Entering Link 1 = C:\G03W\l1.exe PID= 4412. 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 14-Feb-2011 ****************************************** %chk=part_ii6.chk %mem=500MB %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 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 H 6 B8 3 A7 1 D6 0 H 1 B9 3 A8 6 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 C 11 B12 2 A11 1 D10 0 H 13 B13 11 A12 2 D11 0 H 1 B14 13 A13 11 D12 0 H 11 B15 2 A14 1 D13 0 Variables: B1 2.8952 B2 1.69497 B3 1.07 B4 1.07 B5 1.3552 B6 1.07 B7 1.07 B8 2.39387 B9 1.07 B10 1.3552 B11 1.07 B12 1.54 B13 1.07 B14 1.07 B15 2.10512 A1 63.08383 A2 91.683 A3 60.47512 A4 117.60807 A5 120. A6 120. A7 139.63504 A8 116.91763 A9 60. A10 120. A11 120. A12 120. A13 120. A14 26.11583 D1 126.17168 D2 -109.89509 D3 0.7313 D4 109.89145 D5 -70.1098 D6 -1.66823 D7 -179.26987 D8 -125.68425 D9 180. D10 0. D11 180. D12 0. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3552 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.2502 calculate D2E/DX2 analytically ! ! R11 R(5,15) 0.7165 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.2732 calculate D2E/DX2 analytically ! ! R15 R(8,16) 0.7478 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.54 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 120.0 calculate D2E/DX2 analytically ! ! A2 A(10,1,15) 120.0 calculate D2E/DX2 analytically ! ! A3 A(13,1,15) 120.0 calculate D2E/DX2 analytically ! ! A4 A(9,2,11) 120.0 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 120.0 calculate D2E/DX2 analytically ! ! A6 A(11,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 128.1878 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 101.6534 calculate D2E/DX2 analytically ! ! A12 A(3,6,7) 120.0 calculate D2E/DX2 analytically ! ! A13 A(3,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(3,6,16) 99.8234 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 129.7411 calculate D2E/DX2 analytically ! ! A17 A(2,11,12) 120.0 calculate D2E/DX2 analytically ! ! A18 A(2,11,13) 120.0 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A20 A(1,13,11) 120.0 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,15,3) 93.5373 calculate D2E/DX2 analytically ! ! A24 A(1,15,5) 111.9042 calculate D2E/DX2 analytically ! ! A25 A(2,16,6) 93.4872 calculate D2E/DX2 analytically ! ! A26 A(2,16,8) 109.6882 calculate D2E/DX2 analytically ! ! D1 D(10,1,13,11) -179.9979 calculate D2E/DX2 analytically ! ! D2 D(10,1,13,14) 0.0021 calculate D2E/DX2 analytically ! ! D3 D(15,1,13,11) 0.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,13,14) -180.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,15,3) -100.3293 calculate D2E/DX2 analytically ! ! D6 D(10,1,15,5) -42.7807 calculate D2E/DX2 analytically ! ! D7 D(13,1,15,3) 79.6728 calculate D2E/DX2 analytically ! ! D8 D(13,1,15,5) 137.2213 calculate D2E/DX2 analytically ! ! D9 D(9,2,11,12) -0.0009 calculate D2E/DX2 analytically ! ! D10 D(9,2,11,13) 179.9991 calculate D2E/DX2 analytically ! ! D11 D(16,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,2,16,6) 100.4272 calculate D2E/DX2 analytically ! ! D14 D(9,2,16,8) 44.2579 calculate D2E/DX2 analytically ! ! D15 D(11,2,16,6) -79.5737 calculate D2E/DX2 analytically ! ! D16 D(11,2,16,8) -135.743 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) 0.0021 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,8) -179.9992 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,16) -148.12 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,7) -179.9988 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,16) 31.8791 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,7) 147.995 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,8) -32.0063 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,16) -0.1271 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,1) 24.4796 calculate D2E/DX2 analytically ! ! D27 D(6,3,15,1) -119.7883 calculate D2E/DX2 analytically ! ! D28 D(3,6,16,2) 119.9755 calculate D2E/DX2 analytically ! ! D29 D(7,6,16,2) -23.5269 calculate D2E/DX2 analytically ! ! D30 D(2,11,13,1) 0.0 calculate D2E/DX2 analytically ! ! D31 D(2,11,13,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) -180.0 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.895200 3 6 0 1.511356 0.000000 0.767291 4 1 0 1.825135 -0.863387 0.218651 5 1 0 1.184608 0.875484 0.246078 6 6 0 1.527765 -0.015327 2.122305 7 1 0 1.854531 -0.890805 2.643518 8 1 0 1.213974 0.848055 2.670945 9 1 0 -0.000012 0.000009 3.965200 10 1 0 -0.000027 0.000020 -1.070000 11 6 0 -0.684604 -0.953280 2.217600 12 1 0 -1.225134 -1.705944 2.752600 13 6 0 -0.684604 -0.953280 0.677600 14 1 0 -1.225134 -1.705944 0.142600 15 1 0 0.540530 0.752664 0.535000 16 1 0 0.540530 0.752664 2.360200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895200 0.000000 3 C 1.694973 2.610018 0.000000 4 H 2.030853 3.352680 1.070000 0.000000 5 H 1.493426 3.031108 1.070000 1.853294 0.000000 6 C 2.615049 1.712211 1.355200 2.105120 2.105120 7 H 3.349777 2.072718 2.105120 2.425200 3.052261 8 H 3.053993 1.497739 2.105120 3.052261 2.425200 9 H 3.965200 1.070000 3.537069 4.255965 4.000207 10 H 1.070000 3.965200 2.379058 2.395268 1.975312 11 C 2.509019 1.355200 2.798996 3.209776 3.274940 12 H 3.462370 2.105120 3.786829 4.054002 4.330505 13 C 1.355200 2.509019 2.395626 2.552940 2.650385 14 H 2.105120 3.462370 3.284640 3.165410 3.532893 15 H 1.070000 2.535590 1.250186 2.088518 0.716517 16 H 2.535590 1.070000 2.011558 2.974569 2.213467 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 H 2.393867 2.445346 1.966734 0.000000 10 H 3.539095 4.245371 4.023385 5.035200 0.000000 11 C 2.404872 2.575367 2.656111 2.105120 3.490808 12 H 3.291490 3.187583 3.532538 2.425200 4.361590 13 C 2.803837 3.211844 3.289807 3.490808 2.105120 14 H 3.788914 4.050108 4.343349 4.361590 2.425200 15 H 2.020886 2.978831 2.241626 3.553160 1.853294 16 H 1.273199 2.123171 0.747789 1.853294 3.553160 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.540000 2.272510 0.000000 14 H 2.272510 2.610000 1.070000 0.000000 15 H 2.691159 3.752342 2.105120 3.052261 0.000000 16 H 2.105120 3.052261 2.691159 3.752342 1.825200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447754 0.157772 -0.400109 2 6 0 1.447435 0.162391 -0.406416 3 6 0 -0.676858 -1.200470 0.258548 4 1 0 -1.223657 -1.106363 1.173455 5 1 0 -1.199955 -1.289903 -0.670577 6 6 0 0.678209 -1.206372 0.276552 7 1 0 1.201306 -1.116957 1.205678 8 1 0 1.225008 -1.300466 -0.638356 9 1 0 2.517432 0.164105 -0.408760 10 1 0 -2.517750 0.156081 -0.397808 11 6 0 0.769407 1.193615 0.153426 12 1 0 1.304065 2.009526 0.593119 13 6 0 -0.770587 1.191158 0.156781 14 1 0 -1.305925 2.005362 0.598805 15 1 0 -0.912416 -0.656431 -0.842134 16 1 0 0.912777 -0.653519 -0.846110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2227349 4.5256509 2.7495755 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 246.2854510427 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) = -230.969265360 A.U. after 14 cycles Convg = 0.9449D-08 -V/T = 1.9924 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. 48 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 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 -- -11.19174 -11.18985 -11.16439 -11.16231 -11.15588 Alpha occ. eigenvalues -- -11.15544 -1.27440 -1.15834 -1.02521 -0.90635 Alpha occ. eigenvalues -- -0.89074 -0.76539 -0.69739 -0.68133 -0.65110 Alpha occ. eigenvalues -- -0.63165 -0.57888 -0.50717 -0.50102 -0.44386 Alpha occ. eigenvalues -- -0.36520 -0.34063 -0.24015 Alpha virt. eigenvalues -- 0.17187 0.17721 0.25204 0.26499 0.29571 Alpha virt. eigenvalues -- 0.30966 0.32303 0.33816 0.37875 0.37916 Alpha virt. eigenvalues -- 0.39752 0.40180 0.47758 0.53495 0.54440 Alpha virt. eigenvalues -- 0.66800 0.70392 0.76259 0.86845 0.91648 Alpha virt. eigenvalues -- 0.95365 0.95689 0.99710 1.01988 1.02996 Alpha virt. eigenvalues -- 1.04648 1.09333 1.11653 1.14912 1.18093 Alpha virt. eigenvalues -- 1.21479 1.23643 1.29035 1.31414 1.32867 Alpha virt. eigenvalues -- 1.35268 1.35543 1.41003 1.41180 1.53929 Alpha virt. eigenvalues -- 1.57303 1.58963 1.64099 1.65374 1.69373 Alpha virt. eigenvalues -- 1.75068 2.05305 2.13691 2.19665 2.44219 Alpha virt. eigenvalues -- 2.78356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.071645 -0.042694 -0.089663 -0.048955 -0.247902 -0.076327 2 C -0.042694 6.024267 -0.076478 0.002000 0.014013 -0.063581 3 C -0.089663 -0.076478 6.324984 0.357091 0.414763 0.320020 4 H -0.048955 0.002000 0.357091 0.381797 -0.000981 -0.031312 5 H -0.247902 0.014013 0.414763 -0.000981 0.627415 -0.056652 6 C -0.076327 -0.063581 0.320020 -0.031312 -0.056652 6.276966 7 H 0.001886 -0.043167 -0.033054 -0.001185 0.001568 0.359995 8 H 0.014168 -0.239902 -0.057954 0.001456 -0.005571 0.416045 9 H -0.000123 0.405988 0.002574 -0.000035 -0.000098 -0.010534 10 H 0.406652 -0.000112 -0.011176 -0.003854 -0.003859 0.002537 11 C -0.080884 0.262385 -0.021024 0.003218 -0.001696 -0.146484 12 H 0.001561 -0.051874 0.000155 -0.000007 0.000002 0.000618 13 C 0.259087 -0.080877 -0.149951 -0.001278 0.034569 -0.022087 14 H -0.052267 0.001558 0.000707 0.000476 -0.000586 0.000142 15 H 0.437173 0.012349 -0.394735 0.020858 -0.048690 -0.051393 16 H 0.012209 0.436825 -0.054631 0.001282 0.006574 -0.387260 7 8 9 10 11 12 1 C 0.001886 0.014168 -0.000123 0.406652 -0.080884 0.001561 2 C -0.043167 -0.239902 0.405988 -0.000112 0.262385 -0.051874 3 C -0.033054 -0.057954 0.002574 -0.011176 -0.021024 0.000155 4 H -0.001185 0.001456 -0.000035 -0.003854 0.003218 -0.000007 5 H 0.001568 -0.005571 -0.000098 -0.003859 -0.001696 0.000002 6 C 0.359995 0.416045 -0.010534 0.002537 -0.146484 0.000618 7 H 0.384213 -0.002552 -0.003327 -0.000034 -0.001484 0.000459 8 H -0.002552 0.620408 -0.004014 -0.000093 0.033001 -0.000546 9 H -0.003327 -0.004014 0.418590 0.000002 -0.037106 -0.001482 10 H -0.000034 -0.000093 0.000002 0.418187 0.001972 -0.000023 11 C -0.001484 0.033001 -0.037106 0.001972 5.284755 0.407145 12 H 0.000459 -0.000546 -0.001482 -0.000023 0.407145 0.449198 13 C 0.003266 -0.001690 0.001986 -0.036608 0.572246 -0.022233 14 H -0.000009 0.000004 -0.000023 -0.001518 -0.022402 -0.000645 15 H 0.001123 0.006323 -0.000213 -0.022779 -0.000951 0.000107 16 H 0.020513 -0.048798 -0.023093 -0.000222 -0.041371 0.002971 13 14 15 16 1 C 0.259087 -0.052267 0.437173 0.012209 2 C -0.080877 0.001558 0.012349 0.436825 3 C -0.149951 0.000707 -0.394735 -0.054631 4 H -0.001278 0.000476 0.020858 0.001282 5 H 0.034569 -0.000586 -0.048690 0.006574 6 C -0.022087 0.000142 -0.051393 -0.387260 7 H 0.003266 -0.000009 0.001123 0.020513 8 H -0.001690 0.000004 0.006323 -0.048798 9 H 0.001986 -0.000023 -0.000213 -0.023093 10 H -0.036608 -0.001518 -0.022779 -0.000222 11 C 0.572246 -0.022402 -0.000951 -0.041371 12 H -0.022233 -0.000645 0.000107 0.002971 13 C 5.286192 0.406968 -0.040789 -0.000360 14 H 0.406968 0.450301 0.003082 0.000103 15 H -0.040789 0.003082 0.777295 0.045295 16 H -0.000360 0.000103 0.045295 0.776170 Mulliken atomic charges: 1 1 C -0.565565 2 C -0.560700 3 C -0.531628 4 H 0.319430 5 H 0.267131 6 C -0.530693 7 H 0.311789 8 H 0.269717 9 H 0.250909 10 H 0.250931 11 C -0.211320 12 H 0.214594 13 C -0.208441 14 H 0.214110 15 H 0.255946 16 H 0.253792 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058689 2 C -0.055999 3 C 0.054932 4 H 0.000000 5 H 0.000000 6 C 0.050813 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.003274 12 H 0.000000 13 C 0.005669 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.164505 2 C -0.144169 3 C -0.325196 4 H 0.099607 5 H 0.172688 6 C -0.308726 7 H 0.092085 8 H 0.169892 9 H 0.065414 10 H 0.066415 11 C -0.087065 12 H 0.040870 13 C -0.070409 14 H 0.039671 15 H 0.185289 16 H 0.168138 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087199 2 C 0.089384 3 C -0.052901 4 H 0.000000 5 H 0.000000 6 C -0.046749 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.046195 12 H 0.000000 13 C -0.030738 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.4412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0113 Y= -1.0474 Z= 0.9519 Tot= 1.4153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5625 YY= -44.5411 ZZ= -41.9143 XY= 0.0540 XZ= -0.0928 YZ= 3.5020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4435 YY= -4.5352 ZZ= -1.9083 XY= 0.0540 XZ= -0.0928 YZ= 3.5020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0163 YYY= 12.2622 ZZZ= 6.1327 XYY= 0.0094 XXY= 1.6223 XXZ= 1.8109 XZZ= -0.0004 YZZ= -5.1399 YYZ= 1.6106 XYZ= -0.0264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.2072 YYYY= -324.3063 ZZZZ= -89.9473 XXXY= 0.1842 XXXZ= -0.4566 YYYX= 0.0682 YYYZ= 14.4269 ZZZX= 0.0141 ZZZY= 1.8725 XXYY= -104.2373 XXZZ= -72.2662 YYZZ= -63.5543 XXYZ= 4.0736 YYXZ= -0.0039 ZZXY= 0.0456 N-N= 2.462854510427D+02 E-N=-1.029893532753D+03 KE= 2.327409558737D+02 Exact polarizability: 73.024 -0.102 59.953 0.007 2.003 34.893 Approx polarizability: 73.867 -0.112 62.724 -0.005 1.462 35.303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.098458930 -0.039416515 -0.002867264 2 6 -0.085710563 -0.034490789 -0.000888506 3 6 0.104656355 -0.060913984 -0.080134439 4 1 0.032928958 0.011209318 0.006019058 5 1 0.280146215 0.072956641 -0.056968673 6 6 0.096597101 -0.061454242 0.082700622 7 1 0.028981694 0.010044542 -0.005883710 8 1 0.258412694 0.059207719 0.049670436 9 1 0.016413506 0.006868801 -0.000720266 10 1 0.017058313 0.006847583 0.000883653 11 6 -0.062308931 -0.035536487 -0.136714183 12 1 -0.000901075 -0.006102978 -0.005018741 13 6 -0.062419739 -0.035858026 0.135921678 14 1 -0.001149542 -0.006269741 0.005118340 15 1 -0.272209556 0.052256960 0.035848119 16 1 -0.252036501 0.060651197 -0.026966126 ------------------------------------------------------------------- Cartesian Forces: Max 0.280146215 RMS 0.093225406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230472926 RMS 0.060139067 Search for a saddle point. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07783 -0.01289 0.00008 0.00260 0.01177 Eigenvalues --- 0.01733 0.01868 0.02800 0.02918 0.03506 Eigenvalues --- 0.03660 0.04622 0.05388 0.08074 0.08680 Eigenvalues --- 0.09853 0.10631 0.11398 0.12036 0.12645 Eigenvalues --- 0.13834 0.16122 0.16445 0.19130 0.19542 Eigenvalues --- 0.23008 0.24561 0.27304 0.28772 0.30854 Eigenvalues --- 0.32377 0.40089 0.40112 0.40465 0.40495 Eigenvalues --- 0.40618 0.40640 0.44312 0.53385 0.58304 Eigenvalues --- 0.61626 0.731231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01033 -0.12444 0.03402 0.01017 -0.12866 R6 R7 R8 R9 R10 1 0.03273 -0.01616 -0.03956 -0.16399 0.17841 R11 R12 R13 R14 R15 1 -0.01316 -0.01451 -0.03205 0.18207 -0.02087 R16 R17 R18 A1 A2 1 -0.00008 0.23640 -0.00003 0.02116 0.02313 A3 A4 A5 A6 A7 1 -0.04429 0.02260 0.01390 -0.03650 -0.15466 A8 A9 A10 A11 A12 1 0.07440 -0.21189 0.08026 0.04319 0.06999 A13 A14 A15 A16 A17 1 0.08394 0.03208 -0.15392 -0.19909 0.00546 A18 A19 A20 A21 A22 1 0.01857 -0.02403 0.01779 0.00672 -0.02451 A23 A24 A25 A26 D1 1 0.26903 0.03892 0.28582 0.02806 0.03279 D2 D3 D4 D5 D6 1 0.02262 0.18566 0.17549 0.08935 0.05015 D7 D8 D9 D10 D11 1 -0.06352 -0.10271 -0.02123 -0.02755 -0.19159 D12 D13 D14 D15 D16 1 -0.19791 -0.08082 -0.05167 0.08954 0.11870 D17 D18 D19 D20 D21 1 -0.00720 0.30103 0.20059 -0.29402 0.01421 D22 D23 D24 D25 D26 1 -0.08624 -0.21868 0.08955 -0.01090 -0.06512 D27 D28 D29 D30 D31 1 0.02749 -0.02639 0.06845 -0.00569 0.00448 D32 D33 1 -0.01201 -0.00184 RFO step: Lambda0=5.086753622D-03 Lambda=-3.52237662D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04408441 RMS(Int)= 0.00079164 Iteration 2 RMS(Cart)= 0.00062067 RMS(Int)= 0.00040955 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00040955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00088 0.00000 0.00046 0.00046 2.02246 R2 2.56096 0.07268 0.00000 0.02760 0.02751 2.58846 R3 2.02201 0.11390 0.00000 0.01949 0.01962 2.04163 R4 2.02201 -0.00072 0.00000 0.00043 0.00043 2.02244 R5 2.56096 0.07444 0.00000 0.02836 0.02823 2.58918 R6 2.02201 0.10357 0.00000 0.01662 0.01670 2.03871 R7 2.02201 -0.00247 0.00000 0.00046 0.00046 2.02246 R8 2.02201 0.00507 0.00000 0.00062 -0.00023 2.02178 R9 2.56096 0.07340 0.00000 0.03854 0.03876 2.59972 R10 2.36251 0.16458 0.00000 0.07714 0.07758 2.44009 R11 1.35402 0.23047 0.00000 0.12437 0.12484 1.47887 R12 2.02201 -0.00223 0.00000 0.00046 0.00046 2.02247 R13 2.02201 -0.00098 0.00000 -0.00142 -0.00205 2.01996 R14 2.40600 0.15884 0.00000 0.07725 0.07754 2.48353 R15 1.41312 0.20987 0.00000 0.12336 0.12380 1.53692 R16 2.02201 0.00224 0.00000 0.00133 0.00133 2.02334 R17 2.91018 -0.11723 0.00000 -0.10865 -0.10888 2.80130 R18 2.02201 0.00243 0.00000 0.00140 0.00140 2.02340 A1 2.09440 -0.00171 0.00000 0.00009 -0.00005 2.09434 A2 2.09440 -0.03308 0.00000 -0.01984 -0.01998 2.07442 A3 2.09440 0.03479 0.00000 0.01975 0.01992 2.11432 A4 2.09440 -0.00338 0.00000 -0.00078 -0.00089 2.09350 A5 2.09440 -0.03402 0.00000 -0.01883 -0.01895 2.07545 A6 2.09440 0.03740 0.00000 0.01962 0.01968 2.11407 A7 2.09440 -0.00386 0.00000 0.01798 0.01790 2.11230 A8 2.09440 -0.01593 0.00000 -0.00829 -0.00848 2.08591 A9 2.23730 0.02543 0.00000 0.02738 0.02719 2.26449 A10 2.09440 0.01978 0.00000 -0.00968 -0.01090 2.08350 A11 1.77419 -0.02838 0.00000 -0.01714 -0.01658 1.75761 A12 2.09440 -0.01667 0.00000 -0.00880 -0.00905 2.08534 A13 2.09440 0.01881 0.00000 -0.00965 -0.01102 2.08338 A14 1.74225 -0.02046 0.00000 -0.01360 -0.01297 1.72928 A15 2.09440 -0.00214 0.00000 0.01845 0.01845 2.11284 A16 2.26441 0.02088 0.00000 0.02522 0.02498 2.28939 A17 2.09440 0.00372 0.00000 -0.00179 -0.00169 2.09270 A18 2.09440 0.00688 0.00000 0.00322 0.00301 2.09741 A19 2.09440 -0.01061 0.00000 -0.00143 -0.00134 2.09306 A20 2.09440 0.00456 0.00000 0.00312 0.00296 2.09735 A21 2.09440 0.00512 0.00000 -0.00173 -0.00166 2.09273 A22 2.09440 -0.00967 0.00000 -0.00138 -0.00132 2.09308 A23 1.63253 0.09709 0.00000 0.00943 0.00978 1.64232 A24 1.95310 0.06530 0.00000 0.03890 0.03853 1.99163 A25 1.63166 0.08857 0.00000 0.00501 0.00554 1.63720 A26 1.91442 0.06918 0.00000 0.04183 0.04118 1.95560 D1 -3.14156 0.01739 0.00000 -0.00731 -0.00756 3.13407 D2 0.00004 0.01090 0.00000 -0.00038 -0.00044 -0.00041 D3 0.00000 0.00940 0.00000 -0.02303 -0.02339 -0.02339 D4 3.14159 0.00291 0.00000 -0.01611 -0.01627 3.12532 D5 -1.75108 0.06586 0.00000 0.02970 0.02874 -1.72233 D6 -0.74666 -0.02029 0.00000 -0.03021 -0.02956 -0.77623 D7 1.39055 0.07385 0.00000 0.04542 0.04440 1.43495 D8 2.39496 -0.01230 0.00000 -0.01448 -0.01391 2.38105 D9 -0.00002 -0.01077 0.00000 -0.00004 0.00000 -0.00002 D10 3.14158 -0.01874 0.00000 0.00598 0.00622 -3.13539 D11 3.14159 0.00041 0.00000 0.01952 0.01964 -3.12196 D12 0.00000 -0.00757 0.00000 0.02554 0.02586 0.02586 D13 1.75279 -0.06494 0.00000 -0.02941 -0.02857 1.72422 D14 0.77245 0.01909 0.00000 0.02922 0.02866 0.80111 D15 -1.38882 -0.07612 0.00000 -0.04896 -0.04801 -1.43683 D16 -2.36916 0.00791 0.00000 0.00967 0.00922 -2.35994 D17 0.00004 -0.00076 0.00000 0.00095 0.00093 0.00097 D18 -3.14158 -0.03905 0.00000 -0.05957 -0.05953 3.08208 D19 -2.58518 0.01262 0.00000 -0.01237 -0.01252 -2.59770 D20 -3.14157 0.04156 0.00000 0.05888 0.05877 -3.08281 D21 0.00000 0.00327 0.00000 -0.00164 -0.00169 -0.00169 D22 0.55640 0.05495 0.00000 0.04556 0.04532 0.60171 D23 2.58300 -0.01748 0.00000 0.01361 0.01380 2.59680 D24 -0.55861 -0.05577 0.00000 -0.04691 -0.04666 -0.60527 D25 -0.00222 -0.00410 0.00000 0.00029 0.00035 -0.00187 D26 0.42725 0.02305 0.00000 0.02169 0.02166 0.44891 D27 -2.09070 0.06330 0.00000 0.02606 0.02596 -2.06474 D28 2.09397 -0.05785 0.00000 -0.02430 -0.02432 2.06965 D29 -0.41062 -0.02197 0.00000 -0.02087 -0.02096 -0.43158 D30 0.00000 0.00202 0.00000 0.00129 0.00126 0.00126 D31 3.14159 0.00851 0.00000 -0.00564 -0.00586 3.13574 D32 3.14159 -0.00595 0.00000 0.00731 0.00748 -3.13411 D33 0.00000 0.00054 0.00000 0.00038 0.00036 0.00036 Item Value Threshold Converged? Maximum Force 0.230473 0.000450 NO RMS Force 0.060139 0.000300 NO Maximum Displacement 0.148899 0.001800 NO RMS Displacement 0.044102 0.001200 NO Predicted change in Energy=-1.255670D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025961 -0.014197 0.017741 2 6 0 -0.023835 -0.015227 2.877152 3 6 0 1.550771 0.009329 0.757516 4 1 0 1.903929 -0.844746 0.217841 5 1 0 1.236411 0.894245 0.244931 6 6 0 1.565351 -0.004580 2.133082 7 1 0 1.930626 -0.869246 2.647234 8 1 0 1.263855 0.869515 2.669400 9 1 0 -0.020520 -0.022809 3.947347 10 1 0 -0.023460 -0.020124 -1.052482 11 6 0 -0.730292 -0.966042 2.188571 12 1 0 -1.277922 -1.715170 2.722722 13 6 0 -0.731924 -0.964927 0.706187 14 1 0 -1.281014 -1.713067 0.172080 15 1 0 0.522789 0.758693 0.536146 16 1 0 0.520109 0.759283 2.359320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859412 0.000000 3 C 1.741811 2.640614 0.000000 4 H 2.110528 3.387671 1.070241 0.000000 5 H 1.571771 3.056787 1.069880 1.862903 0.000000 6 C 2.647081 1.754783 1.375714 2.118647 2.116886 7 H 3.387267 2.145257 2.118305 2.429663 3.059885 8 H 3.078290 1.576095 2.116020 3.059171 2.424750 9 H 3.929619 1.070227 3.555982 4.276482 4.016061 10 H 1.070242 3.929637 2.398992 2.451234 2.026481 11 C 2.472772 1.370137 2.864004 3.292053 3.332616 12 H 3.431857 2.118110 3.851939 4.142009 4.389802 13 C 1.369756 2.473137 2.482440 2.683402 2.746566 14 H 2.117815 3.432284 3.365768 3.301505 3.625026 15 H 1.080384 2.525482 1.291239 2.140066 0.782582 16 H 2.525759 1.078838 2.047063 3.012275 2.236502 6 7 8 9 10 6 C 0.000000 7 H 1.070245 0.000000 8 H 1.068915 1.862355 0.000000 9 H 2.409746 2.492734 2.019656 0.000000 10 H 3.559829 4.269351 4.037455 4.999831 0.000000 11 C 2.489471 2.701894 2.752652 2.118196 3.449464 12 H 3.370162 3.319046 3.625475 2.438206 4.324237 13 C 2.869803 3.296360 3.347016 3.449463 2.118371 14 H 3.855678 4.141625 4.402578 4.324171 2.438658 15 H 2.054198 3.014778 2.261025 3.541501 1.851670 16 H 1.314230 2.173605 0.813301 1.850886 3.541657 11 12 13 14 15 11 C 0.000000 12 H 1.070704 0.000000 13 C 1.482385 2.219772 0.000000 14 H 2.219815 2.550645 1.070740 0.000000 15 H 2.697302 3.760808 2.138712 3.081534 0.000000 16 H 2.137617 3.080242 2.696912 3.760396 1.823176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431197 0.177872 -0.395496 2 6 0 1.428157 0.195161 -0.401473 3 6 0 -0.680229 -1.255083 0.249942 4 1 0 -1.217648 -1.216175 1.174649 5 1 0 -1.194760 -1.349116 -0.683363 6 6 0 0.695401 -1.253353 0.264965 7 1 0 1.211866 -1.214006 1.201523 8 1 0 1.229835 -1.347559 -0.655950 9 1 0 2.498346 0.202403 -0.396124 10 1 0 -2.501377 0.171094 -0.386144 11 6 0 0.734278 1.233676 0.161816 12 1 0 1.264290 2.050844 0.606485 13 6 0 -0.748080 1.224946 0.164164 14 1 0 -1.286309 2.036003 0.610236 15 1 0 -0.908665 -0.643478 -0.864084 16 1 0 0.914444 -0.629328 -0.870735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9008964 4.6206421 2.6894329 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 243.7467294094 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) = -231.095364975 A.U. after 14 cycles Convg = 0.2435D-08 -V/T = 1.9942 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.072271815 -0.032956170 0.010214080 2 6 -0.062491124 -0.029996453 -0.012731660 3 6 0.080959113 -0.052213018 -0.060229347 4 1 0.026659922 0.011567439 0.003133338 5 1 0.231975410 0.054740208 -0.036560732 6 6 0.074483337 -0.052755292 0.061969947 7 1 0.023943945 0.010473478 -0.003168123 8 1 0.216579709 0.045837540 0.032178509 9 1 0.014044968 0.005678645 0.000019784 10 1 0.014660510 0.005525389 0.000071679 11 6 -0.046458588 -0.021560445 -0.108779645 12 1 0.000248137 -0.005030673 -0.003106126 13 6 -0.045992954 -0.022060266 0.108457839 14 1 0.000094707 -0.005192519 0.003195969 15 1 -0.235168199 0.041053006 0.013643892 16 1 -0.221267078 0.046889131 -0.008309403 ------------------------------------------------------------------- Cartesian Forces: Max 0.235168199 RMS 0.076915454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188116124 RMS 0.047669353 Search for a saddle point. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07400 -0.01290 -0.00028 0.00245 0.01176 Eigenvalues --- 0.01730 0.01868 0.02800 0.02999 0.03506 Eigenvalues --- 0.03707 0.04623 0.05426 0.08060 0.08663 Eigenvalues --- 0.09993 0.10629 0.11461 0.12033 0.12808 Eigenvalues --- 0.13834 0.16373 0.16502 0.19093 0.19531 Eigenvalues --- 0.22704 0.24554 0.26624 0.28766 0.30811 Eigenvalues --- 0.32578 0.40020 0.40096 0.40444 0.40489 Eigenvalues --- 0.40607 0.40636 0.43350 0.53326 0.58295 Eigenvalues --- 0.61466 0.716731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01053 -0.12489 0.03040 0.01033 -0.12885 R6 R7 R8 R9 R10 1 0.02848 -0.01608 -0.05396 -0.16412 0.19117 R11 R12 R13 R14 R15 1 -0.01310 -0.01437 -0.04668 0.19677 -0.01874 R16 R17 R18 A1 A2 1 0.00021 0.21049 0.00029 0.02076 0.02249 A3 A4 A5 A6 A7 1 -0.04114 0.02210 0.01380 -0.03301 -0.14680 A8 A9 A10 A11 A12 1 0.08305 -0.22008 0.07879 0.04505 0.07874 A13 A14 A15 A16 A17 1 0.08350 0.03317 -0.14542 -0.20630 0.00225 A18 A19 A20 A21 A22 1 0.02320 -0.02545 0.02253 0.00337 -0.02587 A23 A24 A25 A26 D1 1 0.26377 0.05267 0.27982 0.04252 0.02543 D2 D3 D4 D5 D6 1 0.02105 0.18258 0.17820 0.08511 0.04882 D7 D8 D9 D10 D11 1 -0.07028 -0.10657 -0.01998 -0.02056 -0.19352 D12 D13 D14 D15 D16 1 -0.19410 -0.07611 -0.05078 0.09577 0.12110 D17 D18 D19 D20 D21 1 -0.00650 0.30184 0.19996 -0.29522 0.01312 D22 D23 D24 D25 D26 1 -0.08876 -0.21694 0.09141 -0.01048 -0.05886 D27 D28 D29 D30 D31 1 0.02571 -0.02384 0.06349 -0.00568 -0.00118 D32 D33 1 -0.00637 -0.00186 RFO step: Lambda0=4.454694773D-03 Lambda=-2.72255628D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.03871147 RMS(Int)= 0.00081667 Iteration 2 RMS(Cart)= 0.00062682 RMS(Int)= 0.00040912 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00040912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02246 -0.00007 0.00000 0.00077 0.00077 2.02323 R2 2.58846 0.04956 0.00000 0.02218 0.02217 2.61063 R3 2.04163 0.07887 0.00000 0.00546 0.00552 2.04715 R4 2.02244 0.00002 0.00000 0.00073 0.00073 2.02317 R5 2.58918 0.05062 0.00000 0.02261 0.02255 2.61174 R6 2.03871 0.07142 0.00000 0.00368 0.00369 2.04239 R7 2.02246 -0.00201 0.00000 0.00053 0.00053 2.02299 R8 2.02178 -0.00081 0.00000 -0.00169 -0.00238 2.01940 R9 2.59972 0.05458 0.00000 0.03363 0.03370 2.63342 R10 2.44009 0.13703 0.00000 0.08298 0.08317 2.52326 R11 1.47887 0.18812 0.00000 0.12733 0.12790 1.60677 R12 2.02247 -0.00181 0.00000 0.00051 0.00051 2.02298 R13 2.01996 -0.00447 0.00000 -0.00289 -0.00335 2.01661 R14 2.48353 0.13307 0.00000 0.08283 0.08283 2.56637 R15 1.53692 0.17349 0.00000 0.12740 0.12797 1.66488 R16 2.02334 0.00184 0.00000 0.00125 0.00125 2.02459 R17 2.80130 -0.09652 0.00000 -0.09365 -0.09372 2.70759 R18 2.02340 0.00199 0.00000 0.00130 0.00130 2.02470 A1 2.09434 -0.00081 0.00000 0.00091 0.00083 2.09517 A2 2.07442 -0.02686 0.00000 -0.01794 -0.01803 2.05639 A3 2.11432 0.02760 0.00000 0.01682 0.01687 2.13119 A4 2.09350 -0.00198 0.00000 0.00028 0.00023 2.09373 A5 2.07545 -0.02739 0.00000 -0.01687 -0.01693 2.05851 A6 2.11407 0.02924 0.00000 0.01624 0.01619 2.13026 A7 2.11230 -0.00263 0.00000 0.01779 0.01779 2.13009 A8 2.08591 -0.01018 0.00000 -0.00660 -0.00694 2.07897 A9 2.26449 0.01731 0.00000 0.02508 0.02492 2.28941 A10 2.08350 0.01093 0.00000 -0.01437 -0.01580 2.06770 A11 1.75761 -0.02047 0.00000 -0.01424 -0.01364 1.74397 A12 2.08534 -0.01099 0.00000 -0.00722 -0.00763 2.07771 A13 2.08338 0.01019 0.00000 -0.01444 -0.01602 2.06736 A14 1.72928 -0.01442 0.00000 -0.01073 -0.01007 1.71921 A15 2.11284 -0.00104 0.00000 0.01815 0.01818 2.13102 A16 2.28939 0.01396 0.00000 0.02301 0.02282 2.31221 A17 2.09270 0.00225 0.00000 -0.00252 -0.00249 2.09021 A18 2.09741 0.00486 0.00000 0.00193 0.00183 2.09924 A19 2.09306 -0.00709 0.00000 0.00053 0.00056 2.09362 A20 2.09735 0.00339 0.00000 0.00195 0.00189 2.09924 A21 2.09273 0.00316 0.00000 -0.00256 -0.00256 2.09018 A22 2.09308 -0.00655 0.00000 0.00054 0.00054 2.09362 A23 1.64232 0.07267 0.00000 0.00312 0.00346 1.64578 A24 1.99163 0.05377 0.00000 0.03415 0.03357 2.02520 A25 1.63720 0.06685 0.00000 -0.00083 -0.00035 1.63685 A26 1.95560 0.05608 0.00000 0.03655 0.03572 1.99132 D1 3.13407 0.00861 0.00000 -0.01296 -0.01312 3.12096 D2 -0.00041 0.00714 0.00000 -0.00168 -0.00172 -0.00213 D3 -0.02339 0.00315 0.00000 -0.02965 -0.02991 -0.05330 D4 3.12532 0.00167 0.00000 -0.01837 -0.01851 3.10680 D5 -1.72233 0.04934 0.00000 0.02718 0.02638 -1.69595 D6 -0.77623 -0.01796 0.00000 -0.03584 -0.03524 -0.81147 D7 1.43495 0.05452 0.00000 0.04352 0.04266 1.47761 D8 2.38105 -0.01278 0.00000 -0.01950 -0.01897 2.36209 D9 -0.00002 -0.00723 0.00000 0.00104 0.00106 0.00104 D10 -3.13539 -0.00978 0.00000 0.01143 0.01159 -3.12380 D11 -3.12196 0.00084 0.00000 0.02172 0.02181 -3.10014 D12 0.02586 -0.00170 0.00000 0.03212 0.03234 0.05820 D13 1.72422 -0.04869 0.00000 -0.02690 -0.02622 1.69800 D14 0.80111 0.01699 0.00000 0.03445 0.03395 0.83505 D15 -1.43683 -0.05641 0.00000 -0.04719 -0.04639 -1.48322 D16 -2.35994 0.00927 0.00000 0.01416 0.01377 -2.34617 D17 0.00097 -0.00049 0.00000 0.00103 0.00101 0.00197 D18 3.08208 -0.03476 0.00000 -0.06368 -0.06348 3.01860 D19 -2.59770 0.00914 0.00000 -0.01439 -0.01445 -2.61215 D20 -3.08281 0.03621 0.00000 0.06251 0.06227 -3.02054 D21 -0.00169 0.00195 0.00000 -0.00219 -0.00221 -0.00391 D22 0.60171 0.04585 0.00000 0.04709 0.04681 0.64852 D23 2.59680 -0.01240 0.00000 0.01594 0.01603 2.61283 D24 -0.60527 -0.04666 0.00000 -0.04876 -0.04845 -0.65372 D25 -0.00187 -0.00276 0.00000 0.00052 0.00057 -0.00129 D26 0.44891 0.01756 0.00000 0.02039 0.02064 0.46955 D27 -2.06474 0.04642 0.00000 0.02041 0.02063 -2.04411 D28 2.06965 -0.04258 0.00000 -0.01915 -0.01947 2.05018 D29 -0.43158 -0.01696 0.00000 -0.02016 -0.02049 -0.45207 D30 0.00126 0.00141 0.00000 0.00117 0.00114 0.00239 D31 3.13574 0.00293 0.00000 -0.01013 -0.01030 3.12544 D32 -3.13411 -0.00116 0.00000 0.01157 0.01170 -3.12242 D33 0.00036 0.00035 0.00000 0.00028 0.00026 0.00063 Item Value Threshold Converged? Maximum Force 0.188116 0.000450 NO RMS Force 0.047669 0.000300 NO Maximum Displacement 0.129817 0.001800 NO RMS Displacement 0.038752 0.001200 NO Predicted change in Energy=-9.782502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048449 -0.025759 0.034337 2 6 0 -0.044507 -0.028131 2.860482 3 6 0 1.582768 0.014298 0.748955 4 1 0 1.972625 -0.828891 0.216920 5 1 0 1.285721 0.911506 0.250226 6 6 0 1.595511 0.001854 2.142389 7 1 0 1.996832 -0.850433 2.650866 8 1 0 1.311608 0.890039 2.661352 9 1 0 -0.032702 -0.044491 3.930905 10 1 0 -0.038117 -0.039080 -1.036179 11 6 0 -0.771136 -0.975006 2.163662 12 1 0 -1.321552 -1.722491 2.698581 13 6 0 -0.774128 -0.972719 0.730874 14 1 0 -1.327275 -1.718186 0.195842 15 1 0 0.498479 0.763725 0.535464 16 1 0 0.493234 0.764691 2.360111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826149 0.000000 3 C 1.781335 2.666153 0.000000 4 H 2.182453 3.420301 1.070522 0.000000 5 H 1.644714 3.076664 1.068621 1.871344 0.000000 6 C 2.673435 1.790591 1.393548 2.130677 2.122197 7 H 3.421914 2.210697 2.129901 2.434162 3.061566 8 H 3.096717 1.649769 2.120781 3.060541 2.411361 9 H 3.896646 1.070613 3.569035 4.293054 4.024869 10 H 1.070648 3.896681 2.411808 2.497427 2.076294 11 C 2.440773 1.382071 2.919072 3.367400 3.383907 12 H 3.405567 2.127889 3.905451 4.220043 4.441875 13 C 1.381487 2.441275 2.555286 2.798122 2.832720 14 H 2.127390 3.406184 3.431586 3.417694 3.707558 15 H 1.083303 2.515468 1.335253 2.193400 0.850264 16 H 2.515444 1.080789 2.084706 3.053092 2.258585 6 7 8 9 10 6 C 0.000000 7 H 1.070514 0.000000 8 H 1.067143 1.870530 0.000000 9 H 2.419094 2.531215 2.071782 0.000000 10 H 3.574033 4.288778 4.044349 4.967090 0.000000 11 C 2.560416 2.813279 2.839703 2.129388 3.413540 12 H 3.433944 3.431390 3.709478 2.448560 4.292960 13 C 2.925296 3.373358 3.398074 3.413433 2.129758 14 H 3.910277 4.222538 4.454804 4.292770 2.449326 15 H 2.089530 3.053767 2.279591 3.530494 1.844585 16 H 1.358063 2.225752 0.881019 1.843578 3.530321 11 12 13 14 15 11 C 0.000000 12 H 1.071368 0.000000 13 C 1.432793 2.175707 0.000000 14 H 2.175758 2.502749 1.071425 0.000000 15 H 2.699285 3.764686 2.161701 3.099775 0.000000 16 H 2.159577 3.097432 2.698002 3.763375 1.824655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418486 0.173921 -0.391348 2 6 0 1.406822 0.242641 -0.396746 3 6 0 -0.664118 -1.309550 0.243785 4 1 0 -1.192794 -1.329565 1.174440 5 1 0 -1.163211 -1.422355 -0.694368 6 6 0 0.729082 -1.280842 0.255852 7 1 0 1.240793 -1.281273 1.196146 8 1 0 1.247604 -1.376199 -0.671961 9 1 0 2.477064 0.265668 -0.380451 10 1 0 -2.488503 0.142999 -0.371468 11 6 0 0.685480 1.277680 0.167593 12 1 0 1.201253 2.101027 0.619154 13 6 0 -0.746900 1.243297 0.168932 14 1 0 -1.300782 2.041292 0.621005 15 1 0 -0.898320 -0.637452 -0.885964 16 1 0 0.925616 -0.587024 -0.894943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7083652 4.6513693 2.6398138 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 241.7917493973 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) = -231.193999632 A.U. after 13 cycles Convg = 0.5161D-08 -V/T = 1.9955 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049213932 -0.027795479 0.015825395 2 6 -0.041690657 -0.026368004 -0.017469658 3 6 0.061742522 -0.046333782 -0.043862638 4 1 0.021923954 0.011583916 0.001179441 5 1 0.193892278 0.041172755 -0.023953631 6 6 0.056296591 -0.046715625 0.044945933 7 1 0.020029184 0.010649169 -0.001239537 8 1 0.182365880 0.035453822 0.021370123 9 1 0.011388728 0.004782550 0.000347125 10 1 0.011936055 0.004532493 -0.000290851 11 6 -0.034842131 -0.012224024 -0.077508812 12 1 0.000912927 -0.003924522 -0.001556271 13 6 -0.034089603 -0.012872218 0.077457713 14 1 0.000828483 -0.004076861 0.001633036 15 1 -0.205969543 0.034008579 0.000645104 16 1 -0.195510738 0.038127229 0.002477528 ------------------------------------------------------------------- Cartesian Forces: Max 0.205969543 RMS 0.063855707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.155240836 RMS 0.037698334 Search for a saddle point. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07036 -0.01289 -0.00066 0.00230 0.01175 Eigenvalues --- 0.01723 0.01867 0.02800 0.03046 0.03503 Eigenvalues --- 0.03767 0.04621 0.05426 0.08014 0.08412 Eigenvalues --- 0.10130 0.10622 0.11511 0.12022 0.13017 Eigenvalues --- 0.13831 0.16391 0.16658 0.18920 0.19450 Eigenvalues --- 0.21784 0.24528 0.25997 0.28759 0.30756 Eigenvalues --- 0.32947 0.39717 0.40094 0.40396 0.40485 Eigenvalues --- 0.40588 0.40633 0.42171 0.53242 0.58272 Eigenvalues --- 0.61164 0.701911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01059 -0.12434 0.02359 0.01036 -0.12810 R6 R7 R8 R9 R10 1 0.02130 -0.01565 -0.07031 -0.16541 0.20391 R11 R12 R13 R14 R15 1 -0.01855 -0.01392 -0.06333 0.21111 -0.02196 R16 R17 R18 A1 A2 1 0.00058 0.17484 0.00068 0.02002 0.02398 A3 A4 A5 A6 A7 1 -0.03967 0.02124 0.01598 -0.03135 -0.13468 A8 A9 A10 A11 A12 1 0.09278 -0.22862 0.07469 0.04686 0.08867 A13 A14 A15 A16 A17 1 0.08035 0.03445 -0.13258 -0.21399 -0.00254 A18 A19 A20 A21 A22 1 0.02950 -0.02705 0.02897 -0.00168 -0.02732 A23 A24 A25 A26 D1 1 0.25711 0.06565 0.27263 0.05693 0.01748 D2 D3 D4 D5 D6 1 0.02017 0.17786 0.18054 0.08133 0.04499 D7 D8 D9 D10 D11 1 -0.07560 -0.11195 -0.01949 -0.01320 -0.19490 D12 D13 D14 D15 D16 1 -0.18861 -0.07195 -0.04791 0.10022 0.12426 D17 D18 D19 D20 D21 1 -0.00534 0.30436 0.19958 -0.29825 0.01145 D22 D23 D24 D25 D26 1 -0.09333 -0.21477 0.09493 -0.00985 -0.05154 D27 D28 D29 D30 D31 1 0.02484 -0.02244 0.05682 -0.00564 -0.00805 D32 D33 1 0.00043 -0.00198 RFO step: Lambda0=3.208126145D-03 Lambda=-2.15329740D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.03359950 RMS(Int)= 0.00087112 Iteration 2 RMS(Cart)= 0.00064324 RMS(Int)= 0.00043372 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00043372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02323 0.00035 0.00000 0.00098 0.00098 2.02421 R2 2.61063 0.03351 0.00000 0.01667 0.01671 2.62734 R3 2.04715 0.05290 0.00000 -0.00468 -0.00468 2.04247 R4 2.02317 0.00040 0.00000 0.00095 0.00095 2.02411 R5 2.61174 0.03411 0.00000 0.01678 0.01678 2.62852 R6 2.04239 0.04770 0.00000 -0.00512 -0.00516 2.03723 R7 2.02299 -0.00173 0.00000 0.00016 0.00016 2.02315 R8 2.01940 -0.00259 0.00000 -0.00114 -0.00186 2.01754 R9 2.63342 0.04088 0.00000 0.02816 0.02812 2.66154 R10 2.52326 0.11355 0.00000 0.09173 0.09185 2.61512 R11 1.60677 0.15524 0.00000 0.13651 0.13716 1.74392 R12 2.02298 -0.00156 0.00000 0.00013 0.00013 2.02311 R13 2.01661 -0.00469 0.00000 -0.00152 -0.00201 2.01460 R14 2.56637 0.11053 0.00000 0.09068 0.09060 2.65696 R15 1.66488 0.14434 0.00000 0.13603 0.13668 1.80157 R16 2.02459 0.00149 0.00000 0.00097 0.00097 2.02557 R17 2.70759 -0.06953 0.00000 -0.05219 -0.05214 2.65544 R18 2.02470 0.00159 0.00000 0.00098 0.00098 2.02568 A1 2.09517 0.00002 0.00000 0.00169 0.00164 2.09682 A2 2.05639 -0.02114 0.00000 -0.01553 -0.01558 2.04081 A3 2.13119 0.02102 0.00000 0.01335 0.01332 2.14451 A4 2.09373 -0.00075 0.00000 0.00146 0.00143 2.09516 A5 2.05851 -0.02146 0.00000 -0.01473 -0.01477 2.04374 A6 2.13026 0.02201 0.00000 0.01254 0.01243 2.14270 A7 2.13009 -0.00235 0.00000 0.01326 0.01328 2.14336 A8 2.07897 -0.00650 0.00000 -0.00572 -0.00620 2.07277 A9 2.28941 0.01139 0.00000 0.02180 0.02167 2.31108 A10 2.06770 0.00533 0.00000 -0.01460 -0.01613 2.05156 A11 1.74397 -0.01400 0.00000 -0.01037 -0.00971 1.73426 A12 2.07771 -0.00729 0.00000 -0.00633 -0.00688 2.07083 A13 2.06736 0.00475 0.00000 -0.01470 -0.01635 2.05101 A14 1.71921 -0.00928 0.00000 -0.00692 -0.00625 1.71296 A15 2.13102 -0.00099 0.00000 0.01327 0.01327 2.14430 A16 2.31221 0.00890 0.00000 0.01983 0.01969 2.33191 A17 2.09021 0.00105 0.00000 -0.00165 -0.00169 2.08852 A18 2.09924 0.00319 0.00000 -0.00096 -0.00097 2.09827 A19 2.09362 -0.00425 0.00000 0.00242 0.00238 2.09599 A20 2.09924 0.00224 0.00000 -0.00104 -0.00101 2.09823 A21 2.09018 0.00166 0.00000 -0.00164 -0.00170 2.08847 A22 2.09362 -0.00393 0.00000 0.00245 0.00239 2.09601 A23 1.64578 0.05236 0.00000 -0.00181 -0.00167 1.64411 A24 2.02520 0.04126 0.00000 0.02317 0.02255 2.04776 A25 1.63685 0.04828 0.00000 -0.00535 -0.00510 1.63176 A26 1.99132 0.04252 0.00000 0.02489 0.02406 2.01537 D1 3.12096 0.00250 0.00000 -0.01683 -0.01688 3.10408 D2 -0.00213 0.00446 0.00000 -0.00233 -0.00234 -0.00446 D3 -0.05330 -0.00167 0.00000 -0.03505 -0.03519 -0.08849 D4 3.10680 0.00029 0.00000 -0.02054 -0.02065 3.08615 D5 -1.69595 0.03620 0.00000 0.02364 0.02289 -1.67306 D6 -0.81147 -0.01632 0.00000 -0.04052 -0.03983 -0.85130 D7 1.47761 0.03992 0.00000 0.04118 0.04037 1.51798 D8 2.36209 -0.01260 0.00000 -0.02298 -0.02235 2.33974 D9 0.00104 -0.00469 0.00000 0.00150 0.00149 0.00254 D10 -3.12380 -0.00349 0.00000 0.01522 0.01528 -3.10852 D11 -3.10014 0.00163 0.00000 0.02348 0.02353 -3.07661 D12 0.05820 0.00283 0.00000 0.03720 0.03732 0.09552 D13 1.69800 -0.03570 0.00000 -0.02321 -0.02257 1.67543 D14 0.83505 0.01548 0.00000 0.03860 0.03802 0.87307 D15 -1.48322 -0.04146 0.00000 -0.04442 -0.04366 -1.52688 D16 -2.34617 0.00972 0.00000 0.01739 0.01692 -2.32924 D17 0.00197 -0.00033 0.00000 0.00078 0.00076 0.00273 D18 3.01860 -0.03136 0.00000 -0.06621 -0.06587 2.95273 D19 -2.61215 0.00633 0.00000 -0.01552 -0.01551 -2.62766 D20 -3.02054 0.03223 0.00000 0.06487 0.06451 -2.95603 D21 -0.00391 0.00120 0.00000 -0.00212 -0.00213 -0.00604 D22 0.64852 0.03889 0.00000 0.04858 0.04823 0.69675 D23 2.61283 -0.00863 0.00000 0.01655 0.01658 2.62941 D24 -0.65372 -0.03967 0.00000 -0.05043 -0.05006 -0.70378 D25 -0.00129 -0.00198 0.00000 0.00026 0.00031 -0.00099 D26 0.46955 0.01328 0.00000 0.01711 0.01756 0.48711 D27 -2.04411 0.03342 0.00000 0.01375 0.01420 -2.02991 D28 2.05018 -0.03064 0.00000 -0.01282 -0.01334 2.03685 D29 -0.45207 -0.01307 0.00000 -0.01750 -0.01799 -0.47006 D30 0.00239 0.00098 0.00000 0.00094 0.00091 0.00330 D31 3.12544 -0.00093 0.00000 -0.01363 -0.01374 3.11170 D32 -3.12242 0.00213 0.00000 0.01473 0.01480 -3.10762 D33 0.00063 0.00022 0.00000 0.00016 0.00015 0.00078 Item Value Threshold Converged? Maximum Force 0.155241 0.000450 NO RMS Force 0.037698 0.000300 NO Maximum Displacement 0.113789 0.001800 NO RMS Displacement 0.033634 0.001200 NO Predicted change in Energy=-7.759174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068583 -0.034519 0.044879 2 6 0 -0.063009 -0.038376 2.849981 3 6 0 1.608979 0.015562 0.741753 4 1 0 2.032840 -0.815662 0.216768 5 1 0 1.334004 0.926348 0.257287 6 6 0 1.619866 0.004462 2.150096 7 1 0 2.054405 -0.834560 2.653455 8 1 0 1.358304 0.908035 2.651762 9 1 0 -0.037612 -0.062306 3.920527 10 1 0 -0.045272 -0.054447 -1.025850 11 6 0 -0.807953 -0.981541 2.149807 12 1 0 -1.356933 -1.729129 2.687085 13 6 0 -0.812148 -0.978177 0.744618 14 1 0 -1.364942 -1.722798 0.207009 15 1 0 0.467048 0.768402 0.531297 16 1 0 0.459920 0.769633 2.364314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805111 0.000000 3 C 1.817239 2.691297 0.000000 4 H 2.248490 3.454066 1.070607 0.000000 5 H 1.713369 3.099097 1.067638 1.877395 0.000000 6 C 2.698947 1.823114 1.408428 2.140305 2.124692 7 H 3.457139 2.270677 2.139092 2.436855 3.059639 8 H 3.117732 1.719045 2.123082 3.058647 2.394668 9 H 3.875872 1.071114 3.580772 4.309542 4.034613 10 H 1.071168 3.875906 2.421956 2.538129 2.123866 11 C 2.423684 1.390951 2.969578 3.440096 3.436518 12 H 3.393052 2.135280 3.952834 4.292720 4.494065 13 C 1.390328 2.424251 2.617132 2.898101 2.910443 14 H 2.134741 3.393760 3.485980 3.516804 3.782170 15 H 1.080826 2.511603 1.383860 2.249421 0.922845 16 H 2.511126 1.078056 2.126421 3.098256 2.286514 6 7 8 9 10 6 C 0.000000 7 H 1.070585 0.000000 8 H 1.066081 1.876486 0.000000 9 H 2.426133 2.564836 2.121299 0.000000 10 H 3.586473 4.307494 4.052311 4.946390 0.000000 11 C 2.620402 2.910044 2.918069 2.138660 3.394994 12 H 3.486405 3.526841 3.785286 2.457699 4.279124 13 C 2.975842 3.446942 3.450486 3.394868 2.139143 14 H 3.958293 4.297208 4.507124 4.278932 2.458630 15 H 2.129109 3.097216 2.304388 3.525853 1.834192 16 H 1.406005 2.280224 0.953349 1.833428 3.525272 11 12 13 14 15 11 C 0.000000 12 H 1.071883 0.000000 13 C 1.405200 2.152649 0.000000 14 H 2.152711 2.480097 1.071944 0.000000 15 H 2.703240 3.769879 2.175405 3.109248 0.000000 16 H 2.172585 3.106275 2.701187 3.767797 1.833032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328981 -1.383208 -0.388497 2 6 0 -0.123257 1.414345 -0.393140 3 6 0 1.272634 -0.797916 0.239690 4 1 0 1.287507 -1.321872 1.173204 5 1 0 1.352888 -1.292959 -0.702829 6 6 0 1.379619 0.606412 0.249007 7 1 0 1.475226 1.107683 1.190144 8 1 0 1.540296 1.094299 -0.685166 9 1 0 -0.032533 2.481238 -0.364975 10 1 0 -0.392892 -2.452001 -0.356883 11 6 0 -1.232881 0.794634 0.172050 12 1 0 -1.995809 1.390166 0.632717 13 6 0 -1.336641 -0.606730 0.172499 14 1 0 -2.179335 -1.083131 0.632906 15 1 0 0.517795 -0.958651 -0.908984 16 1 0 0.643904 0.870006 -0.919793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7563268 4.4528737 2.5895031 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 239.8903584464 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) = -231.272238732 A.U. after 15 cycles Convg = 0.3536D-08 -V/T = 1.9967 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030711719 -0.024639517 0.017500594 2 6 -0.025010217 -0.024193925 -0.018581372 3 6 0.046726946 -0.040874292 -0.029508115 4 1 0.017825276 0.011123383 -0.000273014 5 1 0.161957221 0.029960691 -0.015819888 6 6 0.042128865 -0.041093142 0.030094291 7 1 0.016487988 0.010352160 0.000255049 8 1 0.153189930 0.026374913 0.014407270 9 1 0.008630092 0.004042133 0.000427787 10 1 0.009084661 0.003746399 -0.000392083 11 6 -0.025720899 -0.005528560 -0.054329294 12 1 0.001227762 -0.002987762 -0.000743853 13 6 -0.024801812 -0.006176865 0.054440478 14 1 0.001189418 -0.003118320 0.000802109 15 1 -0.180222730 0.030059146 -0.006337217 16 1 -0.171980782 0.032953558 0.008057258 ------------------------------------------------------------------- Cartesian Forces: Max 0.180222730 RMS 0.053365736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.128392290 RMS 0.029848984 Search for a saddle point. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.06887 -0.01284 0.00011 0.00250 0.01171 Eigenvalues --- 0.01724 0.01867 0.02799 0.03141 0.03499 Eigenvalues --- 0.03883 0.04619 0.05505 0.07939 0.08647 Eigenvalues --- 0.10206 0.10609 0.11503 0.12001 0.13138 Eigenvalues --- 0.13825 0.16315 0.16542 0.18542 0.19319 Eigenvalues --- 0.20633 0.24458 0.25475 0.28710 0.30680 Eigenvalues --- 0.33047 0.38981 0.40093 0.40356 0.40484 Eigenvalues --- 0.40570 0.40631 0.41381 0.53165 0.58234 Eigenvalues --- 0.61043 0.696681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01065 -0.12408 0.01645 0.01040 -0.12779 R6 R7 R8 R9 R10 1 0.01447 -0.01535 -0.08457 -0.16718 0.21740 R11 R12 R13 R14 R15 1 -0.02129 -0.01367 -0.07764 0.22503 -0.02355 R16 R17 R18 A1 A2 1 0.00067 0.17474 0.00075 0.01926 0.02633 A3 A4 A5 A6 A7 1 -0.03901 0.02052 0.01884 -0.03053 -0.12017 A8 A9 A10 A11 A12 1 0.10080 -0.23378 0.07191 0.04865 0.09726 A13 A14 A15 A16 A17 1 0.07870 0.03577 -0.11807 -0.21863 -0.00434 A18 A19 A20 A21 A22 1 0.03223 -0.02817 0.03153 -0.00358 -0.02816 A23 A24 A25 A26 D1 1 0.25063 0.07322 0.26605 0.06623 0.01210 D2 D3 D4 D5 D6 1 0.01963 0.17136 0.17889 0.07643 0.04070 D7 D8 D9 D10 D11 1 -0.07794 -0.11366 -0.01930 -0.00836 -0.19275 D12 D13 D14 D15 D16 1 -0.18182 -0.06681 -0.04510 0.10197 0.12368 D17 D18 D19 D20 D21 1 -0.00442 0.30350 0.19582 -0.29804 0.00988 D22 D23 D24 D25 D26 1 -0.09781 -0.20967 0.09825 -0.00943 -0.04687 D27 D28 D29 D30 D31 1 0.02077 -0.01811 0.05226 -0.00563 -0.01272 D32 D33 1 0.00493 -0.00216 RFO step: Lambda0=1.509859022D-03 Lambda=-1.71414376D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02976867 RMS(Int)= 0.00086027 Iteration 2 RMS(Cart)= 0.00059662 RMS(Int)= 0.00044525 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00044525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02421 0.00052 0.00000 0.00112 0.00112 2.02533 R2 2.62734 0.02153 0.00000 0.01030 0.01036 2.63770 R3 2.04247 0.03437 0.00000 -0.01062 -0.01065 2.03182 R4 2.02411 0.00054 0.00000 0.00108 0.00108 2.02519 R5 2.62852 0.02188 0.00000 0.01021 0.01024 2.63876 R6 2.03723 0.03092 0.00000 -0.00997 -0.01002 2.02721 R7 2.02315 -0.00145 0.00000 -0.00026 -0.00026 2.02289 R8 2.01754 -0.00283 0.00000 -0.00182 -0.00266 2.01488 R9 2.66154 0.02919 0.00000 0.02008 0.01999 2.68153 R10 2.61512 0.09312 0.00000 0.10105 0.10120 2.71632 R11 1.74392 0.12839 0.00000 0.14383 0.14450 1.88842 R12 2.02311 -0.00130 0.00000 -0.00024 -0.00024 2.02287 R13 2.01460 -0.00391 0.00000 -0.00146 -0.00209 2.01251 R14 2.65696 0.09066 0.00000 0.09916 0.09914 2.75611 R15 1.80157 0.12015 0.00000 0.14251 0.14317 1.94474 R16 2.02557 0.00108 0.00000 0.00067 0.00067 2.02624 R17 2.65544 -0.04961 0.00000 -0.03116 -0.03107 2.62437 R18 2.02568 0.00115 0.00000 0.00066 0.00066 2.02634 A1 2.09682 0.00052 0.00000 0.00226 0.00222 2.09903 A2 2.04081 -0.01607 0.00000 -0.01231 -0.01235 2.02845 A3 2.14451 0.01542 0.00000 0.00935 0.00932 2.15382 A4 2.09516 0.00005 0.00000 0.00242 0.00238 2.09754 A5 2.04374 -0.01630 0.00000 -0.01206 -0.01210 2.03164 A6 2.14270 0.01601 0.00000 0.00863 0.00854 2.15124 A7 2.14336 -0.00262 0.00000 0.00487 0.00506 2.14842 A8 2.07277 -0.00406 0.00000 -0.00338 -0.00382 2.06894 A9 2.31108 0.00725 0.00000 0.01458 0.01440 2.32548 A10 2.05156 0.00187 0.00000 -0.01154 -0.01295 2.03862 A11 1.73426 -0.00935 0.00000 -0.00678 -0.00612 1.72814 A12 2.07083 -0.00477 0.00000 -0.00399 -0.00448 2.06635 A13 2.05101 0.00140 0.00000 -0.01160 -0.01307 2.03794 A14 1.71296 -0.00572 0.00000 -0.00368 -0.00305 1.70991 A15 2.14430 -0.00153 0.00000 0.00464 0.00479 2.14909 A16 2.33191 0.00541 0.00000 0.01291 0.01274 2.34465 A17 2.08852 0.00027 0.00000 -0.00158 -0.00167 2.08685 A18 2.09827 0.00233 0.00000 -0.00092 -0.00085 2.09742 A19 2.09599 -0.00269 0.00000 0.00206 0.00197 2.09796 A20 2.09823 0.00173 0.00000 -0.00098 -0.00089 2.09733 A21 2.08847 0.00067 0.00000 -0.00158 -0.00168 2.08679 A22 2.09601 -0.00252 0.00000 0.00207 0.00196 2.09797 A23 1.64411 0.03557 0.00000 -0.00503 -0.00513 1.63897 A24 2.04776 0.02938 0.00000 0.01029 0.00975 2.05751 A25 1.63176 0.03271 0.00000 -0.00787 -0.00789 1.62387 A26 2.01537 0.02999 0.00000 0.01149 0.01078 2.02615 D1 3.10408 -0.00128 0.00000 -0.01879 -0.01878 3.08530 D2 -0.00446 0.00269 0.00000 -0.00181 -0.00181 -0.00627 D3 -0.08849 -0.00486 0.00000 -0.03602 -0.03609 -0.12458 D4 3.08615 -0.00089 0.00000 -0.01904 -0.01912 3.06703 D5 -1.67306 0.02612 0.00000 0.02037 0.01953 -1.65353 D6 -0.85130 -0.01504 0.00000 -0.04316 -0.04231 -0.89361 D7 1.51798 0.02917 0.00000 0.03670 0.03583 1.55381 D8 2.33974 -0.01199 0.00000 -0.02683 -0.02601 2.31373 D9 0.00254 -0.00298 0.00000 0.00088 0.00087 0.00340 D10 -3.10852 0.00047 0.00000 0.01729 0.01729 -3.09123 D11 -3.07661 0.00233 0.00000 0.02123 0.02126 -3.05535 D12 0.09552 0.00578 0.00000 0.03764 0.03768 0.13320 D13 1.67543 -0.02570 0.00000 -0.01966 -0.01893 1.65650 D14 0.87307 0.01430 0.00000 0.04084 0.04009 0.91315 D15 -1.52688 -0.03035 0.00000 -0.03899 -0.03815 -1.56503 D16 -2.32924 0.00965 0.00000 0.02152 0.02086 -2.30838 D17 0.00273 -0.00023 0.00000 0.00038 0.00037 0.00311 D18 2.95273 -0.02763 0.00000 -0.05991 -0.05955 2.89318 D19 -2.62766 0.00444 0.00000 -0.01151 -0.01149 -2.63916 D20 -2.95603 0.02814 0.00000 0.05853 0.05815 -2.89788 D21 -0.00604 0.00074 0.00000 -0.00176 -0.00177 -0.00781 D22 0.69675 0.03280 0.00000 0.04665 0.04629 0.74304 D23 2.62941 -0.00611 0.00000 0.01171 0.01173 2.64114 D24 -0.70378 -0.03351 0.00000 -0.04858 -0.04819 -0.75197 D25 -0.00099 -0.00145 0.00000 -0.00018 -0.00013 -0.00112 D26 0.48711 0.01017 0.00000 0.01387 0.01442 0.50153 D27 -2.02991 0.02405 0.00000 0.01038 0.01090 -2.01901 D28 2.03685 -0.02204 0.00000 -0.00965 -0.01021 2.02663 D29 -0.47006 -0.01020 0.00000 -0.01459 -0.01514 -0.48519 D30 0.00330 0.00065 0.00000 0.00061 0.00058 0.00388 D31 3.11170 -0.00328 0.00000 -0.01651 -0.01657 3.09513 D32 -3.10762 0.00407 0.00000 0.01715 0.01717 -3.09045 D33 0.00078 0.00014 0.00000 0.00003 0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.128392 0.000450 NO RMS Force 0.029849 0.000300 NO Maximum Displacement 0.095657 0.001800 NO RMS Displacement 0.029761 0.001200 NO Predicted change in Energy=-6.284905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088076 -0.040342 0.051446 2 6 0 -0.081168 -0.045534 2.843481 3 6 0 1.632481 0.014779 0.736577 4 1 0 2.083459 -0.804898 0.216332 5 1 0 1.381433 0.936967 0.263941 6 6 0 1.641651 0.004669 2.155515 7 1 0 2.102416 -0.822007 2.655695 8 1 0 1.404191 0.921156 2.643198 9 1 0 -0.040408 -0.077417 3.913916 10 1 0 -0.049929 -0.067872 -1.019280 11 6 0 -0.839601 -0.984668 2.141588 12 1 0 -1.383042 -1.735448 2.680749 13 6 0 -0.844719 -0.980457 0.752845 14 1 0 -1.392761 -1.727563 0.213130 15 1 0 0.430544 0.774077 0.524513 16 1 0 0.422440 0.775487 2.371141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792048 0.000000 3 C 1.852771 2.716482 0.000000 4 H 2.308095 3.487715 1.070470 0.000000 5 H 1.777567 3.123866 1.066228 1.878617 0.000000 6 C 2.724168 1.855781 1.419004 2.147330 2.124840 7 H 3.491614 2.325126 2.145708 2.439497 3.055208 8 H 3.141419 1.783506 2.123402 3.054561 2.379418 9 H 3.862942 1.071685 3.592010 4.325756 4.046347 10 H 1.071759 3.862952 2.433181 2.573187 2.169137 11 C 2.413552 1.396369 3.013990 3.504740 3.485861 12 H 3.385787 2.139431 3.992051 4.353838 4.541485 13 C 1.395810 2.414094 2.669697 2.982096 2.978472 14 H 2.138939 3.386480 3.530133 3.596586 3.846876 15 H 1.075191 2.512215 1.437413 2.306570 0.999310 16 H 2.511411 1.072754 2.171330 3.146395 2.320784 6 7 8 9 10 6 C 0.000000 7 H 1.070457 0.000000 8 H 1.064974 1.877842 0.000000 9 H 2.434755 2.594075 2.167657 0.000000 10 H 3.598060 4.325130 4.062805 4.933214 0.000000 11 C 2.671253 2.991024 2.986365 2.145451 3.384550 12 H 3.528830 3.603250 3.850665 2.464230 4.271793 13 C 3.019933 3.511630 3.499594 3.384489 2.145910 14 H 3.997643 4.359176 4.554545 4.271728 2.465078 15 H 2.172311 3.143974 2.336331 3.526313 1.822918 16 H 1.458469 2.335653 1.029111 1.822588 3.525527 11 12 13 14 15 11 C 0.000000 12 H 1.072238 0.000000 13 C 1.388758 2.139303 0.000000 14 H 2.139353 2.467651 1.072292 0.000000 15 H 2.705805 3.773083 2.181014 3.111206 0.000000 16 H 2.177977 3.108120 2.703315 3.770574 1.846646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275194 -1.391515 -0.387421 2 6 0 -0.212924 1.399836 -0.391308 3 6 0 1.341968 -0.737267 0.236684 4 1 0 1.422967 -1.255506 1.169837 5 1 0 1.464450 -1.216404 -0.707915 6 6 0 1.375874 0.681314 0.243804 7 1 0 1.484296 1.183184 1.183085 8 1 0 1.528537 1.162111 -0.694118 9 1 0 -0.165792 2.469699 -0.350314 10 1 0 -0.273202 -2.462340 -0.342729 11 6 0 -1.294203 0.722552 0.176116 12 1 0 -2.077988 1.280042 0.650013 13 6 0 -1.326081 -0.665840 0.175890 14 1 0 -2.135046 -1.186949 0.648998 15 1 0 0.531846 -0.937328 -0.933715 16 1 0 0.563290 0.909011 -0.945730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7817364 4.2913676 2.5430513 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 238.1586912437 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) = -231.335685851 A.U. after 13 cycles Convg = 0.5906D-08 -V/T = 1.9976 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016684482 -0.022920106 0.016542130 2 6 -0.012391576 -0.022940952 -0.017317117 3 6 0.035290001 -0.035867512 -0.017137930 4 1 0.014212129 0.010119667 -0.001335245 5 1 0.134946656 0.021345089 -0.011158028 6 6 0.031451393 -0.035916770 0.017412094 7 1 0.013233327 0.009498805 0.001384856 8 1 0.128223196 0.019050963 0.010416727 9 1 0.006014304 0.003406543 0.000390138 10 1 0.006363984 0.003122382 -0.000363644 11 6 -0.018671144 -0.000988956 -0.037105595 12 1 0.001307988 -0.002244507 -0.000304505 13 6 -0.017694431 -0.001547132 0.037300297 14 1 0.001294824 -0.002346241 0.000343894 15 1 -0.156785752 0.028114999 -0.009108096 16 1 -0.150110417 0.030113729 0.010040024 ------------------------------------------------------------------- Cartesian Forces: Max 0.156785752 RMS 0.044787330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106249438 RMS 0.023704690 Search for a saddle point. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06845 -0.01276 0.00103 0.00342 0.01167 Eigenvalues --- 0.01727 0.01867 0.02798 0.03198 0.03494 Eigenvalues --- 0.03983 0.04613 0.05605 0.07833 0.08889 Eigenvalues --- 0.10248 0.10592 0.11478 0.11975 0.13168 Eigenvalues --- 0.13815 0.15956 0.16409 0.17752 0.19166 Eigenvalues --- 0.19844 0.24360 0.25073 0.28644 0.30608 Eigenvalues --- 0.33057 0.37948 0.40092 0.40322 0.40483 Eigenvalues --- 0.40556 0.40629 0.41063 0.53094 0.58185 Eigenvalues --- 0.61009 0.694291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01064 -0.12295 0.01062 0.01039 -0.12664 R6 R7 R8 R9 R10 1 0.00932 -0.01516 -0.09648 -0.16786 0.22486 R11 R12 R13 R14 R15 1 -0.02549 -0.01352 -0.08930 0.23219 -0.02754 R16 R17 R18 A1 A2 1 0.00063 0.17894 0.00069 0.01871 0.02854 A3 A4 A5 A6 A7 1 -0.03866 0.02010 0.02121 -0.02990 -0.10705 A8 A9 A10 A11 A12 1 0.10660 -0.23626 0.07217 0.04927 0.10370 A13 A14 A15 A16 A17 1 0.08018 0.03587 -0.10544 -0.22077 -0.00548 A18 A19 A20 A21 A22 1 0.03405 -0.02908 0.03312 -0.00471 -0.02880 A23 A24 A25 A26 D1 1 0.24452 0.07689 0.26018 0.07172 0.00990 D2 D3 D4 D5 D6 1 0.01987 0.16736 0.17733 0.07109 0.03975 D7 D8 D9 D10 D11 1 -0.08027 -0.11162 -0.01973 -0.00657 -0.19118 D12 D13 D14 D15 D16 1 -0.17802 -0.06138 -0.04547 0.10415 0.12006 D17 D18 D19 D20 D21 1 -0.00386 0.30429 0.19185 -0.29950 0.00865 D22 D23 D24 D25 D26 1 -0.10378 -0.20495 0.10320 -0.00923 -0.04387 D27 D28 D29 D30 D31 1 0.01683 -0.01404 0.04939 -0.00562 -0.01495 D32 D33 1 0.00697 -0.00236 RFO step: Lambda0=3.270640628D-04 Lambda=-1.37913498D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02699041 RMS(Int)= 0.00083509 Iteration 2 RMS(Cart)= 0.00055942 RMS(Int)= 0.00045742 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00045742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02533 0.00051 0.00000 0.00119 0.00119 2.02652 R2 2.63770 0.01289 0.00000 0.00300 0.00306 2.64076 R3 2.03182 0.02226 0.00000 -0.01186 -0.01190 2.01992 R4 2.02519 0.00052 0.00000 0.00115 0.00115 2.02634 R5 2.63876 0.01312 0.00000 0.00281 0.00286 2.64162 R6 2.02721 0.02004 0.00000 -0.01067 -0.01073 2.01648 R7 2.02289 -0.00111 0.00000 -0.00061 -0.00061 2.02228 R8 2.01488 -0.00195 0.00000 -0.00279 -0.00373 2.01114 R9 2.68153 0.01956 0.00000 0.00958 0.00946 2.69099 R10 2.71632 0.07572 0.00000 0.11076 0.11095 2.82727 R11 1.88842 0.10625 0.00000 0.14910 0.14976 2.03818 R12 2.02287 -0.00099 0.00000 -0.00054 -0.00054 2.02233 R13 2.01251 -0.00246 0.00000 -0.00202 -0.00278 2.00973 R14 2.75611 0.07361 0.00000 0.10845 0.10850 2.86461 R15 1.94474 0.09991 0.00000 0.14704 0.14767 2.09241 R16 2.02624 0.00076 0.00000 0.00048 0.00048 2.02672 R17 2.62437 -0.03465 0.00000 -0.01515 -0.01503 2.60934 R18 2.02634 0.00080 0.00000 0.00046 0.00046 2.02680 A1 2.09903 0.00073 0.00000 0.00256 0.00252 2.10156 A2 2.02845 -0.01182 0.00000 -0.00882 -0.00886 2.01960 A3 2.15382 0.01092 0.00000 0.00546 0.00545 2.15927 A4 2.09754 0.00046 0.00000 0.00296 0.00292 2.10045 A5 2.03164 -0.01203 0.00000 -0.00913 -0.00916 2.02248 A6 2.15124 0.01129 0.00000 0.00505 0.00502 2.15625 A7 2.14842 -0.00307 0.00000 -0.00450 -0.00405 2.14437 A8 2.06894 -0.00247 0.00000 0.00027 -0.00005 2.06889 A9 2.32548 0.00425 0.00000 0.00429 0.00406 2.32953 A10 2.03862 0.00006 0.00000 -0.00656 -0.00772 2.03089 A11 1.72814 -0.00602 0.00000 -0.00285 -0.00224 1.72590 A12 2.06635 -0.00303 0.00000 -0.00026 -0.00059 2.06576 A13 2.03794 -0.00033 0.00000 -0.00656 -0.00773 2.03021 A14 1.70991 -0.00327 0.00000 -0.00034 0.00023 1.71014 A15 2.14909 -0.00226 0.00000 -0.00479 -0.00440 2.14469 A16 2.34465 0.00288 0.00000 0.00301 0.00279 2.34744 A17 2.08685 -0.00021 0.00000 -0.00166 -0.00181 2.08504 A18 2.09742 0.00187 0.00000 0.00044 0.00058 2.09799 A19 2.09796 -0.00185 0.00000 0.00047 0.00032 2.09829 A20 2.09733 0.00151 0.00000 0.00041 0.00056 2.09789 A21 2.08679 0.00003 0.00000 -0.00167 -0.00182 2.08498 A22 2.09797 -0.00176 0.00000 0.00044 0.00029 2.09826 A23 1.63897 0.02227 0.00000 -0.00669 -0.00704 1.63193 A24 2.05751 0.01914 0.00000 -0.00136 -0.00177 2.05574 A25 1.62387 0.02026 0.00000 -0.00872 -0.00899 1.61487 A26 2.02615 0.01940 0.00000 -0.00049 -0.00102 2.02513 D1 3.08530 -0.00340 0.00000 -0.01952 -0.01947 3.06583 D2 -0.00627 0.00158 0.00000 -0.00079 -0.00078 -0.00705 D3 -0.12458 -0.00676 0.00000 -0.03438 -0.03439 -0.15897 D4 3.06703 -0.00179 0.00000 -0.01565 -0.01569 3.05134 D5 -1.65353 0.01823 0.00000 0.01656 0.01561 -1.63791 D6 -0.89361 -0.01373 0.00000 -0.04392 -0.04290 -0.93651 D7 1.55381 0.02106 0.00000 0.03048 0.02951 1.58332 D8 2.31373 -0.01090 0.00000 -0.03001 -0.02901 2.28472 D9 0.00340 -0.00187 0.00000 -0.00013 -0.00016 0.00325 D10 -3.09123 0.00278 0.00000 0.01833 0.01828 -3.07295 D11 -3.05535 0.00284 0.00000 0.01702 0.01703 -3.03832 D12 0.13320 0.00748 0.00000 0.03548 0.03547 0.16867 D13 1.65650 -0.01789 0.00000 -0.01566 -0.01480 1.64170 D14 0.91315 0.01310 0.00000 0.04148 0.04055 0.95371 D15 -1.56503 -0.02193 0.00000 -0.03171 -0.03079 -1.59582 D16 -2.30838 0.00906 0.00000 0.02543 0.02457 -2.28381 D17 0.00311 -0.00017 0.00000 -0.00002 -0.00002 0.00308 D18 2.89318 -0.02374 0.00000 -0.04877 -0.04844 2.84473 D19 -2.63916 0.00330 0.00000 -0.00437 -0.00437 -2.64353 D20 -2.89788 0.02404 0.00000 0.04745 0.04710 -2.85077 D21 -0.00781 0.00047 0.00000 -0.00130 -0.00132 -0.00912 D22 0.74304 0.02752 0.00000 0.04310 0.04276 0.78580 D23 2.64114 -0.00455 0.00000 0.00377 0.00381 2.64495 D24 -0.75197 -0.02813 0.00000 -0.04498 -0.04461 -0.79658 D25 -0.00112 -0.00108 0.00000 -0.00058 -0.00054 -0.00166 D26 0.50153 0.00775 0.00000 0.01077 0.01139 0.51292 D27 -2.01901 0.01726 0.00000 0.00863 0.00915 -2.00986 D28 2.02663 -0.01579 0.00000 -0.00799 -0.00854 2.01810 D29 -0.48519 -0.00790 0.00000 -0.01156 -0.01214 -0.49734 D30 0.00388 0.00041 0.00000 0.00024 0.00021 0.00409 D31 3.09513 -0.00454 0.00000 -0.01868 -0.01869 3.07645 D32 -3.09045 0.00504 0.00000 0.01887 0.01885 -3.07160 D33 0.00080 0.00008 0.00000 -0.00004 -0.00005 0.00075 Item Value Threshold Converged? Maximum Force 0.106249 0.000450 NO RMS Force 0.023705 0.000300 NO Maximum Displacement 0.088523 0.001800 NO RMS Displacement 0.026932 0.001200 NO Predicted change in Energy=-5.130696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108129 -0.043728 0.053955 2 6 0 -0.100201 -0.049901 2.840982 3 6 0 1.655536 0.013243 0.734082 4 1 0 2.124445 -0.796503 0.214804 5 1 0 1.428278 0.943121 0.268986 6 6 0 1.663267 0.003668 2.158038 7 1 0 2.141034 -0.812873 2.658307 8 1 0 1.449678 0.928869 2.637013 9 1 0 -0.044186 -0.090749 3.911034 10 1 0 -0.055123 -0.080414 -1.016496 11 6 0 -0.865897 -0.984307 2.137650 12 1 0 -1.400192 -1.741754 2.677134 13 6 0 -0.871621 -0.979575 0.756867 14 1 0 -1.410991 -1.732961 0.216659 15 1 0 0.390638 0.781631 0.514984 16 1 0 0.382376 0.783160 2.380789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.787046 0.000000 3 C 1.891120 2.743288 0.000000 4 H 2.361553 3.521829 1.070147 0.000000 5 H 1.838655 3.152381 1.064252 1.874533 0.000000 6 C 2.750865 1.891852 1.424009 2.151539 2.122806 7 H 3.526041 2.374580 2.149609 2.443614 3.049654 8 H 3.169369 1.844375 2.121767 3.049478 2.368167 9 H 3.857896 1.072295 3.604566 4.343175 4.062210 10 H 1.072390 3.857862 2.449419 2.603728 2.213722 11 C 2.408462 1.397885 3.053316 3.560163 3.531306 12 H 3.381388 2.139903 4.024045 4.402231 4.583445 13 C 1.397432 2.408925 2.715278 3.050207 3.037157 14 H 2.139493 3.382001 3.566587 3.657358 3.901999 15 H 1.068893 2.518459 1.496126 2.363621 1.078560 16 H 2.517637 1.067075 2.219314 3.197129 2.362035 6 7 8 9 10 6 C 0.000000 7 H 1.070173 0.000000 8 H 1.063501 1.874058 0.000000 9 H 2.448940 2.620301 2.212325 0.000000 10 H 3.610762 4.343245 4.078138 4.927553 0.000000 11 C 2.715361 3.056486 3.044913 2.149080 3.379795 12 H 3.563810 3.661072 3.905841 2.467200 4.267571 13 C 3.058710 3.566420 3.544790 3.379856 2.149413 14 H 4.029379 4.407390 4.596399 4.267718 2.467784 15 H 2.219107 3.193769 2.376185 3.533167 1.813079 16 H 1.515885 2.391070 1.107256 1.813097 3.532522 11 12 13 14 15 11 C 0.000000 12 H 1.072492 0.000000 13 C 1.380803 2.132540 0.000000 14 H 2.132561 2.460514 1.072537 0.000000 15 H 2.707482 3.774842 2.180287 3.107738 0.000000 16 H 2.177440 3.104925 2.704971 3.772332 1.865824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283616 -1.390860 -0.388011 2 6 0 -0.241401 1.395864 -0.391281 3 6 0 1.375561 -0.730172 0.234048 4 1 0 1.490478 -1.247028 1.164031 5 1 0 1.516714 -1.201270 -0.709760 6 6 0 1.398061 0.693648 0.239720 7 1 0 1.532179 1.196206 1.174983 8 1 0 1.562661 1.166424 -0.698590 9 1 0 -0.191070 2.465584 -0.336661 10 1 0 -0.263087 -2.461437 -0.329161 11 6 0 -1.316603 0.709306 0.180259 12 1 0 -2.093588 1.261353 0.671967 13 6 0 -1.338533 -0.671323 0.179644 14 1 0 -2.133081 -1.198843 0.670308 15 1 0 0.500034 -0.942733 -0.960381 16 1 0 0.517944 0.922963 -0.973011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7871753 4.1557258 2.4992504 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 236.5460763510 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) = -231.387504114 A.U. after 12 cycles Convg = 0.9705D-08 -V/T = 1.9984 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007355286 -0.021834556 0.014272186 2 6 -0.004126080 -0.021940520 -0.014912159 3 6 0.027519958 -0.031139057 -0.006255422 4 1 0.010923527 0.008599033 -0.002050196 5 1 0.111708745 0.015251965 -0.008688525 6 6 0.024376006 -0.031013807 0.006390631 7 1 0.010168370 0.008110829 0.002160632 8 1 0.106556221 0.013654163 0.008284139 9 1 0.003769552 0.002835168 0.000287810 10 1 0.004012131 0.002611654 -0.000262521 11 6 -0.013202648 0.002008262 -0.025078366 12 1 0.001252272 -0.001702457 -0.000115020 13 6 -0.012239729 0.001574097 0.025300818 14 1 0.001247113 -0.001772966 0.000138654 15 1 -0.135021805 0.026713020 -0.009565416 16 1 -0.129588347 0.028045173 0.010092754 ------------------------------------------------------------------- Cartesian Forces: Max 0.135021805 RMS 0.037626899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087793034 RMS 0.018950261 Search for a saddle point. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06803 -0.01265 0.00138 0.00525 0.01162 Eigenvalues --- 0.01729 0.01867 0.02797 0.03243 0.03490 Eigenvalues --- 0.04066 0.04603 0.05734 0.07707 0.09064 Eigenvalues --- 0.10248 0.10574 0.11441 0.11946 0.12991 Eigenvalues --- 0.13799 0.15063 0.16334 0.17115 0.19042 Eigenvalues --- 0.19539 0.24247 0.24649 0.28565 0.30544 Eigenvalues --- 0.33038 0.37025 0.40090 0.40298 0.40482 Eigenvalues --- 0.40547 0.40628 0.40941 0.53030 0.58128 Eigenvalues --- 0.61002 0.692931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01066 -0.12153 0.00712 0.01041 -0.12515 R6 R7 R8 R9 R10 1 0.00632 -0.01513 -0.10533 -0.16788 0.22827 R11 R12 R13 R14 R15 1 -0.02657 -0.01351 -0.09783 0.23548 -0.02896 R16 R17 R18 A1 A2 1 0.00058 0.18255 0.00063 0.01864 0.02983 A3 A4 A5 A6 A7 1 -0.03818 0.02013 0.02248 -0.02905 -0.09800 A8 A9 A10 A11 A12 1 0.11080 -0.23736 0.07484 0.04891 0.10840 A13 A14 A15 A16 A17 1 0.08390 0.03496 -0.09694 -0.22154 -0.00639 A18 A19 A20 A21 A22 1 0.03559 -0.02994 0.03444 -0.00556 -0.02947 A23 A24 A25 A26 D1 1 0.23879 0.07972 0.25455 0.07605 0.00909 D2 D3 D4 D5 D6 1 0.02019 0.16560 0.17670 0.06657 0.04105 D7 D8 D9 D10 D11 1 -0.08292 -0.10844 -0.02014 -0.00599 -0.19057 D12 D13 D14 D15 D16 1 -0.17642 -0.05688 -0.04735 0.10661 0.11614 D17 D18 D19 D20 D21 1 -0.00358 0.30526 0.18895 -0.30091 0.00793 D22 D23 D24 D25 D26 1 -0.10838 -0.20169 0.10715 -0.00916 -0.04107 D27 D28 D29 D30 D31 1 0.01418 -0.01118 0.04702 -0.00559 -0.01581 D32 D33 1 0.00776 -0.00246 RFO step: Lambda0=5.541944970D-05 Lambda=-1.11811526D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02483167 RMS(Int)= 0.00076701 Iteration 2 RMS(Cart)= 0.00052906 RMS(Int)= 0.00042478 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00042477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 0.00037 0.00000 0.00093 0.00093 2.02745 R2 2.64076 0.00668 0.00000 -0.00256 -0.00249 2.63827 R3 2.01992 0.01506 0.00000 -0.00928 -0.00933 2.01058 R4 2.02634 0.00038 0.00000 0.00091 0.00091 2.02725 R5 2.64162 0.00687 0.00000 -0.00267 -0.00261 2.63901 R6 2.01648 0.01360 0.00000 -0.00813 -0.00818 2.00830 R7 2.02228 -0.00073 0.00000 -0.00043 -0.00043 2.02185 R8 2.01114 -0.00049 0.00000 -0.00075 -0.00162 2.00953 R9 2.69099 0.01136 0.00000 0.00043 0.00031 2.69129 R10 2.82727 0.06155 0.00000 0.11503 0.11519 2.94246 R11 2.03818 0.08779 0.00000 0.15196 0.15252 2.19070 R12 2.02233 -0.00064 0.00000 -0.00036 -0.00036 2.02197 R13 2.00973 -0.00077 0.00000 -0.00015 -0.00088 2.00885 R14 2.86461 0.05971 0.00000 0.11262 0.11268 2.97728 R15 2.09241 0.08287 0.00000 0.14948 0.15002 2.24243 R16 2.02672 0.00052 0.00000 0.00041 0.00041 2.02712 R17 2.60934 -0.02425 0.00000 -0.00828 -0.00816 2.60118 R18 2.02680 0.00055 0.00000 0.00040 0.00040 2.02720 A1 2.10156 0.00072 0.00000 0.00234 0.00229 2.10385 A2 2.01960 -0.00843 0.00000 -0.00616 -0.00620 2.01340 A3 2.15927 0.00752 0.00000 0.00286 0.00286 2.16214 A4 2.10045 0.00055 0.00000 0.00274 0.00268 2.10314 A5 2.02248 -0.00864 0.00000 -0.00670 -0.00675 2.01573 A6 2.15625 0.00779 0.00000 0.00267 0.00267 2.15892 A7 2.14437 -0.00341 0.00000 -0.01085 -0.01033 2.13404 A8 2.06889 -0.00146 0.00000 0.00201 0.00178 2.07067 A9 2.32953 0.00202 0.00000 -0.00230 -0.00253 2.32701 A10 2.03089 -0.00055 0.00000 -0.00171 -0.00263 2.02826 A11 1.72590 -0.00366 0.00000 -0.00002 0.00051 1.72641 A12 2.06576 -0.00186 0.00000 0.00172 0.00149 2.06725 A13 2.03021 -0.00088 0.00000 -0.00185 -0.00276 2.02745 A14 1.71014 -0.00161 0.00000 0.00211 0.00259 1.71273 A15 2.14469 -0.00282 0.00000 -0.01110 -0.01063 2.13406 A16 2.34744 0.00098 0.00000 -0.00356 -0.00377 2.34366 A17 2.08504 -0.00049 0.00000 -0.00184 -0.00200 2.08304 A18 2.09799 0.00169 0.00000 0.00206 0.00223 2.10022 A19 2.09829 -0.00148 0.00000 -0.00130 -0.00146 2.09683 A20 2.09789 0.00148 0.00000 0.00211 0.00229 2.10018 A21 2.08498 -0.00034 0.00000 -0.00187 -0.00204 2.08294 A22 2.09826 -0.00144 0.00000 -0.00137 -0.00153 2.09673 A23 1.63193 0.01270 0.00000 -0.01062 -0.01105 1.62088 A24 2.05574 0.01127 0.00000 -0.01120 -0.01149 2.04425 A25 1.61487 0.01129 0.00000 -0.01215 -0.01251 1.60236 A26 2.02513 0.01136 0.00000 -0.01040 -0.01079 2.01434 D1 3.06583 -0.00423 0.00000 -0.01881 -0.01873 3.04710 D2 -0.00705 0.00095 0.00000 0.00009 0.00011 -0.00694 D3 -0.15897 -0.00746 0.00000 -0.03363 -0.03360 -0.19257 D4 3.05134 -0.00228 0.00000 -0.01474 -0.01476 3.03658 D5 -1.63791 0.01219 0.00000 0.01105 0.01014 -1.62777 D6 -0.93651 -0.01211 0.00000 -0.04257 -0.04155 -0.97806 D7 1.58332 0.01493 0.00000 0.02489 0.02397 1.60728 D8 2.28472 -0.00937 0.00000 -0.02873 -0.02772 2.25700 D9 0.00325 -0.00120 0.00000 -0.00085 -0.00089 0.00236 D10 -3.07295 0.00378 0.00000 0.01805 0.01798 -3.05497 D11 -3.03832 0.00303 0.00000 0.01567 0.01566 -3.02266 D12 0.16867 0.00802 0.00000 0.03457 0.03453 0.20319 D13 1.64170 -0.01195 0.00000 -0.01032 -0.00949 1.63221 D14 0.95371 0.01160 0.00000 0.04047 0.03953 0.99324 D15 -1.59582 -0.01557 0.00000 -0.02570 -0.02481 -1.62064 D16 -2.28381 0.00798 0.00000 0.02509 0.02421 -2.25960 D17 0.00308 -0.00014 0.00000 -0.00023 -0.00023 0.00285 D18 2.84473 -0.01969 0.00000 -0.04068 -0.04041 2.80432 D19 -2.64353 0.00281 0.00000 0.00073 0.00072 -2.64280 D20 -2.85077 0.01985 0.00000 0.03948 0.03920 -2.81158 D21 -0.00912 0.00030 0.00000 -0.00097 -0.00098 -0.01011 D22 0.78580 0.02280 0.00000 0.04044 0.04015 0.82595 D23 2.64495 -0.00375 0.00000 -0.00161 -0.00157 2.64339 D24 -0.79658 -0.02330 0.00000 -0.04205 -0.04175 -0.83833 D25 -0.00166 -0.00080 0.00000 -0.00065 -0.00061 -0.00227 D26 0.51292 0.00585 0.00000 0.00855 0.00915 0.52207 D27 -2.00986 0.01249 0.00000 0.00802 0.00850 -2.00136 D28 2.01810 -0.01141 0.00000 -0.00746 -0.00795 2.01015 D29 -0.49734 -0.00604 0.00000 -0.00937 -0.00992 -0.50726 D30 0.00409 0.00025 0.00000 0.00002 0.00000 0.00409 D31 3.07645 -0.00493 0.00000 -0.01904 -0.01902 3.05743 D32 -3.07160 0.00523 0.00000 0.01908 0.01903 -3.05257 D33 0.00075 0.00006 0.00000 0.00002 0.00001 0.00077 Item Value Threshold Converged? Maximum Force 0.087793 0.000450 NO RMS Force 0.018950 0.000300 NO Maximum Displacement 0.087584 0.001800 NO RMS Displacement 0.024763 0.001200 NO Predicted change in Energy=-4.178223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127750 -0.045754 0.054034 2 6 0 -0.118928 -0.052641 2.840833 3 6 0 1.676908 0.011308 0.733984 4 1 0 2.156172 -0.791422 0.213739 5 1 0 1.474625 0.947160 0.271303 6 6 0 1.683361 0.002036 2.158111 7 1 0 2.170486 -0.807520 2.660292 8 1 0 1.494757 0.933813 2.633785 9 1 0 -0.049248 -0.103541 3.910133 10 1 0 -0.061517 -0.092772 -1.015769 11 6 0 -0.886722 -0.981763 2.135537 12 1 0 -1.409887 -1.748190 2.673674 13 6 0 -0.892861 -0.976696 0.759074 14 1 0 -1.421466 -1.738828 0.220078 15 1 0 0.349538 0.792070 0.503754 16 1 0 0.341443 0.793667 2.392227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.786822 0.000000 3 C 1.929347 2.769103 0.000000 4 H 2.407868 3.552957 1.069918 0.000000 5 H 1.897548 3.184572 1.063396 1.868285 0.000000 6 C 2.776607 1.928042 1.424172 2.152605 2.120583 7 H 3.557353 2.417406 2.150526 2.446648 3.044732 8 H 3.201124 1.902614 2.119773 3.044754 2.362605 9 H 3.857331 1.072776 3.616729 4.358943 4.082554 10 H 1.072882 3.857239 2.468722 2.630199 2.257819 11 C 2.405162 1.396502 3.085894 3.603990 3.573804 12 H 3.377081 2.137616 4.048029 4.436605 4.621332 13 C 1.396112 2.405529 2.753270 3.102954 3.089358 14 H 2.137234 3.377601 3.595413 3.700961 3.950253 15 H 1.063956 2.528821 1.557082 2.419810 1.159270 16 H 2.528224 1.062745 2.268331 3.248316 2.409560 6 7 8 9 10 6 C 0.000000 7 H 1.069980 0.000000 8 H 1.063036 1.868034 0.000000 9 H 2.466306 2.642898 2.255908 0.000000 10 H 3.623134 4.359602 4.098184 4.925929 0.000000 11 C 2.752035 3.106807 3.096631 2.149843 3.376685 12 H 3.591278 3.701906 3.953693 2.466787 4.262687 13 C 3.090654 3.609342 3.586824 3.376871 2.150005 14 H 4.052966 4.441182 4.633934 4.263057 2.467039 15 H 2.267186 3.244255 2.422529 3.544653 1.805786 16 H 1.575511 2.445620 1.186644 1.806006 3.544375 11 12 13 14 15 11 C 0.000000 12 H 1.072708 0.000000 13 C 1.376486 2.127960 0.000000 14 H 2.127929 2.453641 1.072746 0.000000 15 H 2.708789 3.775850 2.176529 3.101995 0.000000 16 H 2.174036 3.099581 2.706452 3.773541 1.888491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298306 -1.391475 -0.389363 2 6 0 -0.263501 1.395128 -0.392182 3 6 0 1.402964 -0.726525 0.231847 4 1 0 1.540583 -1.244087 1.158084 5 1 0 1.561718 -1.195128 -0.709440 6 6 0 1.420395 0.697532 0.236468 7 1 0 1.573456 1.202322 1.167390 8 1 0 1.600135 1.167147 -0.700122 9 1 0 -0.206802 2.464211 -0.323659 10 1 0 -0.265768 -2.461360 -0.316124 11 6 0 -1.331136 0.703566 0.184111 12 1 0 -2.097953 1.252074 0.695808 13 6 0 -1.349354 -0.672799 0.183292 14 1 0 -2.130892 -1.201345 0.693804 15 1 0 0.463129 -0.952399 -0.988889 16 1 0 0.476020 0.936003 -1.001887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7830575 4.0444376 2.4611826 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 235.1437791037 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) = -231.429755835 A.U. after 12 cycles Convg = 0.6240D-08 -V/T = 1.9990 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101425 -0.020398887 0.011688466 2 6 0.001297937 -0.020420108 -0.012275987 3 6 0.022256553 -0.026306048 0.001667731 4 1 0.008009230 0.006914225 -0.002480681 5 1 0.091964283 0.010461566 -0.007089103 6 6 0.019772915 -0.026048706 -0.001621231 7 1 0.007421080 0.006538591 0.002625452 8 1 0.088007970 0.009285377 0.006857369 9 1 0.001989595 0.002376178 0.000231233 10 1 0.002143552 0.002227295 -0.000204766 11 6 -0.009186952 0.003624105 -0.015692537 12 1 0.001124511 -0.001295233 -0.000011899 13 6 -0.008298791 0.003296571 0.015922464 14 1 0.001119085 -0.001338488 0.000022390 15 1 -0.115453488 0.025128347 -0.008999352 16 1 -0.111066055 0.025955213 0.009360451 ------------------------------------------------------------------- Cartesian Forces: Max 0.115453488 RMS 0.031604777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072281365 RMS 0.015239738 Search for a saddle point. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06753 -0.01256 0.00146 0.00662 0.01158 Eigenvalues --- 0.01731 0.01866 0.02795 0.03260 0.03485 Eigenvalues --- 0.04123 0.04584 0.05745 0.07572 0.08869 Eigenvalues --- 0.10111 0.10556 0.11376 0.11915 0.12474 Eigenvalues --- 0.13777 0.14358 0.16266 0.16960 0.18946 Eigenvalues --- 0.19395 0.24134 0.24416 0.28476 0.30491 Eigenvalues --- 0.32936 0.36455 0.40089 0.40281 0.40481 Eigenvalues --- 0.40542 0.40627 0.40895 0.52972 0.58068 Eigenvalues --- 0.60983 0.691881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01067 -0.12089 0.00596 0.01041 -0.12435 R6 R7 R8 R9 R10 1 0.00530 -0.01513 -0.11042 -0.16874 0.23277 R11 R12 R13 R14 R15 1 -0.02040 -0.01351 -0.10281 0.24027 -0.02326 R16 R17 R18 A1 A2 1 0.00059 0.18382 0.00063 0.01910 0.03033 A3 A4 A5 A6 A7 1 -0.03742 0.02059 0.02298 -0.02795 -0.09279 A8 A9 A10 A11 A12 1 0.11406 -0.23817 0.07904 0.04799 0.11197 A13 A14 A15 A16 A17 1 0.08887 0.03362 -0.09210 -0.22208 -0.00734 A18 A19 A20 A21 A22 1 0.03734 -0.03099 0.03605 -0.00644 -0.03040 A23 A24 A25 A26 D1 1 0.23343 0.08240 0.24898 0.07989 0.00836 D2 D3 D4 D5 D6 1 0.02030 0.16441 0.17634 0.06311 0.04277 D7 D8 D9 D10 D11 1 -0.08525 -0.10559 -0.02026 -0.00532 -0.19001 D12 D13 D14 D15 D16 1 -0.17507 -0.05357 -0.04895 0.10850 0.11312 D17 D18 D19 D20 D21 1 -0.00337 0.30482 0.18760 -0.30059 0.00760 D22 D23 D24 D25 D26 1 -0.10962 -0.20007 0.10811 -0.00910 -0.03817 D27 D28 D29 D30 D31 1 0.01318 -0.00985 0.04469 -0.00553 -0.01632 D32 D33 1 0.00835 -0.00244 RFO step: Lambda0=9.388414632D-05 Lambda=-9.13648115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02268239 RMS(Int)= 0.00072211 Iteration 2 RMS(Cart)= 0.00053304 RMS(Int)= 0.00037520 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00037520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00024 0.00000 0.00047 0.00047 2.02792 R2 2.63827 0.00265 0.00000 -0.00454 -0.00449 2.63378 R3 2.01058 0.01059 0.00000 -0.00614 -0.00618 2.00441 R4 2.02725 0.00025 0.00000 0.00047 0.00047 2.02773 R5 2.63901 0.00282 0.00000 -0.00451 -0.00446 2.63455 R6 2.00830 0.00960 0.00000 -0.00525 -0.00529 2.00300 R7 2.02185 -0.00039 0.00000 0.00016 0.00016 2.02202 R8 2.00953 0.00053 0.00000 0.00240 0.00168 2.01121 R9 2.69129 0.00533 0.00000 -0.00413 -0.00423 2.68706 R10 2.94246 0.05012 0.00000 0.11309 0.11322 3.05568 R11 2.19070 0.07228 0.00000 0.15298 0.15341 2.34412 R12 2.02197 -0.00034 0.00000 0.00019 0.00019 2.02216 R13 2.00885 0.00035 0.00000 0.00265 0.00204 2.01088 R14 2.97728 0.04855 0.00000 0.11068 0.11073 3.08801 R15 2.24243 0.06846 0.00000 0.15039 0.15082 2.39325 R16 2.02712 0.00037 0.00000 0.00034 0.00034 2.02747 R17 2.60118 -0.01586 0.00000 -0.00259 -0.00249 2.59869 R18 2.02720 0.00039 0.00000 0.00034 0.00034 2.02753 A1 2.10385 0.00064 0.00000 0.00168 0.00160 2.10545 A2 2.01340 -0.00587 0.00000 -0.00469 -0.00475 2.00864 A3 2.16214 0.00502 0.00000 0.00158 0.00158 2.16372 A4 2.10314 0.00052 0.00000 0.00191 0.00183 2.10497 A5 2.01573 -0.00609 0.00000 -0.00516 -0.00523 2.01050 A6 2.15892 0.00525 0.00000 0.00140 0.00140 2.16032 A7 2.13404 -0.00357 0.00000 -0.01282 -0.01239 2.12165 A8 2.07067 -0.00075 0.00000 0.00090 0.00067 2.07135 A9 2.32701 0.00034 0.00000 -0.00254 -0.00276 2.32425 A10 2.02826 -0.00057 0.00000 0.00040 -0.00041 2.02785 A11 1.72641 -0.00200 0.00000 0.00115 0.00164 1.72804 A12 2.06725 -0.00101 0.00000 0.00086 0.00064 2.06789 A13 2.02745 -0.00084 0.00000 0.00004 -0.00077 2.02668 A14 1.71273 -0.00048 0.00000 0.00324 0.00369 1.71642 A15 2.13406 -0.00317 0.00000 -0.01307 -0.01267 2.12139 A16 2.34366 -0.00045 0.00000 -0.00412 -0.00433 2.33933 A17 2.08304 -0.00060 0.00000 -0.00144 -0.00160 2.08144 A18 2.10022 0.00149 0.00000 0.00217 0.00234 2.10256 A19 2.09683 -0.00125 0.00000 -0.00204 -0.00219 2.09465 A20 2.10018 0.00137 0.00000 0.00230 0.00247 2.10266 A21 2.08294 -0.00051 0.00000 -0.00151 -0.00167 2.08127 A22 2.09673 -0.00123 0.00000 -0.00214 -0.00229 2.09444 A23 1.62088 0.00624 0.00000 -0.01901 -0.01938 1.60150 A24 2.04425 0.00552 0.00000 -0.02088 -0.02113 2.02312 A25 1.60236 0.00528 0.00000 -0.02042 -0.02073 1.58163 A26 2.01434 0.00553 0.00000 -0.02014 -0.02049 1.99385 D1 3.04710 -0.00432 0.00000 -0.01737 -0.01728 3.02982 D2 -0.00694 0.00061 0.00000 0.00044 0.00047 -0.00646 D3 -0.19257 -0.00741 0.00000 -0.03604 -0.03599 -0.22856 D4 3.03658 -0.00248 0.00000 -0.01823 -0.01824 3.01834 D5 -1.62777 0.00779 0.00000 0.00436 0.00357 -1.62420 D6 -0.97806 -0.01055 0.00000 -0.04233 -0.04140 -1.01945 D7 1.60728 0.01043 0.00000 0.02185 0.02104 1.62833 D8 2.25700 -0.00791 0.00000 -0.02484 -0.02393 2.23307 D9 0.00236 -0.00081 0.00000 -0.00103 -0.00107 0.00129 D10 -3.05497 0.00403 0.00000 0.01695 0.01686 -3.03811 D11 -3.02266 0.00299 0.00000 0.01914 0.01912 -3.00354 D12 0.20319 0.00783 0.00000 0.03712 0.03705 0.24025 D13 1.63221 -0.00762 0.00000 -0.00401 -0.00327 1.62893 D14 0.99324 0.01015 0.00000 0.04066 0.03979 1.03303 D15 -1.62064 -0.01089 0.00000 -0.02285 -0.02207 -1.64271 D16 -2.25960 0.00688 0.00000 0.02182 0.02100 -2.23861 D17 0.00285 -0.00012 0.00000 -0.00027 -0.00027 0.00259 D18 2.80432 -0.01586 0.00000 -0.03954 -0.03935 2.76498 D19 -2.64280 0.00264 0.00000 0.00120 0.00121 -2.64160 D20 -2.81158 0.01595 0.00000 0.03851 0.03830 -2.77327 D21 -0.01011 0.00021 0.00000 -0.00077 -0.00078 -0.01088 D22 0.82595 0.01871 0.00000 0.03998 0.03977 0.86573 D23 2.64339 -0.00337 0.00000 -0.00189 -0.00187 2.64152 D24 -0.83833 -0.01910 0.00000 -0.04116 -0.04094 -0.87927 D25 -0.00227 -0.00060 0.00000 -0.00042 -0.00039 -0.00266 D26 0.52207 0.00426 0.00000 0.00669 0.00720 0.52928 D27 -2.00136 0.00899 0.00000 0.00673 0.00717 -1.99419 D28 2.01015 -0.00821 0.00000 -0.00632 -0.00677 2.00338 D29 -0.50726 -0.00445 0.00000 -0.00760 -0.00809 -0.51535 D30 0.00409 0.00013 0.00000 -0.00003 -0.00005 0.00404 D31 3.05743 -0.00480 0.00000 -0.01795 -0.01790 3.03953 D32 -3.05257 0.00498 0.00000 0.01806 0.01799 -3.03458 D33 0.00077 0.00005 0.00000 0.00015 0.00014 0.00091 Item Value Threshold Converged? Maximum Force 0.072281 0.000450 NO RMS Force 0.015240 0.000300 NO Maximum Displacement 0.086014 0.001800 NO RMS Displacement 0.022637 0.001200 NO Predicted change in Energy=-3.400641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144618 -0.046545 0.052919 2 6 0 -0.134797 -0.054066 2.841785 3 6 0 1.692944 0.008165 0.735127 4 1 0 2.178415 -0.790908 0.214829 5 1 0 1.520142 0.950683 0.271979 6 6 0 1.698118 -0.000758 2.157020 7 1 0 2.190344 -0.806559 2.660477 8 1 0 1.538899 0.938069 2.631985 9 1 0 -0.052814 -0.114963 3.909940 10 1 0 -0.066684 -0.103584 -1.015855 11 6 0 -0.901919 -0.978980 2.134898 12 1 0 -1.412987 -1.755200 2.670978 13 6 0 -0.908475 -0.973588 0.759757 14 1 0 -1.425440 -1.745250 0.222680 15 1 0 0.307903 0.806411 0.491948 16 1 0 0.299885 0.808000 2.404321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.788893 0.000000 3 C 1.960876 2.789717 0.000000 4 H 2.444745 3.576980 1.070005 0.000000 5 H 1.952915 3.217491 1.064287 1.862721 0.000000 6 C 2.797322 1.957376 1.421931 2.151076 2.119032 7 H 3.581763 2.450592 2.148989 2.445727 3.040064 8 H 3.233462 1.956938 2.118142 3.039900 2.360115 9 H 3.858720 1.073026 3.625228 4.369112 4.104212 10 H 1.073129 3.858559 2.484897 2.650937 2.299567 11 C 2.403659 1.394142 3.109201 3.634624 3.613923 12 H 3.373795 2.134667 4.062485 4.456535 4.656205 13 C 1.393738 2.403943 2.780616 3.139938 3.136706 14 H 2.134226 3.374251 3.614053 3.728083 3.993361 15 H 1.060686 2.541287 1.616994 2.475286 1.240452 16 H 2.541047 1.059944 2.316584 3.298372 2.460949 6 7 8 9 10 6 C 0.000000 7 H 1.070079 0.000000 8 H 1.064114 1.862503 0.000000 9 H 2.480229 2.659177 2.296867 0.000000 10 H 3.632111 4.370785 4.119427 4.925828 0.000000 11 C 2.778057 3.141346 3.143210 2.149019 3.375082 12 H 3.608489 3.726128 3.996105 2.464848 4.258299 13 C 3.113370 3.639137 3.626198 3.375359 2.149027 14 H 4.067128 4.460705 4.668218 4.258852 2.464803 15 H 2.314451 3.293596 2.472336 3.558331 1.800521 16 H 1.634106 2.499250 1.266454 1.800874 3.558506 11 12 13 14 15 11 C 0.000000 12 H 1.072889 0.000000 13 C 1.375167 2.125610 0.000000 14 H 2.125516 2.448350 1.072924 0.000000 15 H 2.711195 3.777763 2.172486 3.096443 0.000000 16 H 2.170304 3.094355 2.709019 3.775630 1.912391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312584 -1.392819 -0.391241 2 6 0 -0.279771 1.395881 -0.393714 3 6 0 1.422598 -0.724112 0.230860 4 1 0 1.575067 -1.241550 1.154938 5 1 0 1.604302 -1.193407 -0.706931 6 6 0 1.437610 0.697735 0.234392 7 1 0 1.603593 1.203999 1.162410 8 1 0 1.639483 1.166433 -0.699369 9 1 0 -0.215818 2.463873 -0.311932 10 1 0 -0.271241 -2.461638 -0.304514 11 6 0 -1.340045 0.701734 0.187331 12 1 0 -2.095743 1.247503 0.718507 13 6 0 -1.357198 -0.673326 0.186354 14 1 0 -2.126878 -1.200648 0.716156 15 1 0 0.426156 -0.963720 -1.019885 16 1 0 0.437421 0.948590 -1.033282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7727356 3.9626320 2.4325410 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 234.0189206769 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) = -231.464157268 A.U. after 12 cycles Convg = 0.3273D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004314207 -0.018474351 0.009447580 2 6 0.006034465 -0.018389966 -0.010017595 3 6 0.017828041 -0.021593847 0.005390700 4 1 0.005586778 0.005478875 -0.002734711 5 1 0.075734522 0.006178724 -0.005720080 6 6 0.015967769 -0.021270800 -0.005454627 7 1 0.005152025 0.005190874 0.002885933 8 1 0.072662327 0.005334560 0.005604010 9 1 0.000580300 0.002068026 0.000290108 10 1 0.000676193 0.001976404 -0.000263856 11 6 -0.006653312 0.004015827 -0.010456546 12 1 0.000954461 -0.000968436 0.000024053 13 6 -0.005850296 0.003745340 0.010698786 14 1 0.000948871 -0.000992225 -0.000025007 15 1 -0.098727960 0.023631251 -0.008045618 16 1 -0.095208392 0.024069743 0.008376870 ------------------------------------------------------------------- Cartesian Forces: Max 0.098727960 RMS 0.026685344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059402709 RMS 0.012340367 Search for a saddle point. Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06721 -0.01248 0.00148 0.00720 0.01153 Eigenvalues --- 0.01738 0.01866 0.02793 0.03269 0.03481 Eigenvalues --- 0.04158 0.04556 0.05505 0.07429 0.08670 Eigenvalues --- 0.09971 0.10538 0.11284 0.11863 0.11935 Eigenvalues --- 0.13751 0.14073 0.16202 0.16744 0.18844 Eigenvalues --- 0.19241 0.24024 0.24321 0.28374 0.30442 Eigenvalues --- 0.32805 0.36190 0.40087 0.40275 0.40480 Eigenvalues --- 0.40539 0.40626 0.40884 0.52915 0.58007 Eigenvalues --- 0.60968 0.691071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01066 -0.12005 0.00519 0.01040 -0.12336 R6 R7 R8 R9 R10 1 0.00455 -0.01514 -0.11451 -0.16923 0.23069 R11 R12 R13 R14 R15 1 -0.02274 -0.01353 -0.10683 0.23867 -0.02582 R16 R17 R18 A1 A2 1 0.00057 0.18563 0.00062 0.01975 0.03108 A3 A4 A5 A6 A7 1 -0.03656 0.02124 0.02386 -0.02683 -0.08696 A8 A9 A10 A11 A12 1 0.11684 -0.23826 0.08297 0.04674 0.11500 A13 A14 A15 A16 A17 1 0.09342 0.03198 -0.08656 -0.22186 -0.00809 A18 A19 A20 A21 A22 1 0.03886 -0.03190 0.03744 -0.00713 -0.03120 A23 A24 A25 A26 D1 1 0.23054 0.08723 0.24583 0.08578 0.00861 D2 D3 D4 D5 D6 1 0.02020 0.16523 0.17682 0.06050 0.04671 D7 D8 D9 D10 D11 1 -0.08789 -0.10168 -0.02018 -0.00563 -0.19025 D12 D13 D14 D15 D16 1 -0.17570 -0.05122 -0.05252 0.11058 0.10928 D17 D18 D19 D20 D21 1 -0.00311 0.30517 0.18600 -0.30094 0.00733 D22 D23 D24 D25 D26 1 -0.11184 -0.19811 0.11016 -0.00901 -0.03534 D27 D28 D29 D30 D31 1 0.01251 -0.00888 0.04241 -0.00545 -0.01563 D32 D33 1 0.00778 -0.00241 RFO step: Lambda0=2.729887644D-06 Lambda=-7.51861364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02148411 RMS(Int)= 0.00071067 Iteration 2 RMS(Cart)= 0.00060188 RMS(Int)= 0.00037534 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 0.00021 0.00000 0.00040 0.00040 2.02832 R2 2.63378 0.00070 0.00000 -0.00609 -0.00604 2.62774 R3 2.00441 0.00733 0.00000 -0.00470 -0.00473 1.99968 R4 2.02773 0.00022 0.00000 0.00043 0.00043 2.02816 R5 2.63455 0.00082 0.00000 -0.00609 -0.00605 2.62850 R6 2.00300 0.00666 0.00000 -0.00385 -0.00388 1.99912 R7 2.02202 -0.00023 0.00000 0.00022 0.00022 2.02224 R8 2.01121 0.00080 0.00000 -0.00017 -0.00087 2.01034 R9 2.68706 0.00225 0.00000 -0.00829 -0.00838 2.67868 R10 3.05568 0.04043 0.00000 0.11637 0.11651 3.17219 R11 2.34412 0.05940 0.00000 0.15197 0.15235 2.49646 R12 2.02216 -0.00018 0.00000 0.00027 0.00027 2.02242 R13 2.01088 0.00070 0.00000 0.00025 -0.00037 2.01052 R14 3.08801 0.03918 0.00000 0.11384 0.11393 3.20195 R15 2.39325 0.05646 0.00000 0.14907 0.14942 2.54267 R16 2.02747 0.00026 0.00000 0.00031 0.00031 2.02777 R17 2.59869 -0.01100 0.00000 -0.00165 -0.00156 2.59713 R18 2.02753 0.00027 0.00000 0.00030 0.00030 2.02784 A1 2.10545 0.00053 0.00000 0.00123 0.00113 2.10658 A2 2.00864 -0.00408 0.00000 -0.00296 -0.00304 2.00561 A3 2.16372 0.00330 0.00000 -0.00003 0.00001 2.16373 A4 2.10497 0.00043 0.00000 0.00142 0.00131 2.10628 A5 2.01050 -0.00430 0.00000 -0.00375 -0.00383 2.00667 A6 2.16032 0.00353 0.00000 0.00020 0.00023 2.16055 A7 2.12165 -0.00366 0.00000 -0.01601 -0.01547 2.10617 A8 2.07135 -0.00008 0.00000 0.00335 0.00319 2.07454 A9 2.32425 -0.00083 0.00000 -0.00845 -0.00871 2.31554 A10 2.02785 -0.00053 0.00000 0.00357 0.00291 2.03076 A11 1.72804 -0.00107 0.00000 0.00197 0.00245 1.73049 A12 2.06789 -0.00025 0.00000 0.00348 0.00333 2.07122 A13 2.02668 -0.00071 0.00000 0.00366 0.00304 2.02972 A14 1.71642 0.00005 0.00000 0.00357 0.00400 1.72043 A15 2.12139 -0.00340 0.00000 -0.01650 -0.01600 2.10539 A16 2.33933 -0.00142 0.00000 -0.00985 -0.01009 2.32925 A17 2.08144 -0.00059 0.00000 -0.00178 -0.00195 2.07949 A18 2.10256 0.00128 0.00000 0.00290 0.00310 2.10566 A19 2.09465 -0.00109 0.00000 -0.00271 -0.00288 2.09177 A20 2.10266 0.00122 0.00000 0.00302 0.00323 2.10589 A21 2.08127 -0.00055 0.00000 -0.00184 -0.00201 2.07926 A22 2.09444 -0.00108 0.00000 -0.00279 -0.00296 2.09148 A23 1.60150 0.00132 0.00000 -0.02472 -0.02516 1.57634 A24 2.02312 0.00093 0.00000 -0.03128 -0.03145 1.99167 A25 1.58163 0.00071 0.00000 -0.02537 -0.02576 1.55587 A26 1.99385 0.00091 0.00000 -0.03064 -0.03086 1.96300 D1 3.02982 -0.00410 0.00000 -0.01550 -0.01539 3.01443 D2 -0.00646 0.00042 0.00000 0.00223 0.00227 -0.00419 D3 -0.22856 -0.00711 0.00000 -0.03465 -0.03457 -0.26313 D4 3.01834 -0.00259 0.00000 -0.01693 -0.01692 3.00143 D5 -1.62420 0.00467 0.00000 -0.00042 -0.00124 -1.62543 D6 -1.01945 -0.00938 0.00000 -0.04305 -0.04205 -1.06151 D7 1.62833 0.00728 0.00000 0.01753 0.01670 1.64503 D8 2.23307 -0.00677 0.00000 -0.02510 -0.02411 2.20896 D9 0.00129 -0.00058 0.00000 -0.00274 -0.00278 -0.00150 D10 -3.03811 0.00393 0.00000 0.01531 0.01520 -3.02291 D11 -3.00354 0.00292 0.00000 0.01722 0.01719 -2.98635 D12 0.24025 0.00743 0.00000 0.03526 0.03517 0.27542 D13 1.62893 -0.00452 0.00000 0.00086 0.00162 1.63055 D14 1.03303 0.00903 0.00000 0.04113 0.04020 1.07324 D15 -1.64271 -0.00755 0.00000 -0.01776 -0.01697 -1.65968 D16 -2.23861 0.00600 0.00000 0.02251 0.02161 -2.21699 D17 0.00259 -0.00010 0.00000 -0.00054 -0.00054 0.00205 D18 2.76498 -0.01262 0.00000 -0.02946 -0.02933 2.73565 D19 -2.64160 0.00263 0.00000 0.00695 0.00695 -2.63465 D20 -2.77327 0.01269 0.00000 0.02848 0.02834 -2.74493 D21 -0.01088 0.00017 0.00000 -0.00043 -0.00045 -0.01133 D22 0.86573 0.01543 0.00000 0.03597 0.03583 0.90156 D23 2.64152 -0.00319 0.00000 -0.00806 -0.00804 2.63348 D24 -0.87927 -0.01571 0.00000 -0.03698 -0.03683 -0.91610 D25 -0.00266 -0.00046 0.00000 -0.00057 -0.00055 -0.00321 D26 0.52928 0.00296 0.00000 0.00275 0.00327 0.53255 D27 -1.99419 0.00643 0.00000 0.00554 0.00589 -1.98830 D28 2.00338 -0.00585 0.00000 -0.00522 -0.00557 1.99781 D29 -0.51535 -0.00313 0.00000 -0.00351 -0.00399 -0.51933 D30 0.00404 0.00004 0.00000 -0.00024 -0.00025 0.00379 D31 3.03953 -0.00448 0.00000 -0.01804 -0.01797 3.02156 D32 -3.03458 0.00456 0.00000 0.01788 0.01780 -3.01678 D33 0.00091 0.00004 0.00000 0.00008 0.00008 0.00099 Item Value Threshold Converged? Maximum Force 0.059403 0.000450 NO RMS Force 0.012340 0.000300 NO Maximum Displacement 0.081682 0.001800 NO RMS Displacement 0.021481 0.001200 NO Predicted change in Energy=-2.789234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160037 -0.044431 0.051018 2 6 0 -0.149418 -0.052182 2.843391 3 6 0 1.706511 0.004254 0.737274 4 1 0 2.189925 -0.794461 0.214275 5 1 0 1.563366 0.949850 0.271355 6 6 0 1.710715 -0.004620 2.154739 7 1 0 2.199755 -0.810320 2.661747 8 1 0 1.580979 0.937190 2.632325 9 1 0 -0.057073 -0.122570 3.910348 10 1 0 -0.072149 -0.111216 -1.016631 11 6 0 -0.911151 -0.975199 2.134500 12 1 0 -1.406970 -1.763265 2.667933 13 6 0 -0.917942 -0.969774 0.760188 14 1 0 -1.419912 -1.753286 0.225729 15 1 0 0.264850 0.824713 0.479749 16 1 0 0.257462 0.826245 2.416846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792404 0.000000 3 C 1.989301 2.807737 0.000000 4 H 2.472149 3.596631 1.070123 0.000000 5 H 2.001814 3.248549 1.063825 1.854308 0.000000 6 C 2.815481 1.984087 1.417498 2.149160 2.116567 7 H 3.601543 2.475153 2.147188 2.447543 3.035979 8 H 3.264638 2.004416 2.115974 3.035852 2.361069 9 H 3.861493 1.073256 3.632452 4.377373 4.125309 10 H 1.073340 3.861247 2.500629 2.664382 2.336595 11 C 2.402373 1.390943 3.124695 3.651931 3.646965 12 H 3.370086 2.130734 4.067596 4.460569 4.682678 13 C 1.390540 2.402570 2.799466 3.160315 3.175028 14 H 2.130257 3.370469 3.622865 3.735024 4.026037 15 H 1.058183 2.554872 1.678648 2.529450 1.321072 16 H 2.555293 1.057888 2.365666 3.348495 2.514716 6 7 8 9 10 6 C 0.000000 7 H 1.070220 0.000000 8 H 1.063920 1.854061 0.000000 9 H 2.494224 2.669322 2.332305 0.000000 10 H 3.639718 4.379584 4.140877 4.927015 0.000000 11 C 2.795821 3.159575 3.180530 2.147105 3.373427 12 H 3.616098 3.730498 4.027601 2.461239 4.252884 13 C 3.128279 3.655323 3.658690 3.373775 2.146991 14 H 4.071822 4.463783 4.694221 4.253584 2.460958 15 H 2.363030 3.343398 2.525556 3.573513 1.796854 16 H 1.694397 2.551632 1.345524 1.797145 3.574387 11 12 13 14 15 11 C 0.000000 12 H 1.073050 0.000000 13 C 1.374340 2.123269 0.000000 14 H 2.123126 2.442259 1.073084 0.000000 15 H 2.713091 3.778990 2.167447 3.090150 0.000000 16 H 2.165774 3.088518 2.711416 3.777374 1.937112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326314 -1.394733 -0.395233 2 6 0 -0.293884 1.397481 -0.397535 3 6 0 1.437868 -0.721449 0.230601 4 1 0 1.595268 -1.241490 1.152526 5 1 0 1.641835 -1.193701 -0.700581 6 6 0 1.451439 0.695981 0.233609 7 1 0 1.620904 1.205909 1.159150 8 1 0 1.675099 1.167125 -0.693713 9 1 0 -0.223536 2.464305 -0.303641 10 1 0 -0.278183 -2.462401 -0.296092 11 6 0 -1.344056 0.700897 0.191221 12 1 0 -2.086261 1.243739 0.744295 13 6 0 -1.360894 -0.673339 0.190288 14 1 0 -2.116876 -1.198326 0.742003 15 1 0 0.387777 -0.975613 -1.054144 16 1 0 0.399013 0.961421 -1.067514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7567359 3.9026605 2.4122044 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 233.1439679022 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) = -231.492360044 A.U. after 12 cycles Convg = 0.2204D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008009051 -0.016720237 0.007375139 2 6 0.009207437 -0.016461794 -0.007898900 3 6 0.014609508 -0.018344522 0.007406312 4 1 0.003696648 0.004071597 -0.002629718 5 1 0.062220565 0.004110324 -0.005080574 6 6 0.013252768 -0.017953559 -0.007435903 7 1 0.003364057 0.003849332 0.002760875 8 1 0.059864992 0.003406789 0.004953772 9 1 -0.000498440 0.001800465 0.000323415 10 1 -0.000450821 0.001780812 -0.000299057 11 6 -0.005091274 0.003775435 -0.005969212 12 1 0.000738072 -0.000711873 0.000045905 13 6 -0.004387697 0.003555424 0.006191995 14 1 0.000728872 -0.000719971 -0.000052192 15 1 -0.084024751 0.022226487 -0.006838347 16 1 -0.081238988 0.022335292 0.007146489 ------------------------------------------------------------------- Cartesian Forces: Max 0.084024751 RMS 0.022585566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048869099 RMS 0.010082380 Search for a saddle point. Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06728 -0.01238 0.00151 0.00859 0.01148 Eigenvalues --- 0.01744 0.01865 0.02792 0.03279 0.03477 Eigenvalues --- 0.04149 0.04523 0.05301 0.07286 0.08061 Eigenvalues --- 0.09815 0.10525 0.11175 0.11700 0.11849 Eigenvalues --- 0.13722 0.13909 0.16134 0.16706 0.18764 Eigenvalues --- 0.19134 0.23923 0.24171 0.28254 0.30403 Eigenvalues --- 0.32587 0.36050 0.40086 0.40269 0.40480 Eigenvalues --- 0.40536 0.40624 0.40880 0.52858 0.57950 Eigenvalues --- 0.60958 0.690411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01063 -0.11872 0.00402 0.01036 -0.12193 R6 R7 R8 R9 R10 1 0.00351 -0.01517 -0.11848 -0.16908 0.22166 R11 R12 R13 R14 R15 1 -0.03371 -0.01356 -0.11041 0.22986 -0.03693 R16 R17 R18 A1 A2 1 0.00055 0.18550 0.00060 0.02065 0.03229 A3 A4 A5 A6 A7 1 -0.03621 0.02219 0.02514 -0.02626 -0.08211 A8 A9 A10 A11 A12 1 0.11803 -0.23617 0.08619 0.04466 0.11633 A13 A14 A15 A16 A17 1 0.09722 0.02951 -0.08225 -0.21945 -0.00885 A18 A19 A20 A21 A22 1 0.04004 -0.03232 0.03851 -0.00784 -0.03153 A23 A24 A25 A26 D1 1 0.22989 0.09405 0.24498 0.09354 0.00975 D2 D3 D4 D5 D6 1 0.02005 0.16805 0.17834 0.05936 0.05181 D7 D8 D9 D10 D11 1 -0.09022 -0.09777 -0.02003 -0.00687 -0.19164 D12 D13 D14 D15 D16 1 -0.17848 -0.05044 -0.05721 0.11239 0.10562 D17 D18 D19 D20 D21 1 -0.00293 0.30749 0.18388 -0.30325 0.00717 D22 D23 D24 D25 D26 1 -0.11643 -0.19575 0.11467 -0.00894 -0.03262 D27 D28 D29 D30 D31 1 0.01159 -0.00773 0.04018 -0.00537 -0.01403 D32 D33 1 0.00623 -0.00243 RFO step: Lambda0=1.099169491D-04 Lambda=-6.20884836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02166631 RMS(Int)= 0.00064075 Iteration 2 RMS(Cart)= 0.00059672 RMS(Int)= 0.00034371 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00034371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 0.00015 0.00000 0.00056 0.00056 2.02888 R2 2.62774 -0.00013 0.00000 -0.00911 -0.00906 2.61868 R3 1.99968 0.00569 0.00000 -0.00117 -0.00121 1.99846 R4 2.02816 0.00016 0.00000 0.00060 0.00060 2.02876 R5 2.62850 -0.00003 0.00000 -0.00909 -0.00904 2.61946 R6 1.99912 0.00520 0.00000 -0.00105 -0.00109 1.99803 R7 2.02224 -0.00008 0.00000 -0.00006 -0.00006 2.02218 R8 2.01034 0.00190 0.00000 0.00046 -0.00015 2.01019 R9 2.67868 0.00056 0.00000 -0.01399 -0.01409 2.66459 R10 3.17219 0.03270 0.00000 0.11980 0.11989 3.29208 R11 2.49646 0.04887 0.00000 0.15089 0.15122 2.64769 R12 2.02242 -0.00005 0.00000 0.00002 0.00002 2.02245 R13 2.01052 0.00175 0.00000 0.00042 -0.00013 2.01039 R14 3.20195 0.03170 0.00000 0.11840 0.11846 3.32041 R15 2.54267 0.04662 0.00000 0.14834 0.14866 2.69133 R16 2.02777 0.00020 0.00000 0.00030 0.00030 2.02807 R17 2.59713 -0.00663 0.00000 0.00830 0.00840 2.60552 R18 2.02784 0.00021 0.00000 0.00031 0.00031 2.02815 A1 2.10658 0.00033 0.00000 0.00113 0.00103 2.10761 A2 2.00561 -0.00288 0.00000 -0.00215 -0.00222 2.00339 A3 2.16373 0.00224 0.00000 -0.00077 -0.00071 2.16302 A4 2.10628 0.00023 0.00000 0.00110 0.00099 2.10727 A5 2.00667 -0.00306 0.00000 -0.00288 -0.00295 2.00372 A6 2.16055 0.00244 0.00000 -0.00033 -0.00026 2.16029 A7 2.10617 -0.00332 0.00000 -0.01860 -0.01804 2.08813 A8 2.07454 0.00026 0.00000 0.00738 0.00726 2.08180 A9 2.31554 -0.00161 0.00000 -0.01801 -0.01823 2.29731 A10 2.03076 -0.00051 0.00000 0.00614 0.00565 2.03641 A11 1.73049 -0.00038 0.00000 0.00401 0.00440 1.73489 A12 2.07122 0.00016 0.00000 0.00743 0.00732 2.07854 A13 2.02972 -0.00067 0.00000 0.00609 0.00563 2.03535 A14 1.72043 0.00042 0.00000 0.00499 0.00535 1.72578 A15 2.10539 -0.00313 0.00000 -0.01852 -0.01800 2.08739 A16 2.32925 -0.00206 0.00000 -0.01884 -0.01905 2.31019 A17 2.07949 -0.00051 0.00000 -0.00134 -0.00153 2.07796 A18 2.10566 0.00104 0.00000 0.00362 0.00386 2.10952 A19 2.09177 -0.00094 0.00000 -0.00411 -0.00429 2.08748 A20 2.10589 0.00102 0.00000 0.00373 0.00398 2.10986 A21 2.07926 -0.00049 0.00000 -0.00135 -0.00154 2.07772 A22 2.09148 -0.00094 0.00000 -0.00419 -0.00436 2.08712 A23 1.57634 -0.00199 0.00000 -0.02459 -0.02503 1.55132 A24 1.99167 -0.00189 0.00000 -0.03373 -0.03384 1.95784 A25 1.55587 -0.00234 0.00000 -0.02484 -0.02524 1.53063 A26 1.96300 -0.00188 0.00000 -0.03343 -0.03355 1.92944 D1 3.01443 -0.00363 0.00000 -0.01373 -0.01361 3.00083 D2 -0.00419 0.00036 0.00000 0.00353 0.00358 -0.00062 D3 -0.26313 -0.00664 0.00000 -0.03050 -0.03040 -0.29354 D4 3.00143 -0.00265 0.00000 -0.01324 -0.01322 2.98821 D5 -1.62543 0.00229 0.00000 -0.00363 -0.00436 -1.62980 D6 -1.06151 -0.00809 0.00000 -0.04037 -0.03944 -1.10095 D7 1.64503 0.00494 0.00000 0.01205 0.01131 1.65634 D8 2.20896 -0.00544 0.00000 -0.02469 -0.02377 2.18518 D9 -0.00150 -0.00047 0.00000 -0.00388 -0.00393 -0.00542 D10 -3.02291 0.00356 0.00000 0.01398 0.01386 -3.00905 D11 -2.98635 0.00284 0.00000 0.01332 0.01329 -2.97307 D12 0.27542 0.00688 0.00000 0.03117 0.03107 0.30649 D13 1.63055 -0.00219 0.00000 0.00411 0.00480 1.63535 D14 1.07324 0.00784 0.00000 0.03904 0.03816 1.11139 D15 -1.65968 -0.00510 0.00000 -0.01189 -0.01118 -1.67086 D16 -2.21699 0.00493 0.00000 0.02304 0.02218 -2.19482 D17 0.00205 -0.00008 0.00000 -0.00058 -0.00058 0.00147 D18 2.73565 -0.00999 0.00000 -0.01764 -0.01752 2.71812 D19 -2.63465 0.00268 0.00000 0.01535 0.01535 -2.61930 D20 -2.74493 0.01005 0.00000 0.01708 0.01696 -2.72797 D21 -0.01133 0.00014 0.00000 0.00002 0.00001 -0.01132 D22 0.90156 0.01281 0.00000 0.03301 0.03289 0.93444 D23 2.63348 -0.00309 0.00000 -0.01656 -0.01654 2.61694 D24 -0.91610 -0.01300 0.00000 -0.03362 -0.03349 -0.94959 D25 -0.00321 -0.00033 0.00000 -0.00063 -0.00062 -0.00383 D26 0.53255 0.00189 0.00000 -0.00037 0.00015 0.53269 D27 -1.98830 0.00458 0.00000 0.00526 0.00552 -1.98278 D28 1.99781 -0.00415 0.00000 -0.00467 -0.00491 1.99290 D29 -0.51933 -0.00201 0.00000 0.00031 -0.00018 -0.51951 D30 0.00379 -0.00001 0.00000 -0.00041 -0.00041 0.00337 D31 3.02156 -0.00400 0.00000 -0.01758 -0.01749 3.00407 D32 -3.01678 0.00402 0.00000 0.01737 0.01727 -2.99951 D33 0.00099 0.00003 0.00000 0.00020 0.00020 0.00119 Item Value Threshold Converged? Maximum Force 0.048869 0.000450 NO RMS Force 0.010082 0.000300 NO Maximum Displacement 0.080733 0.001800 NO RMS Displacement 0.021713 0.001200 NO Predicted change in Energy=-2.297584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175692 -0.041081 0.046435 2 6 0 -0.164615 -0.048577 2.847699 3 6 0 1.721013 0.000572 0.740902 4 1 0 2.193599 -0.800132 0.211155 5 1 0 1.605669 0.947293 0.269760 6 6 0 1.724545 -0.008624 2.150910 7 1 0 2.201855 -0.817005 2.664811 8 1 0 1.622215 0.933703 2.633951 9 1 0 -0.063484 -0.127953 3.913545 10 1 0 -0.079186 -0.117123 -1.020147 11 6 0 -0.916802 -0.970665 2.136783 12 1 0 -1.395425 -1.772096 2.666318 13 6 0 -0.923602 -0.965502 0.758026 14 1 0 -1.408516 -1.762584 0.227572 15 1 0 0.222128 0.844619 0.465563 16 1 0 0.215213 0.846084 2.431506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.801296 0.000000 3 C 2.020274 2.827826 0.000000 4 H 2.493357 3.616264 1.070092 0.000000 5 H 2.049391 3.281985 1.063748 1.844611 0.000000 6 C 2.835626 2.013960 1.410043 2.146892 2.113441 7 H 3.620867 2.494816 2.145009 2.453727 3.033883 8 H 3.298168 2.050200 2.112848 3.033579 2.364287 9 H 3.869713 1.073571 3.642336 4.387931 4.149626 10 H 1.073635 3.869396 2.521084 2.673604 2.373937 11 C 2.404772 1.386158 3.138448 3.662201 3.677934 12 H 3.368672 2.125632 4.069615 4.455741 4.705862 13 C 1.385744 2.404901 2.815596 3.169126 3.208489 14 H 2.125145 3.369002 3.628523 3.728514 4.053459 15 H 1.057542 2.573312 1.742091 2.580044 1.401095 16 H 2.574575 1.057310 2.416706 3.399117 2.572306 6 7 8 9 10 6 C 0.000000 7 H 1.070233 0.000000 8 H 1.063851 1.844427 0.000000 9 H 2.513597 2.676918 2.367711 0.000000 10 H 3.649771 4.389977 4.165505 4.933729 0.000000 11 C 2.811128 3.166773 3.212538 2.143641 3.375847 12 H 3.620731 3.721912 4.053215 2.456186 4.249877 13 C 3.141406 3.664201 3.688802 3.376180 2.143522 14 H 4.073289 4.457470 4.716562 4.250591 2.455905 15 H 2.413644 3.393671 2.582650 3.593890 1.795292 16 H 1.757084 2.601354 1.424190 1.795232 3.595601 11 12 13 14 15 11 C 0.000000 12 H 1.073210 0.000000 13 C 1.378784 2.124804 0.000000 14 H 2.124619 2.438800 1.073248 0.000000 15 H 2.717608 3.782459 2.162122 3.084339 0.000000 16 H 2.160764 3.082882 2.716483 3.781398 1.965955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340850 -1.399317 -0.400376 2 6 0 -0.309086 1.401798 -0.402760 3 6 0 1.453149 -0.717229 0.230363 4 1 0 1.606359 -1.243948 1.149161 5 1 0 1.677134 -1.194712 -0.693434 6 6 0 1.465303 0.692758 0.233508 7 1 0 1.629173 1.209663 1.156196 8 1 0 1.708093 1.169361 -0.686101 9 1 0 -0.233541 2.467546 -0.297736 10 1 0 -0.286766 -2.465889 -0.289970 11 6 0 -1.345555 0.702600 0.195813 12 1 0 -2.072800 1.241153 0.772747 13 6 0 -1.361926 -0.676086 0.195130 14 1 0 -2.102617 -1.197463 0.770807 15 1 0 0.348899 -0.989370 -1.089278 16 1 0 0.359844 0.976511 -1.102451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7261923 3.8495063 2.3916422 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 232.2459446782 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) = -231.515592902 A.U. after 12 cycles Convg = 0.2120D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008677552 -0.014371504 0.005753005 2 6 0.009366112 -0.014171153 -0.006114863 3 6 0.013807377 -0.014896022 0.008951818 4 1 0.002058606 0.002533049 -0.002251105 5 1 0.050530134 0.002716990 -0.004415743 6 6 0.012830449 -0.014553877 -0.009011480 7 1 0.001778067 0.002395562 0.002367466 8 1 0.048723460 0.002208331 0.004357606 9 1 -0.001200547 0.001488216 0.000262776 10 1 -0.001206912 0.001529167 -0.000240232 11 6 -0.003756661 0.003614611 -0.004912668 12 1 0.000568137 -0.000560842 -0.000025723 13 6 -0.003153958 0.003413573 0.005098859 14 1 0.000556127 -0.000555171 0.000015499 15 1 -0.070962432 0.019580058 -0.005880269 16 1 -0.068615511 0.019629012 0.006045053 ------------------------------------------------------------------- Cartesian Forces: Max 0.070962432 RMS 0.018979554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040249888 RMS 0.008322438 Search for a saddle point. Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.06713 -0.01230 0.00149 0.00937 0.01144 Eigenvalues --- 0.01743 0.01864 0.02790 0.03314 0.03475 Eigenvalues --- 0.04159 0.04489 0.05079 0.07148 0.07635 Eigenvalues --- 0.09726 0.10515 0.11081 0.11550 0.11811 Eigenvalues --- 0.13688 0.13749 0.16068 0.16620 0.18709 Eigenvalues --- 0.19063 0.23830 0.23884 0.28125 0.30376 Eigenvalues --- 0.32512 0.35861 0.40085 0.40263 0.40479 Eigenvalues --- 0.40534 0.40623 0.40867 0.52805 0.57897 Eigenvalues --- 0.60938 0.689761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01062 -0.11831 0.00401 0.01035 -0.12143 R6 R7 R8 R9 R10 1 0.00353 -0.01513 -0.11890 -0.17052 0.22315 R11 R12 R13 R14 R15 1 -0.02819 -0.01353 -0.11059 0.23139 -0.03169 R16 R17 R18 A1 A2 1 0.00058 0.18527 0.00063 0.02176 0.03310 A3 A4 A5 A6 A7 1 -0.03610 0.02328 0.02602 -0.02599 -0.08162 A8 A9 A10 A11 A12 1 0.11850 -0.23501 0.08926 0.04236 0.11681 A13 A14 A15 A16 A17 1 0.10060 0.02707 -0.08220 -0.21815 -0.00950 A18 A19 A20 A21 A22 1 0.04123 -0.03300 0.03965 -0.00847 -0.03213 A23 A24 A25 A26 D1 1 0.22627 0.09781 0.24109 0.09820 0.00964 D2 D3 D4 D5 D6 1 0.02006 0.16799 0.17841 0.05838 0.05280 D7 D8 D9 D10 D11 1 -0.09098 -0.09656 -0.02004 -0.00676 -0.19161 D12 D13 D14 D15 D16 1 -0.17833 -0.04990 -0.05775 0.11260 0.10475 D17 D18 D19 D20 D21 1 -0.00283 0.30807 0.18474 -0.30375 0.00715 D22 D23 D24 D25 D26 1 -0.11618 -0.19647 0.11443 -0.00890 -0.03062 D27 D28 D29 D30 D31 1 0.01146 -0.00732 0.03856 -0.00534 -0.01390 D32 D33 1 0.00613 -0.00242 RFO step: Lambda0=1.176256377D-05 Lambda=-5.12417785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02150927 RMS(Int)= 0.00054916 Iteration 2 RMS(Cart)= 0.00055433 RMS(Int)= 0.00028807 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 0.00002 0.00000 -0.00001 -0.00001 2.02886 R2 2.61868 -0.00083 0.00000 -0.00795 -0.00791 2.61077 R3 1.99846 0.00460 0.00000 0.00003 0.00001 1.99847 R4 2.02876 0.00004 0.00000 0.00008 0.00008 2.02884 R5 2.61946 -0.00076 0.00000 -0.00804 -0.00801 2.61145 R6 1.99803 0.00441 0.00000 0.00117 0.00113 1.99916 R7 2.02218 0.00013 0.00000 0.00083 0.00083 2.02301 R8 2.01019 0.00229 0.00000 0.00552 0.00504 2.01523 R9 2.66459 -0.00124 0.00000 -0.01326 -0.01333 2.65126 R10 3.29208 0.02737 0.00000 0.11861 0.11867 3.41074 R11 2.64769 0.04025 0.00000 0.15284 0.15311 2.80080 R12 2.02245 0.00012 0.00000 0.00073 0.00073 2.02317 R13 2.01039 0.00220 0.00000 0.00573 0.00531 2.01570 R14 3.32041 0.02654 0.00000 0.11510 0.11513 3.43553 R15 2.69133 0.03853 0.00000 0.14984 0.15009 2.84142 R16 2.02807 0.00015 0.00000 0.00042 0.00042 2.02849 R17 2.60552 -0.00580 0.00000 -0.00378 -0.00371 2.60181 R18 2.02815 0.00015 0.00000 0.00040 0.00040 2.02855 A1 2.10761 0.00008 0.00000 -0.00026 -0.00038 2.10723 A2 2.00339 -0.00195 0.00000 -0.00123 -0.00133 2.00206 A3 2.16302 0.00154 0.00000 -0.00119 -0.00116 2.16186 A4 2.10727 0.00000 0.00000 -0.00024 -0.00036 2.10691 A5 2.00372 -0.00206 0.00000 -0.00166 -0.00175 2.00197 A6 2.16029 0.00168 0.00000 -0.00105 -0.00104 2.15925 A7 2.08813 -0.00271 0.00000 -0.01467 -0.01420 2.07393 A8 2.08180 0.00024 0.00000 0.00351 0.00338 2.08517 A9 2.29731 -0.00190 0.00000 -0.01469 -0.01491 2.28240 A10 2.03641 -0.00018 0.00000 0.00619 0.00579 2.04221 A11 1.73489 -0.00004 0.00000 0.00260 0.00296 1.73785 A12 2.07854 0.00020 0.00000 0.00406 0.00393 2.08247 A13 2.03535 -0.00029 0.00000 0.00634 0.00597 2.04132 A14 1.72578 0.00055 0.00000 0.00423 0.00455 1.73033 A15 2.08739 -0.00259 0.00000 -0.01550 -0.01506 2.07233 A16 2.31019 -0.00226 0.00000 -0.01657 -0.01677 2.29342 A17 2.07796 -0.00047 0.00000 -0.00189 -0.00204 2.07592 A18 2.10952 0.00108 0.00000 0.00429 0.00448 2.11400 A19 2.08748 -0.00099 0.00000 -0.00418 -0.00431 2.08317 A20 2.10986 0.00109 0.00000 0.00449 0.00470 2.11456 A21 2.07772 -0.00047 0.00000 -0.00204 -0.00219 2.07553 A22 2.08712 -0.00100 0.00000 -0.00420 -0.00433 2.08279 A23 1.55132 -0.00272 0.00000 -0.02976 -0.03008 1.52123 A24 1.95784 -0.00276 0.00000 -0.03804 -0.03812 1.91972 A25 1.53063 -0.00291 0.00000 -0.02913 -0.02943 1.50120 A26 1.92944 -0.00269 0.00000 -0.03616 -0.03629 1.89315 D1 3.00083 -0.00276 0.00000 -0.01025 -0.01014 2.99069 D2 -0.00062 0.00045 0.00000 0.00450 0.00453 0.00392 D3 -0.29354 -0.00561 0.00000 -0.03254 -0.03245 -0.32598 D4 2.98821 -0.00240 0.00000 -0.01780 -0.01777 2.97043 D5 -1.62980 0.00092 0.00000 -0.00836 -0.00899 -1.63878 D6 -1.10095 -0.00663 0.00000 -0.03899 -0.03818 -1.13914 D7 1.65634 0.00348 0.00000 0.01266 0.01204 1.66837 D8 2.18518 -0.00408 0.00000 -0.01797 -0.01716 2.16802 D9 -0.00542 -0.00053 0.00000 -0.00444 -0.00448 -0.00990 D10 -3.00905 0.00275 0.00000 0.01081 0.01071 -2.99834 D11 -2.97307 0.00248 0.00000 0.01716 0.01712 -2.95595 D12 0.30649 0.00576 0.00000 0.03241 0.03231 0.33880 D13 1.63535 -0.00087 0.00000 0.00799 0.00856 1.64391 D14 1.11139 0.00640 0.00000 0.03686 0.03613 1.14752 D15 -1.67086 -0.00357 0.00000 -0.01233 -0.01175 -1.68261 D16 -2.19482 0.00371 0.00000 0.01655 0.01583 -2.17899 D17 0.00147 -0.00007 0.00000 -0.00031 -0.00031 0.00116 D18 2.71812 -0.00729 0.00000 -0.01666 -0.01658 2.70155 D19 -2.61930 0.00280 0.00000 0.01710 0.01710 -2.60220 D20 -2.72797 0.00733 0.00000 0.01584 0.01575 -2.71223 D21 -0.01132 0.00011 0.00000 -0.00051 -0.00052 -0.01184 D22 0.93444 0.01020 0.00000 0.03325 0.03316 0.96760 D23 2.61694 -0.00310 0.00000 -0.01754 -0.01752 2.59942 D24 -0.94959 -0.01032 0.00000 -0.03388 -0.03378 -0.98337 D25 -0.00383 -0.00023 0.00000 -0.00013 -0.00011 -0.00394 D26 0.53269 0.00109 0.00000 -0.00580 -0.00536 0.52733 D27 -1.98278 0.00355 0.00000 0.00478 0.00494 -1.97784 D28 1.99290 -0.00326 0.00000 -0.00494 -0.00511 1.98779 D29 -0.51951 -0.00120 0.00000 0.00451 0.00409 -0.51542 D30 0.00337 -0.00005 0.00000 -0.00040 -0.00041 0.00296 D31 3.00407 -0.00323 0.00000 -0.01505 -0.01497 2.98910 D32 -2.99951 0.00321 0.00000 0.01475 0.01465 -2.98486 D33 0.00119 0.00003 0.00000 0.00010 0.00010 0.00128 Item Value Threshold Converged? Maximum Force 0.040250 0.000450 NO RMS Force 0.008322 0.000300 NO Maximum Displacement 0.081627 0.001800 NO RMS Displacement 0.021565 0.001200 NO Predicted change in Energy=-1.912521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189115 -0.037135 0.044108 2 6 0 -0.177587 -0.044948 2.849950 3 6 0 1.733263 -0.003687 0.744273 4 1 0 2.193699 -0.810076 0.211572 5 1 0 1.647109 0.945620 0.266119 6 6 0 1.736037 -0.012539 2.147231 7 1 0 2.200229 -0.826323 2.665404 8 1 0 1.662952 0.932252 2.636920 9 1 0 -0.071059 -0.133291 3.914608 10 1 0 -0.087728 -0.121909 -1.021354 11 6 0 -0.919149 -0.966807 2.135829 12 1 0 -1.381362 -1.780743 2.661301 13 6 0 -0.925930 -0.961628 0.759036 14 1 0 -1.394478 -1.771208 0.232383 15 1 0 0.178933 0.866181 0.452718 16 1 0 0.173098 0.867168 2.444689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805876 0.000000 3 C 2.046188 2.843752 0.000000 4 H 2.510633 3.628974 1.070530 0.000000 5 H 2.094472 3.314652 1.066413 1.839620 0.000000 6 C 2.851305 2.038828 1.402988 2.142964 2.112950 7 H 3.633590 2.509703 2.141386 2.453895 3.033528 8 H 3.330546 2.094728 2.112590 3.033102 2.370891 9 H 3.873493 1.073615 3.650122 4.393135 4.174640 10 H 1.073628 3.873112 2.539178 2.683018 2.409744 11 C 2.402610 1.381921 3.146317 3.662943 3.706598 12 H 3.363231 2.120765 4.066179 4.441219 4.726689 13 C 1.381559 2.402548 2.826513 3.170925 3.240539 14 H 2.120226 3.363399 3.628902 3.714730 4.078424 15 H 1.057545 2.589205 1.804887 2.631971 1.482117 16 H 2.590705 1.057910 2.466560 3.447142 2.631545 6 7 8 9 10 6 C 0.000000 7 H 1.070618 0.000000 8 H 1.066661 1.839039 0.000000 9 H 2.530573 2.683198 2.403053 0.000000 10 H 3.657597 4.395809 4.190358 4.936003 0.000000 11 C 2.821483 3.167128 3.244189 2.139640 3.372376 12 H 3.620634 3.706579 4.077841 2.449851 4.241129 13 C 3.148638 3.664071 3.716926 3.372622 2.139510 14 H 4.069359 4.442332 4.736916 4.241814 2.449417 15 H 2.463351 3.441829 2.641480 3.611941 1.794525 16 H 1.818006 2.650639 1.503614 1.794768 3.613829 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 C 1.376819 2.120608 0.000000 14 H 2.120402 2.428972 1.073462 0.000000 15 H 2.720016 3.783988 2.157647 3.078959 0.000000 16 H 2.156818 3.078100 2.719152 3.783203 1.991980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353526 -1.401691 0.405614 2 6 0 0.322471 1.404013 0.407818 3 6 0 -1.465300 -0.713318 -0.230702 4 1 0 -1.610953 -1.242799 -1.149653 5 1 0 -1.711982 -1.197944 0.686643 6 6 0 -1.476301 0.689625 -0.233191 7 1 0 -1.631498 1.211004 -1.155308 8 1 0 -1.741580 1.172753 0.680034 9 1 0 0.244760 2.468637 0.292989 10 1 0 0.296833 -2.467086 0.285639 11 6 0 1.344971 0.701172 -0.200634 12 1 0 2.057881 1.235400 -0.799480 13 6 0 1.360794 -0.675555 -0.200063 14 1 0 2.086737 -1.193401 -0.797695 15 1 0 -0.309988 -1.001973 1.125598 16 1 0 -0.321180 0.989935 1.138178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7074681 3.8082803 2.3791259 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 231.6161635596 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) = -231.534913697 A.U. after 15 cycles Convg = 0.1187D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010352519 -0.011612423 0.004068513 2 6 0.010795462 -0.011028735 -0.004404001 3 6 0.011923127 -0.010836462 0.007073841 4 1 0.000673269 0.001693631 -0.001993458 5 1 0.041102648 0.000185903 -0.003156531 6 6 0.011380271 -0.010458022 -0.007065149 7 1 0.000506681 0.001544082 0.002058951 8 1 0.039606275 -0.000239190 0.003024744 9 1 -0.001609317 0.001322694 0.000356122 10 1 -0.001644872 0.001380451 -0.000360608 11 6 -0.003333462 0.002475432 0.000034486 12 1 0.000435225 -0.000390162 0.000069872 13 6 -0.002876679 0.002346831 0.000075054 14 1 0.000415126 -0.000384022 -0.000081576 15 1 -0.059745518 0.017180279 -0.004883590 16 1 -0.057980756 0.016819715 0.005183330 ------------------------------------------------------------------- Cartesian Forces: Max 0.059745518 RMS 0.015816015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032746007 RMS 0.006779117 Search for a saddle point. Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.06701 -0.01221 0.00151 0.01004 0.01140 Eigenvalues --- 0.01746 0.01863 0.02788 0.03245 0.03473 Eigenvalues --- 0.04093 0.04418 0.04605 0.07010 0.07330 Eigenvalues --- 0.09684 0.10503 0.11031 0.11548 0.11768 Eigenvalues --- 0.13624 0.13656 0.15998 0.16554 0.18653 Eigenvalues --- 0.19003 0.23711 0.23751 0.27990 0.30352 Eigenvalues --- 0.32383 0.35840 0.40085 0.40263 0.40479 Eigenvalues --- 0.40534 0.40621 0.40865 0.52746 0.57847 Eigenvalues --- 0.60897 0.688951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01067 -0.11779 0.00405 0.01038 -0.12073 R6 R7 R8 R9 R10 1 0.00326 -0.01519 -0.12013 -0.17160 0.22568 R11 R12 R13 R14 R15 1 -0.02191 -0.01357 -0.11188 0.23465 -0.02557 R16 R17 R18 A1 A2 1 0.00057 0.18897 0.00063 0.02315 0.03398 A3 A4 A5 A6 A7 1 -0.03570 0.02454 0.02695 -0.02541 -0.08111 A8 A9 A10 A11 A12 1 0.11898 -0.23446 0.09200 0.04027 0.11725 A13 A14 A15 A16 A17 1 0.10351 0.02475 -0.08178 -0.21733 -0.00975 A18 A19 A20 A21 A22 1 0.04185 -0.03350 0.04018 -0.00864 -0.03257 A23 A24 A25 A26 D1 1 0.22210 0.09995 0.23655 0.10087 0.00944 D2 D3 D4 D5 D6 1 0.02013 0.16746 0.17816 0.05739 0.05271 D7 D8 D9 D10 D11 1 -0.09156 -0.09625 -0.02019 -0.00660 -0.19101 D12 D13 D14 D15 D16 1 -0.17743 -0.04916 -0.05711 0.11257 0.10462 D17 D18 D19 D20 D21 1 -0.00271 0.30790 0.18582 -0.30337 0.00724 D22 D23 D24 D25 D26 1 -0.11483 -0.19738 0.11323 -0.00885 -0.02824 D27 D28 D29 D30 D31 1 0.01086 -0.00640 0.03687 -0.00529 -0.01391 D32 D33 1 0.00627 -0.00235 RFO step: Lambda0=1.894025951D-06 Lambda=-4.20602441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02177213 RMS(Int)= 0.00059827 Iteration 2 RMS(Cart)= 0.00064843 RMS(Int)= 0.00028947 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00028947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 0.00009 0.00000 0.00010 0.00010 2.02896 R2 2.61077 -0.00017 0.00000 -0.00521 -0.00518 2.60559 R3 1.99847 0.00355 0.00000 0.00170 0.00168 2.00015 R4 2.02884 0.00008 0.00000 0.00008 0.00008 2.02892 R5 2.61145 -0.00006 0.00000 -0.00490 -0.00488 2.60657 R6 1.99916 0.00313 0.00000 0.00020 0.00019 1.99935 R7 2.02301 0.00001 0.00000 0.00057 0.00057 2.02358 R8 2.01523 0.00112 0.00000 0.00136 0.00093 2.01616 R9 2.65126 -0.00042 0.00000 -0.00953 -0.00957 2.64169 R10 3.41074 0.02215 0.00000 0.11287 0.11293 3.52368 R11 2.80080 0.03275 0.00000 0.15062 0.15083 2.95163 R12 2.02317 0.00004 0.00000 0.00067 0.00067 2.02384 R13 2.01570 0.00099 0.00000 0.00042 0.00001 2.01570 R14 3.43553 0.02155 0.00000 0.11355 0.11359 3.54912 R15 2.84142 0.03143 0.00000 0.14893 0.14916 2.99057 R16 2.02849 0.00014 0.00000 0.00014 0.00014 2.02863 R17 2.60181 -0.00032 0.00000 0.01667 0.01671 2.61852 R18 2.02855 0.00015 0.00000 0.00017 0.00017 2.02872 A1 2.10723 0.00007 0.00000 -0.00070 -0.00087 2.10636 A2 2.00206 -0.00141 0.00000 -0.00241 -0.00254 1.99952 A3 2.16186 0.00099 0.00000 -0.00040 -0.00036 2.16149 A4 2.10691 -0.00001 0.00000 -0.00123 -0.00141 2.10551 A5 2.00197 -0.00153 0.00000 -0.00213 -0.00227 1.99970 A6 2.15925 0.00115 0.00000 -0.00079 -0.00076 2.15849 A7 2.07393 -0.00241 0.00000 -0.01190 -0.01148 2.06246 A8 2.08517 0.00047 0.00000 0.00225 0.00211 2.08728 A9 2.28240 -0.00233 0.00000 -0.01309 -0.01333 2.26906 A10 2.04221 -0.00007 0.00000 0.00328 0.00287 2.04507 A11 1.73785 0.00032 0.00000 0.00280 0.00320 1.74105 A12 2.08247 0.00044 0.00000 0.00198 0.00185 2.08432 A13 2.04132 -0.00016 0.00000 0.00241 0.00200 2.04331 A14 1.73033 0.00072 0.00000 0.00376 0.00414 1.73447 A15 2.07233 -0.00230 0.00000 -0.01053 -0.01010 2.06223 A16 2.29342 -0.00256 0.00000 -0.01400 -0.01423 2.27919 A17 2.07592 -0.00034 0.00000 0.00037 0.00023 2.07615 A18 2.11400 0.00061 0.00000 0.00100 0.00122 2.11522 A19 2.08317 -0.00063 0.00000 -0.00309 -0.00322 2.07995 A20 2.11456 0.00059 0.00000 0.00117 0.00139 2.11595 A21 2.07553 -0.00032 0.00000 0.00045 0.00030 2.07583 A22 2.08279 -0.00062 0.00000 -0.00325 -0.00338 2.07941 A23 1.52123 -0.00358 0.00000 -0.03598 -0.03622 1.48501 A24 1.91972 -0.00396 0.00000 -0.04348 -0.04360 1.87611 A25 1.50120 -0.00361 0.00000 -0.03682 -0.03704 1.46415 A26 1.89315 -0.00388 0.00000 -0.04389 -0.04403 1.84912 D1 2.99069 -0.00227 0.00000 -0.00812 -0.00801 2.98268 D2 0.00392 0.00043 0.00000 0.00434 0.00438 0.00830 D3 -0.32598 -0.00494 0.00000 -0.03370 -0.03359 -0.35958 D4 2.97043 -0.00224 0.00000 -0.02124 -0.02120 2.94923 D5 -1.63878 -0.00002 0.00000 -0.01238 -0.01298 -1.65176 D6 -1.13914 -0.00579 0.00000 -0.04079 -0.03999 -1.17913 D7 1.66837 0.00238 0.00000 0.01166 0.01106 1.67943 D8 2.16802 -0.00339 0.00000 -0.01675 -0.01595 2.15207 D9 -0.00990 -0.00046 0.00000 -0.00461 -0.00465 -0.01454 D10 -2.99834 0.00233 0.00000 0.00860 0.00849 -2.98985 D11 -2.95595 0.00226 0.00000 0.02229 0.02225 -2.93369 D12 0.33880 0.00505 0.00000 0.03549 0.03539 0.37419 D13 1.64391 0.00007 0.00000 0.01258 0.01320 1.65710 D14 1.14752 0.00563 0.00000 0.04072 0.03992 1.18745 D15 -1.68261 -0.00237 0.00000 -0.01277 -0.01215 -1.69476 D16 -2.17899 0.00319 0.00000 0.01536 0.01457 -2.16442 D17 0.00116 -0.00005 0.00000 -0.00021 -0.00021 0.00094 D18 2.70155 -0.00544 0.00000 -0.01756 -0.01751 2.68404 D19 -2.60220 0.00277 0.00000 0.01597 0.01594 -2.58626 D20 -2.71223 0.00552 0.00000 0.01849 0.01844 -2.69378 D21 -0.01184 0.00013 0.00000 0.00115 0.00115 -0.01069 D22 0.96760 0.00834 0.00000 0.03467 0.03460 1.00220 D23 2.59942 -0.00299 0.00000 -0.01587 -0.01584 2.58358 D24 -0.98337 -0.00838 0.00000 -0.03322 -0.03314 -1.01651 D25 -0.00394 -0.00017 0.00000 0.00031 0.00031 -0.00362 D26 0.52733 0.00030 0.00000 -0.00809 -0.00770 0.51963 D27 -1.97784 0.00222 0.00000 0.00179 0.00192 -1.97592 D28 1.98779 -0.00198 0.00000 -0.00109 -0.00121 1.98657 D29 -0.51542 -0.00033 0.00000 0.00904 0.00865 -0.50677 D30 0.00296 -0.00006 0.00000 -0.00021 -0.00021 0.00275 D31 2.98910 -0.00275 0.00000 -0.01240 -0.01231 2.97679 D32 -2.98486 0.00271 0.00000 0.01275 0.01266 -2.97220 D33 0.00128 0.00003 0.00000 0.00056 0.00056 0.00184 Item Value Threshold Converged? Maximum Force 0.032746 0.000450 NO RMS Force 0.006779 0.000300 NO Maximum Displacement 0.084114 0.001800 NO RMS Displacement 0.021919 0.001200 NO Predicted change in Energy=-1.566435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198949 -0.031004 0.039465 2 6 0 -0.186840 -0.038527 2.854475 3 6 0 1.739643 -0.009320 0.746847 4 1 0 2.186524 -0.822403 0.212175 5 1 0 1.687024 0.941486 0.265717 6 6 0 1.741773 -0.018213 2.144741 7 1 0 2.191842 -0.839061 2.664958 8 1 0 1.700738 0.927545 2.636301 9 1 0 -0.074591 -0.132359 3.918117 10 1 0 -0.092084 -0.120833 -1.025101 11 6 0 -0.917590 -0.965122 2.140331 12 1 0 -1.362211 -1.790796 2.662816 13 6 0 -0.924511 -0.960058 0.754694 14 1 0 -1.376030 -1.781367 0.231151 15 1 0 0.135588 0.890235 0.439077 16 1 0 0.128587 0.890723 2.459023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815046 0.000000 3 C 2.063734 2.855572 0.000000 4 H 2.519250 3.637179 1.070831 0.000000 5 H 2.133968 3.342673 1.066905 1.834031 0.000000 6 C 2.863346 2.055161 1.397924 2.139938 2.110628 7 H 3.641709 2.516923 2.138248 2.452845 3.030106 8 H 3.357258 2.131630 2.109329 3.028976 2.370665 9 H 3.881968 1.073656 3.655618 4.395772 4.194813 10 H 1.073680 3.881606 2.550972 2.686095 2.441302 11 C 2.408871 1.379338 3.149007 3.657004 3.732740 12 H 3.366306 2.118650 4.057844 4.420062 4.744395 13 C 1.378817 2.408829 2.828725 3.160984 3.267275 14 H 2.118026 3.366525 3.621259 3.689413 4.098466 15 H 1.058436 2.607816 1.864649 2.681595 1.561933 16 H 2.609812 1.058009 2.517365 3.495459 2.691076 6 7 8 9 10 6 C 0.000000 7 H 1.070971 0.000000 8 H 1.066664 1.833822 0.000000 9 H 2.541077 2.684503 2.432744 0.000000 10 H 3.663531 4.398715 4.209415 4.943262 0.000000 11 C 2.822919 3.155898 3.268611 2.136507 3.378497 12 H 3.611810 3.679279 4.095331 2.446254 4.242962 13 C 3.150932 3.657240 3.741046 3.378564 2.136564 14 H 4.060940 4.420527 4.752836 4.243429 2.446234 15 H 2.512847 3.489010 2.697940 3.632298 1.793854 16 H 1.878113 2.700293 1.582543 1.793581 3.634702 11 12 13 14 15 11 C 0.000000 12 H 1.073506 0.000000 13 C 1.385664 2.126649 0.000000 14 H 2.126357 2.431722 1.073553 0.000000 15 H 2.728699 3.791615 2.155692 3.076635 0.000000 16 H 2.154115 3.074826 2.727479 3.790429 2.019958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362473 -1.406267 0.412576 2 6 0 0.330287 1.408595 0.414955 3 6 0 -1.470523 -0.710981 -0.232174 4 1 0 -1.605180 -1.242348 -1.152063 5 1 0 -1.744973 -1.198809 0.676114 6 6 0 -1.481083 0.686902 -0.234494 7 1 0 -1.624829 1.210412 -1.157670 8 1 0 -1.772757 1.171684 0.669765 9 1 0 0.248432 2.472193 0.293316 10 1 0 0.301994 -2.470774 0.286256 11 6 0 1.341631 0.705835 -0.206244 12 1 0 2.039319 1.237142 -0.825404 13 6 0 1.357906 -0.679733 -0.205806 14 1 0 2.069265 -1.194395 -0.823550 15 1 0 -0.272507 -1.015552 1.163860 16 1 0 -0.282906 1.004339 1.176503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6674294 3.7871757 2.3707286 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 230.9752725290 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) = -231.550682852 A.U. after 12 cycles Convg = 0.3950D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011907923 -0.009372670 0.003499496 2 6 0.011732917 -0.009528435 -0.003623538 3 6 0.010132624 -0.008763785 0.005300173 4 1 -0.000288787 0.001056885 -0.001783597 5 1 0.033359288 -0.000443591 -0.002908886 6 6 0.009709642 -0.008641050 -0.005628239 7 1 -0.000434554 0.001036907 0.001886299 8 1 0.032266330 -0.000466524 0.003077740 9 1 -0.001905783 0.001116436 0.000461201 10 1 -0.001982353 0.001155487 -0.000443103 11 6 -0.003168752 0.002017032 -0.006295474 12 1 0.000348132 -0.000324298 -0.000087974 13 6 -0.002774839 0.001814308 0.006458162 14 1 0.000345232 -0.000301357 0.000059321 15 1 -0.050535828 0.014753561 -0.003942459 16 1 -0.048711193 0.014891093 0.003970875 ------------------------------------------------------------------- Cartesian Forces: Max 0.050535828 RMS 0.013375964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026880659 RMS 0.005619451 Search for a saddle point. Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.06766 -0.01217 0.00145 0.00903 0.01134 Eigenvalues --- 0.01764 0.01863 0.02785 0.03325 0.03470 Eigenvalues --- 0.03577 0.04325 0.04526 0.06874 0.07399 Eigenvalues --- 0.09628 0.10491 0.10961 0.11477 0.11712 Eigenvalues --- 0.13483 0.13623 0.15932 0.16499 0.18602 Eigenvalues --- 0.18943 0.23566 0.23665 0.27841 0.30324 Eigenvalues --- 0.32314 0.35792 0.40084 0.40262 0.40478 Eigenvalues --- 0.40533 0.40619 0.40864 0.52684 0.57794 Eigenvalues --- 0.60894 0.688621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01071 -0.11670 0.00464 0.01038 -0.11946 R6 R7 R8 R9 R10 1 0.00287 -0.01540 -0.12054 -0.17069 0.19327 R11 R12 R13 R14 R15 1 -0.05868 -0.01372 -0.11275 0.20424 -0.06137 R16 R17 R18 A1 A2 1 0.00047 0.19649 0.00054 0.02542 0.03481 A3 A4 A5 A6 A7 1 -0.03434 0.02675 0.02826 -0.02400 -0.07659 A8 A9 A10 A11 A12 1 0.11834 -0.22853 0.09279 0.03810 0.11622 A13 A14 A15 A16 A17 1 0.10404 0.02223 -0.07682 -0.21070 -0.00926 A18 A19 A20 A21 A22 1 0.04131 -0.03299 0.03956 -0.00807 -0.03206 A23 A24 A25 A26 D1 1 0.23098 0.11835 0.24450 0.11916 0.01026 D2 D3 D4 D5 D6 1 0.01732 0.17686 0.18392 0.06170 0.06457 D7 D8 D9 D10 D11 1 -0.09533 -0.09246 -0.01755 -0.00772 -0.19598 D12 D13 D14 D15 D16 1 -0.18614 -0.05375 -0.06750 0.11523 0.10148 D17 D18 D19 D20 D21 1 -0.00237 0.30765 0.17924 -0.30258 0.00744 D22 D23 D24 D25 D26 1 -0.12097 -0.19046 0.11957 -0.00885 -0.02106 D27 D28 D29 D30 D31 1 0.01036 -0.00532 0.03048 -0.00509 -0.00990 D32 D33 1 0.00253 -0.00228 RFO step: Lambda0=4.874074636D-04 Lambda=-3.52537129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02371013 RMS(Int)= 0.00047134 Iteration 2 RMS(Cart)= 0.00061260 RMS(Int)= 0.00025672 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 0.00015 0.00000 0.00037 0.00037 2.02933 R2 2.60559 0.00023 0.00000 -0.00634 -0.00629 2.59930 R3 2.00015 0.00235 0.00000 -0.00277 -0.00277 1.99739 R4 2.02892 0.00016 0.00000 0.00064 0.00064 2.02956 R5 2.60657 0.00020 0.00000 -0.00737 -0.00736 2.59921 R6 1.99935 0.00273 0.00000 0.00329 0.00324 2.00259 R7 2.02358 -0.00003 0.00000 0.00000 0.00000 2.02358 R8 2.01616 0.00144 0.00000 -0.00606 -0.00651 2.00964 R9 2.64169 0.00039 0.00000 -0.01323 -0.01329 2.62840 R10 3.52368 0.01744 0.00000 0.12965 0.12964 3.65332 R11 2.95163 0.02688 0.00000 0.14436 0.14466 3.09628 R12 2.02384 -0.00006 0.00000 -0.00029 -0.00029 2.02355 R13 2.01570 0.00165 0.00000 -0.00151 -0.00181 2.01389 R14 3.54912 0.01694 0.00000 0.11597 0.11596 3.66508 R15 2.99057 0.02589 0.00000 0.13764 0.13784 3.12841 R16 2.02863 0.00006 0.00000 0.00060 0.00060 2.02923 R17 2.61852 -0.00663 0.00000 -0.02197 -0.02191 2.59662 R18 2.02872 0.00006 0.00000 0.00051 0.00051 2.02923 A1 2.10636 -0.00020 0.00000 -0.00172 -0.00183 2.10453 A2 1.99952 -0.00102 0.00000 0.00274 0.00265 2.00217 A3 2.16149 0.00081 0.00000 -0.00469 -0.00470 2.15679 A4 2.10551 -0.00020 0.00000 0.00012 0.00009 2.10560 A5 1.99970 -0.00112 0.00000 -0.00053 -0.00054 1.99916 A6 2.15849 0.00088 0.00000 -0.00205 -0.00209 2.15640 A7 2.06246 -0.00210 0.00000 -0.01422 -0.01387 2.04859 A8 2.08728 0.00075 0.00000 0.00989 0.00958 2.09687 A9 2.26906 -0.00222 0.00000 -0.02891 -0.02907 2.24000 A10 2.04507 -0.00007 0.00000 0.01229 0.01201 2.05708 A11 1.74105 -0.00016 0.00000 0.00072 0.00094 1.74199 A12 2.08432 0.00073 0.00000 0.01222 0.01191 2.09623 A13 2.04331 -0.00001 0.00000 0.01693 0.01674 2.06006 A14 1.73447 0.00014 0.00000 0.00129 0.00142 1.73590 A15 2.06223 -0.00212 0.00000 -0.02073 -0.02051 2.04172 A16 2.27919 -0.00239 0.00000 -0.03148 -0.03155 2.24764 A17 2.07615 -0.00032 0.00000 -0.00495 -0.00505 2.07110 A18 2.11522 0.00085 0.00000 0.00668 0.00679 2.12201 A19 2.07995 -0.00084 0.00000 -0.00401 -0.00410 2.07586 A20 2.11595 0.00091 0.00000 0.00656 0.00671 2.12266 A21 2.07583 -0.00036 0.00000 -0.00528 -0.00540 2.07043 A22 2.07941 -0.00085 0.00000 -0.00360 -0.00371 2.07570 A23 1.48501 -0.00472 0.00000 -0.03312 -0.03356 1.45145 A24 1.87611 -0.00483 0.00000 -0.05089 -0.05069 1.82543 A25 1.46415 -0.00466 0.00000 -0.02608 -0.02652 1.43763 A26 1.84912 -0.00466 0.00000 -0.04310 -0.04295 1.80616 D1 2.98268 -0.00161 0.00000 -0.00376 -0.00367 2.97902 D2 0.00830 0.00057 0.00000 0.01258 0.01259 0.02089 D3 -0.35958 -0.00427 0.00000 -0.02644 -0.02633 -0.38591 D4 2.94923 -0.00209 0.00000 -0.01010 -0.01008 2.93915 D5 -1.65176 -0.00058 0.00000 -0.01289 -0.01353 -1.66529 D6 -1.17913 -0.00474 0.00000 -0.03685 -0.03610 -1.21523 D7 1.67943 0.00186 0.00000 0.00894 0.00835 1.68778 D8 2.15207 -0.00231 0.00000 -0.01502 -0.01423 2.13784 D9 -0.01454 -0.00062 0.00000 -0.01126 -0.01129 -0.02583 D10 -2.98985 0.00166 0.00000 0.00494 0.00484 -2.98501 D11 -2.93369 0.00201 0.00000 0.00266 0.00262 -2.93108 D12 0.37419 0.00429 0.00000 0.01886 0.01874 0.39293 D13 1.65710 0.00063 0.00000 0.01067 0.01104 1.66815 D14 1.18745 0.00450 0.00000 0.02835 0.02782 1.21527 D15 -1.69476 -0.00176 0.00000 -0.00240 -0.00201 -1.69677 D16 -2.16442 0.00211 0.00000 0.01528 0.01478 -2.14964 D17 0.00094 -0.00005 0.00000 -0.00229 -0.00231 -0.00136 D18 2.68404 -0.00385 0.00000 0.01164 0.01179 2.69583 D19 -2.58626 0.00289 0.00000 0.03386 0.03394 -2.55232 D20 -2.69378 0.00388 0.00000 -0.01757 -0.01777 -2.71155 D21 -0.01069 0.00009 0.00000 -0.00364 -0.00367 -0.01436 D22 1.00220 0.00682 0.00000 0.01858 0.01848 1.02068 D23 2.58358 -0.00308 0.00000 -0.03786 -0.03793 2.54565 D24 -1.01651 -0.00687 0.00000 -0.02393 -0.02383 -1.04035 D25 -0.00362 -0.00014 0.00000 -0.00171 -0.00168 -0.00531 D26 0.51963 -0.00005 0.00000 -0.01867 -0.01810 0.50154 D27 -1.97592 0.00187 0.00000 0.00168 0.00159 -1.97433 D28 1.98657 -0.00180 0.00000 -0.00372 -0.00361 1.98297 D29 -0.50677 -0.00007 0.00000 0.01486 0.01435 -0.49241 D30 0.00275 -0.00010 0.00000 -0.00119 -0.00121 0.00154 D31 2.97679 -0.00224 0.00000 -0.01771 -0.01766 2.95913 D32 -2.97220 0.00213 0.00000 0.01513 0.01505 -2.95715 D33 0.00184 0.00000 0.00000 -0.00140 -0.00141 0.00044 Item Value Threshold Converged? Maximum Force 0.026881 0.000450 NO RMS Force 0.005619 0.000300 NO Maximum Displacement 0.088335 0.001800 NO RMS Displacement 0.023850 0.001200 NO Predicted change in Energy=-1.268178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211062 -0.021491 0.039065 2 6 0 -0.199792 -0.029274 2.854590 3 6 0 1.754432 -0.013679 0.749572 4 1 0 2.171897 -0.836361 0.205882 5 1 0 1.718362 0.928977 0.258613 6 6 0 1.756925 -0.022510 2.140434 7 1 0 2.175338 -0.852880 2.671530 8 1 0 1.736123 0.914718 2.647288 9 1 0 -0.087513 -0.129343 3.918002 10 1 0 -0.104763 -0.119219 -1.025060 11 6 0 -0.912606 -0.959315 2.134337 12 1 0 -1.333947 -1.799864 2.653033 13 6 0 -0.918677 -0.954814 0.760286 14 1 0 -1.345010 -1.791847 0.239989 15 1 0 0.088843 0.913988 0.429097 16 1 0 0.090363 0.913843 2.468128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815558 0.000000 3 C 2.089988 2.872340 0.000000 4 H 2.523952 3.645813 1.070832 0.000000 5 H 2.162005 3.366995 1.063458 1.823428 0.000000 6 C 2.879015 2.082981 1.390891 2.139402 2.109043 7 H 3.649107 2.520532 2.139004 2.465705 3.034140 8 H 3.386864 2.163761 2.112719 3.035892 2.388784 9 H 3.882402 1.073995 3.666755 4.402799 4.215727 10 H 1.073877 3.881856 2.572366 2.685646 2.463801 11 C 2.400384 1.375443 3.150380 3.639810 3.742456 12 H 3.355043 2.112326 4.043724 4.382674 4.743038 13 C 1.375489 2.399902 2.833966 3.142140 3.279378 14 H 2.111959 3.354747 3.609446 3.644552 4.097252 15 H 1.056972 2.618410 1.933251 2.729957 1.638482 16 H 2.620316 1.059723 2.565708 3.537478 2.744552 6 7 8 9 10 6 C 0.000000 7 H 1.070816 0.000000 8 H 1.065707 1.821511 0.000000 9 H 2.563809 2.682852 2.455693 0.000000 10 H 3.673634 4.404759 4.236039 4.943102 0.000000 11 C 2.829140 3.136128 3.284947 2.133328 3.367516 12 H 3.602116 3.634860 4.098087 2.438111 4.226562 13 C 3.151642 3.638155 3.755515 3.367997 2.132636 14 H 4.045275 4.380286 4.755414 4.227647 2.436441 15 H 2.566749 3.536070 2.762952 3.645833 1.794317 16 H 1.939477 2.740402 1.655483 1.794997 3.647966 11 12 13 14 15 11 C 0.000000 12 H 1.073824 0.000000 13 C 1.374072 2.114013 0.000000 14 H 2.113916 2.413083 1.073822 0.000000 15 H 2.723969 3.786188 2.148768 3.068100 0.000000 16 H 2.150833 3.070352 2.725209 3.787567 2.039031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375921 -1.406322 0.421710 2 6 0 0.344854 1.409065 0.423714 3 6 0 -1.482318 -0.707973 -0.231977 4 1 0 -1.592707 -1.248309 -1.149872 5 1 0 -1.762930 -1.205441 0.665087 6 6 0 -1.493086 0.682875 -0.234641 7 1 0 -1.610583 1.217326 -1.155077 8 1 0 -1.794416 1.183121 0.656811 9 1 0 0.264285 2.472456 0.296547 10 1 0 0.317636 -2.470352 0.288840 11 6 0 1.335928 0.699884 -0.214000 12 1 0 2.012285 1.227165 -0.860230 13 6 0 1.351389 -0.674101 -0.214123 14 1 0 2.039777 -1.185761 -0.860204 15 1 0 -0.225685 -1.024850 1.202569 16 1 0 -0.243789 1.014082 1.211433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548288 3.7588492 2.3677878 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 230.7094397045 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) = -231.563111748 A.U. after 12 cycles Convg = 0.7621D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009846897 -0.009175156 0.001511713 2 6 0.010626532 -0.006655095 -0.001888555 3 6 0.008572707 -0.008950049 0.005663112 4 1 -0.000619818 0.000215824 -0.000862080 5 1 0.027474150 0.002378037 -0.003367227 6 6 0.008776664 -0.007861444 -0.004369054 7 1 -0.000559539 -0.000134417 0.000666577 8 1 0.026257546 0.000940276 0.002103847 9 1 -0.001934573 0.000891924 0.000227620 10 1 -0.001903480 0.001116688 -0.000300524 11 6 -0.002668189 0.000809007 0.008352360 12 1 0.000004883 -0.000099604 0.000170152 13 6 -0.002341983 0.000855555 -0.008502310 14 1 -0.000032880 -0.000125474 -0.000147541 15 1 -0.040866440 0.013856120 -0.002530631 16 1 -0.040632476 0.011937808 0.003272542 ------------------------------------------------------------------- Cartesian Forces: Max 0.040866440 RMS 0.011175390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021947403 RMS 0.004730515 Search for a saddle point. Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.06817 -0.01195 0.00152 0.01121 0.01307 Eigenvalues --- 0.01586 0.01860 0.02280 0.02786 0.03433 Eigenvalues --- 0.03479 0.04288 0.04461 0.06790 0.07385 Eigenvalues --- 0.09582 0.10488 0.10943 0.11636 0.11691 Eigenvalues --- 0.13380 0.13585 0.15892 0.17151 0.18567 Eigenvalues --- 0.18897 0.23479 0.23621 0.27683 0.30335 Eigenvalues --- 0.32471 0.35782 0.40083 0.40262 0.40478 Eigenvalues --- 0.40532 0.40619 0.40864 0.52635 0.57770 Eigenvalues --- 0.60897 0.688331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01080 -0.11777 0.00672 0.01038 -0.11988 R6 R7 R8 R9 R10 1 0.00229 -0.01552 -0.11570 -0.17395 0.20308 R11 R12 R13 R14 R15 1 -0.03817 -0.01365 -0.11039 0.21759 -0.03962 R16 R17 R18 A1 A2 1 0.00041 0.21330 0.00052 0.02762 0.03561 A3 A4 A5 A6 A7 1 -0.03485 0.02766 0.02933 -0.02487 -0.08146 A8 A9 A10 A11 A12 1 0.11557 -0.22807 0.09245 0.03698 0.11274 A13 A14 A15 A16 A17 1 0.10153 0.02084 -0.07979 -0.20969 -0.00815 A18 A19 A20 A21 A22 1 0.04071 -0.03369 0.03873 -0.00667 -0.03274 A23 A24 A25 A26 D1 1 0.22614 0.12008 0.23834 0.11950 0.00993 D2 D3 D4 D5 D6 1 0.01782 0.17338 0.18127 0.06100 0.05999 D7 D8 D9 D10 D11 1 -0.09348 -0.09449 -0.01764 -0.00676 -0.19150 D12 D13 D14 D15 D16 1 -0.18062 -0.05244 -0.06048 0.11219 0.10414 D17 D18 D19 D20 D21 1 -0.00213 0.30865 0.18374 -0.30227 0.00851 D22 D23 D24 D25 D26 1 -0.11640 -0.19419 0.11660 -0.00831 -0.01944 D27 D28 D29 D30 D31 1 0.00923 -0.00296 0.03113 -0.00473 -0.00995 D32 D33 1 0.00355 -0.00167 RFO step: Lambda0=1.827253677D-05 Lambda=-3.33058756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.02298098 RMS(Int)= 0.00049656 Iteration 2 RMS(Cart)= 0.00046767 RMS(Int)= 0.00022829 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00022829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 0.00001 0.00000 0.00083 0.00083 2.03016 R2 2.59930 0.00053 0.00000 -0.00937 -0.00937 2.58993 R3 1.99739 0.00445 0.00000 0.01674 0.01666 2.01404 R4 2.02956 -0.00006 0.00000 0.00013 0.00013 2.02969 R5 2.59921 0.00087 0.00000 -0.00621 -0.00612 2.59309 R6 2.00259 0.00241 0.00000 -0.00253 -0.00251 2.00008 R7 2.02358 0.00003 0.00000 -0.00089 -0.00089 2.02269 R8 2.00964 0.00414 0.00000 0.01994 0.01988 2.02952 R9 2.62840 0.00017 0.00000 -0.01284 -0.01292 2.61549 R10 3.65332 0.01461 0.00000 0.08672 0.08654 3.73986 R11 3.09628 0.02195 0.00000 0.14403 0.14425 3.24054 R12 2.02355 0.00022 0.00000 0.00038 0.00038 2.02393 R13 2.01389 0.00268 0.00000 0.00313 0.00279 2.01669 R14 3.66508 0.01434 0.00000 0.12387 0.12368 3.78876 R15 3.12841 0.02120 0.00000 0.15507 0.15549 3.28390 R16 2.02923 0.00016 0.00000 -0.00025 -0.00025 2.02899 R17 2.59662 0.00837 0.00000 0.06102 0.06110 2.65772 R18 2.02923 0.00018 0.00000 0.00008 0.00008 2.02930 A1 2.10453 -0.00001 0.00000 0.00294 0.00291 2.10743 A2 2.00217 -0.00096 0.00000 -0.00804 -0.00803 1.99414 A3 2.15679 0.00055 0.00000 0.00291 0.00287 2.15966 A4 2.10560 -0.00027 0.00000 -0.00357 -0.00381 2.10178 A5 1.99916 -0.00090 0.00000 -0.00040 -0.00061 1.99855 A6 2.15640 0.00075 0.00000 -0.00256 -0.00262 2.15378 A7 2.04859 -0.00100 0.00000 -0.01590 -0.01565 2.03294 A8 2.09687 0.00004 0.00000 0.00785 0.00773 2.10459 A9 2.24000 -0.00228 0.00000 -0.02591 -0.02597 2.21403 A10 2.05708 -0.00031 0.00000 0.00190 0.00172 2.05880 A11 1.74199 0.00093 0.00000 0.00714 0.00732 1.74931 A12 2.09623 0.00006 0.00000 0.00111 0.00096 2.09719 A13 2.06006 -0.00084 0.00000 -0.01114 -0.01149 2.04857 A14 1.73590 0.00103 0.00000 0.00619 0.00653 1.74242 A15 2.04172 -0.00051 0.00000 0.00526 0.00570 2.04742 A16 2.24764 -0.00237 0.00000 -0.01982 -0.02000 2.22764 A17 2.07110 -0.00005 0.00000 0.00496 0.00482 2.07591 A18 2.12201 -0.00004 0.00000 -0.00160 -0.00135 2.12066 A19 2.07586 -0.00019 0.00000 -0.00487 -0.00500 2.07085 A20 2.12266 -0.00017 0.00000 -0.00117 -0.00101 2.12166 A21 2.07043 0.00005 0.00000 0.00617 0.00607 2.07650 A22 2.07570 -0.00014 0.00000 -0.00600 -0.00607 2.06963 A23 1.45145 -0.00356 0.00000 -0.01967 -0.01968 1.43177 A24 1.82543 -0.00301 0.00000 -0.01896 -0.01932 1.80611 A25 1.43763 -0.00343 0.00000 -0.03585 -0.03580 1.40183 A26 1.80616 -0.00304 0.00000 -0.03844 -0.03863 1.76754 D1 2.97902 -0.00123 0.00000 -0.00652 -0.00643 2.97259 D2 0.02089 0.00043 0.00000 0.00040 0.00045 0.02134 D3 -0.38591 -0.00369 0.00000 -0.01979 -0.01970 -0.40561 D4 2.93915 -0.00202 0.00000 -0.01288 -0.01282 2.92633 D5 -1.66529 -0.00128 0.00000 -0.00915 -0.00926 -1.67455 D6 -1.21523 -0.00359 0.00000 -0.02284 -0.02257 -1.23780 D7 1.68778 0.00095 0.00000 0.00223 0.00207 1.68985 D8 2.13784 -0.00136 0.00000 -0.01146 -0.01125 2.12659 D9 -0.02583 -0.00030 0.00000 -0.00337 -0.00339 -0.02922 D10 -2.98501 0.00148 0.00000 0.00667 0.00660 -2.97840 D11 -2.93108 0.00207 0.00000 0.03126 0.03124 -2.89983 D12 0.39293 0.00385 0.00000 0.04131 0.04123 0.43416 D13 1.66815 0.00121 0.00000 0.01713 0.01772 1.68586 D14 1.21527 0.00389 0.00000 0.04365 0.04293 1.25820 D15 -1.69677 -0.00097 0.00000 -0.01597 -0.01544 -1.71220 D16 -2.14964 0.00172 0.00000 0.01055 0.00977 -2.13987 D17 -0.00136 0.00003 0.00000 0.00410 0.00412 0.00275 D18 2.69583 -0.00328 0.00000 -0.00637 -0.00617 2.68966 D19 -2.55232 0.00252 0.00000 0.02734 0.02725 -2.52506 D20 -2.71155 0.00350 0.00000 0.02363 0.02350 -2.68805 D21 -0.01436 0.00019 0.00000 0.01315 0.01322 -0.00114 D22 1.02068 0.00599 0.00000 0.04686 0.04664 1.06732 D23 2.54565 -0.00247 0.00000 -0.02009 -0.02006 2.52559 D24 -1.04035 -0.00579 0.00000 -0.03057 -0.03034 -1.07068 D25 -0.00531 0.00002 0.00000 0.00314 0.00308 -0.00222 D26 0.50154 -0.00065 0.00000 -0.00421 -0.00386 0.49768 D27 -1.97433 0.00082 0.00000 0.00421 0.00431 -1.97002 D28 1.98297 -0.00040 0.00000 0.00428 0.00418 1.98715 D29 -0.49241 0.00099 0.00000 0.01849 0.01803 -0.47439 D30 0.00154 -0.00004 0.00000 0.00123 0.00128 0.00282 D31 2.95913 -0.00169 0.00000 -0.00446 -0.00434 2.95479 D32 -2.95715 0.00173 0.00000 0.01031 0.01024 -2.94691 D33 0.00044 0.00008 0.00000 0.00461 0.00462 0.00506 Item Value Threshold Converged? Maximum Force 0.021947 0.000450 NO RMS Force 0.004731 0.000300 NO Maximum Displacement 0.095130 0.001800 NO RMS Displacement 0.023063 0.001200 NO Predicted change in Energy=-1.138374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221014 -0.021066 0.026930 2 6 0 -0.208675 -0.024760 2.867752 3 6 0 1.763615 -0.016354 0.754366 4 1 0 2.159978 -0.843473 0.202605 5 1 0 1.768544 0.936363 0.258655 6 6 0 1.764709 -0.027772 2.138374 7 1 0 2.166198 -0.866850 2.669251 8 1 0 1.771498 0.915811 2.636861 9 1 0 -0.091320 -0.128700 3.930314 10 1 0 -0.107054 -0.118343 -1.036886 11 6 0 -0.912578 -0.959977 2.151626 12 1 0 -1.319954 -1.809729 2.666199 13 6 0 -0.919355 -0.956322 0.745240 14 1 0 -1.336313 -1.802015 0.231307 15 1 0 0.060612 0.931942 0.412111 16 1 0 0.040023 0.932172 2.490082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840852 0.000000 3 C 2.113749 2.890743 0.000000 4 H 2.525141 3.658390 1.070359 0.000000 5 H 2.220069 3.411823 1.073976 1.823233 0.000000 6 C 2.898506 2.103865 1.384055 2.137477 2.112561 7 H 3.660054 2.527555 2.133589 2.466765 3.036557 8 H 3.414614 2.204330 2.100662 3.028465 2.378297 9 H 3.907022 1.074064 3.679681 4.413056 4.251416 10 H 1.074315 3.907081 2.591985 2.683577 2.511713 11 C 2.423665 1.372206 3.163031 3.640447 3.790496 12 H 3.372347 2.112270 4.047184 4.371827 4.782898 13 C 1.370530 2.424444 2.842877 3.128814 3.323224 14 H 2.111265 3.373581 3.615485 3.625421 4.140000 15 H 1.065787 2.649144 1.979046 2.757413 1.714818 16 H 2.654039 1.058396 2.623582 3.588827 2.822600 6 7 8 9 10 6 C 0.000000 7 H 1.071016 0.000000 8 H 1.067185 1.826120 0.000000 9 H 2.581876 2.689151 2.496821 0.000000 10 H 3.687001 4.411733 4.253804 4.967236 0.000000 11 C 2.834970 3.123375 3.310333 2.128196 3.394676 12 H 3.601267 3.611410 4.121469 2.435855 4.247911 13 C 3.163420 3.637370 3.784680 3.393419 2.130261 14 H 4.049838 4.368717 4.778259 4.246487 2.440111 15 H 2.608636 3.572649 2.806583 3.677743 1.797443 16 H 2.004928 2.790914 1.737763 1.793591 3.683031 11 12 13 14 15 11 C 0.000000 12 H 1.073694 0.000000 13 C 1.406407 2.139828 0.000000 14 H 2.139207 2.434959 1.073862 0.000000 15 H 2.748157 3.808363 2.153334 3.075485 0.000000 16 H 2.145281 3.065710 2.744319 3.804227 2.078073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379859 1.420554 0.425294 2 6 0 -0.358740 -1.420215 0.429728 3 6 0 1.494355 0.697397 -0.232202 4 1 0 1.588574 1.245644 -1.146651 5 1 0 1.816355 1.198124 0.661673 6 6 0 1.496789 -0.686646 -0.237456 7 1 0 1.595919 -1.221072 -1.160298 8 1 0 1.821235 -1.180146 0.651406 9 1 0 -0.278984 -2.483057 0.296981 10 1 0 -0.309102 2.484084 0.290943 11 6 0 -1.338017 -0.710527 -0.218583 12 1 0 -2.004625 -1.230433 -0.880512 13 6 0 -1.348490 0.695841 -0.218833 14 1 0 -2.026651 1.204425 -0.878089 15 1 0 0.206265 1.040996 1.230462 16 1 0 0.194792 -1.036985 1.246392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750222 3.7259933 2.3422898 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 229.4461378635 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) = -231.573115736 A.U. after 14 cycles Convg = 0.5325D-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 6 0.007984761 -0.001750672 0.002939178 2 6 0.004901096 -0.008141002 -0.001842681 3 6 0.012047600 -0.001302694 0.002285449 4 1 -0.001354112 -0.000951119 -0.000602700 5 1 0.020228700 -0.004460562 0.000241657 6 6 0.010816957 -0.004166944 -0.006284154 7 1 -0.001924600 0.000004637 0.001250939 8 1 0.020558244 -0.000602910 0.003371077 9 1 -0.001639270 0.000666568 0.000304403 10 1 -0.002083687 0.000427901 -0.000088712 11 6 -0.001351735 0.002303712 -0.014664363 12 1 0.000294204 -0.000363719 -0.000427499 13 6 -0.001559188 0.001700976 0.015247866 14 1 0.000338187 -0.000203021 0.000312010 15 1 -0.035742169 0.006000938 -0.003410467 16 1 -0.031514989 0.010837911 0.001367996 ------------------------------------------------------------------- Cartesian Forces: Max 0.035742169 RMS 0.009435146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018234053 RMS 0.004247759 Search for a saddle point. Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.06841 -0.01120 -0.00267 0.00341 0.01137 Eigenvalues --- 0.01664 0.01864 0.02528 0.02790 0.03401 Eigenvalues --- 0.03478 0.04264 0.04444 0.06650 0.07477 Eigenvalues --- 0.09534 0.10476 0.10898 0.11608 0.11977 Eigenvalues --- 0.13280 0.13558 0.15812 0.18484 0.18808 Eigenvalues --- 0.18937 0.23387 0.23629 0.27580 0.30386 Eigenvalues --- 0.33274 0.35902 0.40086 0.40263 0.40477 Eigenvalues --- 0.40532 0.40618 0.40877 0.52645 0.57729 Eigenvalues --- 0.60916 0.688031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01053 -0.11680 0.00288 0.01030 -0.12007 R6 R7 R8 R9 R10 1 0.00349 -0.01494 -0.12063 -0.17485 0.22500 R11 R12 R13 R14 R15 1 -0.01528 -0.01354 -0.10927 0.23404 -0.01903 R16 R17 R18 A1 A2 1 0.00059 0.19630 0.00059 0.02702 0.03761 A3 A4 A5 A6 A7 1 -0.03584 0.02946 0.03227 -0.02582 -0.07991 A8 A9 A10 A11 A12 1 0.11520 -0.22863 0.09663 0.03266 0.11290 A13 A14 A15 A16 A17 1 0.10944 0.01763 -0.08178 -0.21162 -0.00952 A18 A19 A20 A21 A22 1 0.04261 -0.03437 0.04111 -0.00853 -0.03337 A23 A24 A25 A26 D1 1 0.21696 0.11179 0.22991 0.11521 0.01054 D2 D3 D4 D5 D6 1 0.01914 0.16868 0.17729 0.05668 0.05466 D7 D8 D9 D10 D11 1 -0.09172 -0.09374 -0.02065 -0.00902 -0.18995 D12 D13 D14 D15 D16 1 -0.17831 -0.05062 -0.05822 0.10987 0.10227 D17 D18 D19 D20 D21 1 -0.00215 0.31038 0.19019 -0.30431 0.00822 D22 D23 D24 D25 D26 1 -0.11197 -0.20142 0.11110 -0.00909 -0.02355 D27 D28 D29 D30 D31 1 0.00872 -0.00392 0.03184 -0.00562 -0.01161 D32 D33 1 0.00335 -0.00263 RFO step: Lambda0=3.843278263D-05 Lambda=-3.49565713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.02446684 RMS(Int)= 0.00047656 Iteration 2 RMS(Cart)= 0.00050988 RMS(Int)= 0.00025095 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00017 0.00000 -0.00160 -0.00160 2.02856 R2 2.58993 -0.00039 0.00000 0.00301 0.00310 2.59302 R3 2.01404 -0.00209 0.00000 -0.01887 -0.01872 1.99533 R4 2.02969 0.00006 0.00000 -0.00038 -0.00038 2.02931 R5 2.59309 -0.00130 0.00000 -0.00234 -0.00247 2.59062 R6 2.00008 0.00395 0.00000 0.01211 0.01199 2.01207 R7 2.02269 0.00054 0.00000 0.00324 0.00324 2.02592 R8 2.02952 -0.00322 0.00000 -0.01312 -0.01358 2.01594 R9 2.61549 -0.00112 0.00000 -0.00004 0.00001 2.61550 R10 3.73986 0.01337 0.00000 0.13382 0.13376 3.87362 R11 3.24054 0.01823 0.00000 0.14777 0.14805 3.38859 R12 2.02393 -0.00011 0.00000 0.00075 0.00075 2.02468 R13 2.01669 0.00135 0.00000 0.01650 0.01647 2.03316 R14 3.78876 0.01270 0.00000 0.07795 0.07799 3.86675 R15 3.28390 0.01766 0.00000 0.12644 0.12649 3.41038 R16 2.02899 -0.00003 0.00000 0.00090 0.00090 2.02989 R17 2.65772 -0.01581 0.00000 -0.06215 -0.06219 2.59553 R18 2.02930 -0.00012 0.00000 0.00028 0.00028 2.02959 A1 2.10743 -0.00081 0.00000 -0.00872 -0.00911 2.09833 A2 1.99414 -0.00004 0.00000 0.00774 0.00729 2.00142 A3 2.15966 0.00049 0.00000 -0.00796 -0.00807 2.15159 A4 2.10178 -0.00022 0.00000 0.00001 0.00004 2.10182 A5 1.99855 -0.00012 0.00000 0.00028 0.00034 1.99889 A6 2.15378 -0.00004 0.00000 -0.00464 -0.00489 2.14890 A7 2.03294 -0.00073 0.00000 0.01274 0.01309 2.04603 A8 2.10459 0.00012 0.00000 -0.01032 -0.01048 2.09411 A9 2.21403 -0.00110 0.00000 -0.00328 -0.00377 2.21026 A10 2.05880 0.00048 0.00000 0.00060 0.00036 2.05916 A11 1.74931 -0.00100 0.00000 -0.00768 -0.00749 1.74182 A12 2.09719 0.00018 0.00000 -0.00026 -0.00051 2.09668 A13 2.04857 0.00174 0.00000 0.01974 0.01979 2.06836 A14 1.74242 -0.00064 0.00000 -0.00363 -0.00350 1.73892 A15 2.04742 -0.00192 0.00000 -0.01778 -0.01760 2.02982 A16 2.22764 -0.00140 0.00000 -0.01531 -0.01549 2.21215 A17 2.07591 -0.00028 0.00000 -0.00426 -0.00420 2.07171 A18 2.12066 0.00131 0.00000 0.00541 0.00524 2.12591 A19 2.07085 -0.00114 0.00000 -0.00197 -0.00187 2.06898 A20 2.12166 0.00170 0.00000 0.00560 0.00566 2.12732 A21 2.07650 -0.00056 0.00000 -0.00659 -0.00662 2.06988 A22 2.06963 -0.00125 0.00000 -0.00030 -0.00035 2.06928 A23 1.43177 -0.00134 0.00000 -0.04979 -0.05000 1.38177 A24 1.80611 -0.00296 0.00000 -0.06673 -0.06642 1.73969 A25 1.40183 -0.00130 0.00000 -0.02775 -0.02792 1.37391 A26 1.76754 -0.00210 0.00000 -0.03683 -0.03689 1.73065 D1 2.97259 -0.00007 0.00000 0.00396 0.00385 2.97644 D2 0.02134 0.00069 0.00000 0.01190 0.01175 0.03309 D3 -0.40561 -0.00197 0.00000 -0.04255 -0.04248 -0.44809 D4 2.92633 -0.00121 0.00000 -0.03460 -0.03459 2.89174 D5 -1.67455 0.00000 0.00000 -0.02353 -0.02445 -1.69899 D6 -1.23780 -0.00309 0.00000 -0.04620 -0.04545 -1.28325 D7 1.68985 0.00189 0.00000 0.02213 0.02144 1.71129 D8 2.12659 -0.00121 0.00000 -0.00054 0.00043 2.12702 D9 -0.02922 -0.00109 0.00000 -0.00984 -0.00989 -0.03911 D10 -2.97840 -0.00029 0.00000 -0.00465 -0.00469 -2.98310 D11 -2.89983 0.00065 0.00000 0.00998 0.00987 -2.88997 D12 0.43416 0.00145 0.00000 0.01518 0.01506 0.44923 D13 1.68586 0.00012 0.00000 0.01143 0.01146 1.69732 D14 1.25820 0.00173 0.00000 0.01489 0.01476 1.27296 D15 -1.71220 -0.00154 0.00000 -0.00731 -0.00722 -1.71943 D16 -2.13987 0.00008 0.00000 -0.00386 -0.00392 -2.14379 D17 0.00275 -0.00020 0.00000 -0.00346 -0.00354 -0.00079 D18 2.68966 -0.00071 0.00000 -0.00391 -0.00397 2.68570 D19 -2.52506 0.00267 0.00000 0.02610 0.02592 -2.49914 D20 -2.68805 0.00032 0.00000 -0.01416 -0.01424 -2.70229 D21 -0.00114 -0.00019 0.00000 -0.01461 -0.01466 -0.01580 D22 1.06732 0.00319 0.00000 0.01540 0.01522 1.08254 D23 2.52559 -0.00314 0.00000 -0.03035 -0.03024 2.49535 D24 -1.07068 -0.00365 0.00000 -0.03080 -0.03067 -1.10135 D25 -0.00222 -0.00027 0.00000 -0.00079 -0.00078 -0.00300 D26 0.49768 -0.00090 0.00000 -0.04040 -0.04023 0.45745 D27 -1.97002 0.00167 0.00000 -0.00733 -0.00739 -1.97741 D28 1.98715 -0.00252 0.00000 -0.00688 -0.00679 1.98036 D29 -0.47439 -0.00018 0.00000 0.01763 0.01732 -0.45707 D30 0.00282 -0.00022 0.00000 -0.00256 -0.00266 0.00016 D31 2.95479 -0.00091 0.00000 -0.01114 -0.01121 2.94357 D32 -2.94691 0.00049 0.00000 0.00287 0.00278 -2.94413 D33 0.00506 -0.00021 0.00000 -0.00571 -0.00577 -0.00072 Item Value Threshold Converged? Maximum Force 0.018234 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.109152 0.001800 NO RMS Displacement 0.024602 0.001200 NO Predicted change in Energy=-1.022839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226666 -0.006564 0.036567 2 6 0 -0.213581 -0.019719 2.857343 3 6 0 1.771018 -0.024485 0.752287 4 1 0 2.148813 -0.870694 0.213266 5 1 0 1.788965 0.918930 0.254608 6 6 0 1.773451 -0.028703 2.136339 7 1 0 2.151667 -0.876704 2.670918 8 1 0 1.808181 0.914570 2.652663 9 1 0 -0.102040 -0.126673 3.920029 10 1 0 -0.122786 -0.111111 -1.026738 11 6 0 -0.902618 -0.958266 2.133658 12 1 0 -1.295202 -1.817622 2.644761 13 6 0 -0.909078 -0.951830 0.760193 14 1 0 -1.305755 -1.806391 0.244563 15 1 0 0.002851 0.954231 0.409505 16 1 0 0.011693 0.951959 2.484826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820837 0.000000 3 C 2.122103 2.893081 0.000000 4 H 2.533938 3.646396 1.072073 0.000000 5 H 2.228643 3.415476 1.066789 1.825911 0.000000 6 C 2.900000 2.113817 1.384061 2.132617 2.106931 7 H 3.654233 2.522613 2.133615 2.457661 3.032228 8 H 3.439920 2.236584 2.120055 3.042015 2.398136 9 H 3.887317 1.073863 3.681491 4.399999 4.254937 10 H 1.073470 3.886217 2.599794 2.697172 2.521433 11 C 2.400091 1.370898 3.150946 3.606495 3.781442 12 H 3.350280 2.108922 4.024737 4.320889 4.765882 13 C 1.372169 2.398039 2.836010 3.107477 3.321866 14 H 2.108808 3.348382 3.591588 3.579183 4.123683 15 H 1.055883 2.643356 2.049829 2.823829 1.793165 16 H 2.639991 1.064741 2.655251 3.612385 2.851956 6 7 8 9 10 6 C 0.000000 7 H 1.071414 0.000000 8 H 1.075900 1.824000 0.000000 9 H 2.590098 2.683658 2.517805 0.000000 10 H 3.688842 4.408166 4.280028 4.946834 0.000000 11 C 2.832920 3.102250 3.335462 2.126874 3.363615 12 H 3.588224 3.573083 4.134721 2.430895 4.215049 13 C 3.153079 3.608972 3.801104 3.364039 2.125602 14 H 4.027468 4.324961 4.785307 4.216566 2.426849 15 H 2.661416 3.617142 2.879678 3.674660 1.792633 16 H 2.046199 2.821015 1.804698 1.798941 3.671414 11 12 13 14 15 11 C 0.000000 12 H 1.074170 0.000000 13 C 1.373495 2.109570 0.000000 14 H 2.109624 2.400247 1.074011 0.000000 15 H 2.729509 3.790050 2.141884 3.059524 0.000000 16 H 2.146681 3.066615 2.728845 3.789847 2.075341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396802 -1.407689 0.436092 2 6 0 0.356549 1.412861 0.435163 3 6 0 -1.491277 -0.709726 -0.235715 4 1 0 -1.562713 -1.244416 -1.162184 5 1 0 -1.813627 -1.216072 0.646182 6 6 0 -1.508001 0.674230 -0.232744 7 1 0 -1.591514 1.213066 -1.155029 8 1 0 -1.857736 1.181657 0.649165 9 1 0 0.274378 2.475432 0.303361 10 1 0 0.345366 -2.470889 0.297176 11 6 0 1.324759 0.703898 -0.227635 12 1 0 1.972894 1.226255 -0.906536 13 6 0 1.344433 -0.669457 -0.227125 14 1 0 2.006583 -1.173756 -0.905902 15 1 0 -0.140951 -1.045537 1.269493 16 1 0 -0.172268 1.029558 1.276060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109845 3.7197959 2.3609347 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 229.9123151988 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) = -231.581219237 A.U. after 14 cycles Convg = 0.4370D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009822926 -0.008429199 -0.000813602 2 6 0.011688540 -0.000288589 -0.000492775 3 6 0.004328574 -0.004838260 0.002289228 4 1 -0.001623082 0.000986581 -0.000963874 5 1 0.018623026 0.000232467 -0.003144614 6 6 0.005353748 -0.000556383 0.002257956 7 1 -0.001113848 -0.000072732 0.000541633 8 1 0.016992560 -0.005044035 -0.001437167 9 1 -0.001591235 0.000786094 0.000384758 10 1 -0.001523357 0.000923610 -0.000733591 11 6 -0.003243941 -0.001615840 0.010070246 12 1 0.000119043 0.000077349 0.000461281 13 6 -0.002658930 -0.000659840 -0.010844970 14 1 0.000031238 -0.000050065 -0.000434564 15 1 -0.026773428 0.012418153 0.000076618 16 1 -0.028431834 0.006130689 0.002783436 ------------------------------------------------------------------- Cartesian Forces: Max 0.028431834 RMS 0.007954992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014117909 RMS 0.003498747 Search for a saddle point. Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.06859 -0.00853 -0.00057 0.00448 0.01180 Eigenvalues --- 0.01627 0.01868 0.02253 0.02783 0.03414 Eigenvalues --- 0.03481 0.04249 0.04438 0.06581 0.07420 Eigenvalues --- 0.09481 0.10454 0.10837 0.11534 0.12074 Eigenvalues --- 0.13184 0.13539 0.15775 0.18460 0.18779 Eigenvalues --- 0.19823 0.23436 0.24366 0.27449 0.30440 Eigenvalues --- 0.34248 0.36486 0.40101 0.40262 0.40477 Eigenvalues --- 0.40531 0.40620 0.40933 0.52754 0.57775 Eigenvalues --- 0.61010 0.688211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01052 -0.11671 0.00182 0.01030 -0.11924 R6 R7 R8 R9 R10 1 0.00346 -0.01493 -0.11908 -0.17493 0.19725 R11 R12 R13 R14 R15 1 -0.04466 -0.01362 -0.10797 0.21124 -0.04853 R16 R17 R18 A1 A2 1 0.00057 0.19302 0.00054 0.03074 0.04020 A3 A4 A5 A6 A7 1 -0.03405 0.03079 0.03373 -0.02457 -0.08065 A8 A9 A10 A11 A12 1 0.11349 -0.22442 0.09761 0.03185 0.11084 A13 A14 A15 A16 A17 1 0.10896 0.01536 -0.08191 -0.20596 -0.00981 A18 A19 A20 A21 A22 1 0.04337 -0.03456 0.04099 -0.00839 -0.03312 A23 A24 A25 A26 D1 1 0.22507 0.12725 0.23675 0.12778 0.01026 D2 D3 D4 D5 D6 1 0.01724 0.17739 0.18437 0.06354 0.06296 D7 D8 D9 D10 D11 1 -0.09457 -0.09515 -0.01882 -0.00884 -0.19362 D12 D13 D14 D15 D16 1 -0.18365 -0.05435 -0.06468 0.11134 0.10102 D17 D18 D19 D20 D21 1 -0.00173 0.31169 0.18542 -0.30461 0.00882 D22 D23 D24 D25 D26 1 -0.11746 -0.19506 0.11836 -0.00791 -0.01262 D27 D28 D29 D30 D31 1 0.00816 -0.00320 0.02361 -0.00490 -0.00918 D32 D33 1 0.00237 -0.00190 RFO step: Lambda0=6.058257012D-05 Lambda=-2.75549630D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.02509642 RMS(Int)= 0.00051822 Iteration 2 RMS(Cart)= 0.00062189 RMS(Int)= 0.00024187 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00049 0.00000 0.00136 0.00136 2.02993 R2 2.59302 0.00194 0.00000 -0.00491 -0.00501 2.58801 R3 1.99533 0.00634 0.00000 0.01921 0.01910 2.01442 R4 2.02931 0.00014 0.00000 0.00023 0.00023 2.02954 R5 2.59062 0.00339 0.00000 0.00084 0.00094 2.59156 R6 2.01207 -0.00072 0.00000 -0.00889 -0.00878 2.00329 R7 2.02592 -0.00087 0.00000 -0.00220 -0.00220 2.02372 R8 2.01594 0.00278 0.00000 0.00731 0.00723 2.02317 R9 2.61550 0.00280 0.00000 -0.00546 -0.00546 2.61004 R10 3.87362 0.00803 0.00000 0.08600 0.08603 3.95965 R11 3.38859 0.01412 0.00000 0.13330 0.13332 3.52191 R12 2.02468 -0.00007 0.00000 0.00010 0.00010 2.02478 R13 2.03316 -0.00327 0.00000 -0.02550 -0.02595 2.00721 R14 3.86675 0.00802 0.00000 0.13150 0.13146 3.99821 R15 3.41038 0.01365 0.00000 0.14920 0.14950 3.55989 R16 2.02989 0.00011 0.00000 -0.00037 -0.00037 2.02951 R17 2.59553 0.01177 0.00000 0.04418 0.04419 2.63972 R18 2.02959 0.00024 0.00000 0.00031 0.00031 2.02989 A1 2.09833 0.00033 0.00000 0.00236 0.00233 2.10065 A2 2.00142 -0.00076 0.00000 -0.00463 -0.00462 1.99681 A3 2.15159 0.00001 0.00000 -0.00238 -0.00251 2.14907 A4 2.10182 -0.00009 0.00000 -0.00438 -0.00470 2.09712 A5 1.99889 -0.00117 0.00000 -0.00199 -0.00229 1.99661 A6 2.14890 0.00091 0.00000 -0.00235 -0.00232 2.14658 A7 2.04603 -0.00180 0.00000 -0.01776 -0.01755 2.02848 A8 2.09411 0.00061 0.00000 0.00674 0.00655 2.10067 A9 2.21026 -0.00252 0.00000 -0.02654 -0.02662 2.18364 A10 2.05916 0.00043 0.00000 0.01214 0.01209 2.07125 A11 1.74182 0.00096 0.00000 0.00206 0.00216 1.74398 A12 2.09668 0.00073 0.00000 -0.00007 -0.00023 2.09645 A13 2.06836 -0.00093 0.00000 -0.00507 -0.00532 2.06304 A14 1.73892 0.00060 0.00000 0.00040 0.00071 1.73963 A15 2.02982 -0.00063 0.00000 0.00738 0.00777 2.03759 A16 2.21215 -0.00232 0.00000 -0.01925 -0.01955 2.19261 A17 2.07171 -0.00009 0.00000 0.00121 0.00109 2.07280 A18 2.12591 -0.00064 0.00000 -0.00320 -0.00298 2.12292 A19 2.06898 0.00049 0.00000 0.00028 0.00015 2.06913 A20 2.12732 -0.00096 0.00000 -0.00298 -0.00298 2.12434 A21 2.06988 0.00009 0.00000 0.00300 0.00297 2.07286 A22 2.06928 0.00064 0.00000 -0.00122 -0.00121 2.06807 A23 1.38177 -0.00406 0.00000 -0.02971 -0.02992 1.35185 A24 1.73969 -0.00398 0.00000 -0.03884 -0.03899 1.70070 A25 1.37391 -0.00373 0.00000 -0.04537 -0.04545 1.32846 A26 1.73065 -0.00463 0.00000 -0.06133 -0.06110 1.66955 D1 2.97644 -0.00072 0.00000 0.00342 0.00349 2.97993 D2 0.03309 0.00052 0.00000 0.01055 0.01060 0.04370 D3 -0.44809 -0.00266 0.00000 -0.01747 -0.01738 -0.46547 D4 2.89174 -0.00141 0.00000 -0.01034 -0.01026 2.88148 D5 -1.69899 -0.00144 0.00000 -0.01423 -0.01438 -1.71337 D6 -1.28325 -0.00215 0.00000 -0.02186 -0.02158 -1.30483 D7 1.71129 0.00024 0.00000 0.00459 0.00435 1.71563 D8 2.12702 -0.00047 0.00000 -0.00304 -0.00285 2.12417 D9 -0.03911 -0.00002 0.00000 -0.00899 -0.00897 -0.04808 D10 -2.98310 0.00136 0.00000 0.00105 0.00099 -2.98211 D11 -2.88997 0.00169 0.00000 0.02827 0.02830 -2.86167 D12 0.44923 0.00307 0.00000 0.03830 0.03827 0.48749 D13 1.69732 0.00118 0.00000 0.02361 0.02436 1.72168 D14 1.27296 0.00344 0.00000 0.04717 0.04630 1.31926 D15 -1.71943 -0.00030 0.00000 -0.01201 -0.01134 -1.73076 D16 -2.14379 0.00196 0.00000 0.01155 0.01061 -2.13318 D17 -0.00079 0.00015 0.00000 0.00177 0.00182 0.00102 D18 2.68570 -0.00204 0.00000 0.00908 0.00920 2.69489 D19 -2.49914 0.00230 0.00000 0.03153 0.03148 -2.46766 D20 -2.70229 0.00248 0.00000 0.00342 0.00346 -2.69883 D21 -0.01580 0.00029 0.00000 0.01073 0.01084 -0.00496 D22 1.08254 0.00463 0.00000 0.03318 0.03312 1.11566 D23 2.49535 -0.00201 0.00000 -0.03017 -0.03015 2.46520 D24 -1.10135 -0.00419 0.00000 -0.02286 -0.02276 -1.12411 D25 -0.00300 0.00015 0.00000 -0.00041 -0.00048 -0.00349 D26 0.45745 -0.00072 0.00000 -0.01602 -0.01567 0.44178 D27 -1.97741 -0.00018 0.00000 0.00002 -0.00005 -1.97746 D28 1.98036 0.00105 0.00000 0.01224 0.01243 1.99278 D29 -0.45707 0.00166 0.00000 0.03378 0.03343 -0.42364 D30 0.00016 0.00009 0.00000 0.00220 0.00227 0.00243 D31 2.94357 -0.00121 0.00000 -0.00447 -0.00437 2.93921 D32 -2.94413 0.00153 0.00000 0.01211 0.01211 -2.93202 D33 -0.00072 0.00023 0.00000 0.00544 0.00547 0.00476 Item Value Threshold Converged? Maximum Force 0.014118 0.000450 NO RMS Force 0.003499 0.000300 NO Maximum Displacement 0.104377 0.001800 NO RMS Displacement 0.025309 0.001200 NO Predicted change in Energy=-8.278060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230633 -0.001462 0.029439 2 6 0 -0.220310 -0.004202 2.865561 3 6 0 1.776729 -0.026710 0.754996 4 1 0 2.125761 -0.877610 0.206372 5 1 0 1.827336 0.915546 0.249220 6 6 0 1.777318 -0.038388 2.136118 7 1 0 2.128731 -0.900605 2.666335 8 1 0 1.832821 0.891764 2.645960 9 1 0 -0.107801 -0.109002 3.928484 10 1 0 -0.123912 -0.100632 -1.034827 11 6 0 -0.893989 -0.958215 2.146710 12 1 0 -1.263596 -1.826470 2.659487 13 6 0 -0.899473 -0.955006 0.749847 14 1 0 -1.277513 -1.819787 0.236925 15 1 0 -0.029014 0.976295 0.403165 16 1 0 -0.043541 0.975411 2.500996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836142 0.000000 3 C 2.134613 2.905711 0.000000 4 H 2.520225 3.652147 1.070907 0.000000 5 H 2.263723 3.447322 1.070615 1.818324 0.000000 6 C 2.910555 2.126917 1.381172 2.132985 2.114918 7 H 3.650791 2.522147 2.130918 2.460072 3.038369 8 H 3.449910 2.250850 2.102971 3.027885 2.396864 9 H 3.902462 1.073987 3.691782 4.408364 4.281523 10 H 1.074190 3.902770 2.611775 2.684269 2.547305 11 C 2.416248 1.371397 3.152349 3.590306 3.810125 12 H 3.363751 2.109875 4.013702 4.290204 4.783503 13 C 1.369518 2.416927 2.832634 3.074638 3.344410 14 H 2.108391 3.365078 3.579374 3.531417 4.137908 15 H 1.065988 2.657323 2.095355 2.849342 1.863712 16 H 2.664185 1.060093 2.714064 3.661264 2.928183 6 7 8 9 10 6 C 0.000000 7 H 1.071465 0.000000 8 H 1.062169 1.816746 0.000000 9 H 2.602160 2.687328 2.532274 0.000000 10 H 3.697761 4.406013 4.285072 4.963344 0.000000 11 C 2.825257 3.067600 3.332741 2.124612 3.383879 12 H 3.566274 3.516413 4.120289 2.428150 4.233834 13 C 3.150737 3.584119 3.804108 3.383224 2.125208 14 H 4.014014 4.283623 4.778089 4.233511 2.429741 15 H 2.701027 3.646993 2.916112 3.689438 1.799054 16 H 2.115763 2.874985 1.883811 1.793824 3.696805 11 12 13 14 15 11 C 0.000000 12 H 1.073973 0.000000 13 C 1.396877 2.130437 0.000000 14 H 2.129947 2.422611 1.074173 0.000000 15 H 2.744168 3.804034 2.146581 3.066669 0.000000 16 H 2.141890 3.060097 2.743293 3.802872 2.097882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388645 1.418547 0.443357 2 6 0 -0.375204 -1.417559 0.448180 3 6 0 1.501730 0.693465 -0.232892 4 1 0 1.553059 1.238677 -1.153191 5 1 0 1.856269 1.203133 0.639322 6 6 0 1.500704 -0.687693 -0.238872 7 1 0 1.552333 -1.221358 -1.166544 8 1 0 1.857561 -1.193683 0.624164 9 1 0 -0.301342 -2.480873 0.316441 10 1 0 -0.321851 2.482426 0.310742 11 6 0 -1.324511 -0.702837 -0.236450 12 1 0 -1.956420 -1.219293 -0.934577 13 6 0 -1.330902 0.694026 -0.236937 14 1 0 -1.971304 1.203272 -0.932927 15 1 0 0.121644 1.048911 1.303186 16 1 0 0.111011 -1.048910 1.315067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422665 3.7159254 2.3545658 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 229.1951195563 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) = -231.587943019 A.U. after 14 cycles Convg = 0.5019D-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 6 0.008515757 -0.000552353 0.001452106 2 6 0.006277020 -0.006281231 -0.000472369 3 6 0.005121436 -0.002555876 0.000415147 4 1 -0.001111982 -0.000395216 -0.000479833 5 1 0.014342528 -0.001298570 -0.000645850 6 6 0.004335534 -0.006478539 -0.004611126 7 1 -0.001504674 0.000244457 0.000737535 8 1 0.014757123 0.003954076 0.004762793 9 1 -0.001209560 0.000369806 0.000429822 10 1 -0.001396273 0.000433185 -0.000182983 11 6 -0.001888410 0.000687739 -0.007335872 12 1 0.000062574 -0.000200067 -0.000274972 13 6 -0.002486021 -0.000399131 0.007958623 14 1 0.000116325 -0.000086078 0.000249309 15 1 -0.023374412 0.004236751 -0.001691329 16 1 -0.020556965 0.008321049 -0.000311000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023374412 RMS 0.006337979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012058320 RMS 0.002731064 Search for a saddle point. Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.06914 -0.00702 0.00255 0.00890 0.01230 Eigenvalues --- 0.01627 0.01871 0.02227 0.02780 0.03425 Eigenvalues --- 0.03480 0.04220 0.04513 0.06477 0.07409 Eigenvalues --- 0.09409 0.10433 0.10777 0.11458 0.12107 Eigenvalues --- 0.13039 0.13508 0.15728 0.18429 0.18749 Eigenvalues --- 0.20174 0.23367 0.25045 0.27378 0.30467 Eigenvalues --- 0.34334 0.36720 0.40114 0.40261 0.40476 Eigenvalues --- 0.40531 0.40623 0.40954 0.52876 0.57822 Eigenvalues --- 0.61063 0.688271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01042 -0.11508 0.00067 0.01019 -0.11822 R6 R7 R8 R9 R10 1 0.00225 -0.01482 -0.11859 -0.17368 0.16075 R11 R12 R13 R14 R15 1 -0.09239 -0.01351 -0.10662 0.16994 -0.09575 R16 R17 R18 A1 A2 1 0.00051 0.19353 0.00049 0.03233 0.04162 A3 A4 A5 A6 A7 1 -0.03215 0.03451 0.03612 -0.02238 -0.07970 A8 A9 A10 A11 A12 1 0.11044 -0.21332 0.09607 0.02972 0.10825 A13 A14 A15 A16 A17 1 0.10932 0.01422 -0.08262 -0.19584 -0.00946 A18 A19 A20 A21 A22 1 0.04262 -0.03368 0.04097 -0.00851 -0.03250 A23 A24 A25 A26 D1 1 0.23477 0.14495 0.24671 0.14837 0.00847 D2 D3 D4 D5 D6 1 0.01271 0.18487 0.18911 0.06932 0.07163 D7 D8 D9 D10 D11 1 -0.09701 -0.09470 -0.01478 -0.00775 -0.20098 D12 D13 D14 D15 D16 1 -0.19395 -0.06355 -0.07413 0.11341 0.10283 D17 D18 D19 D20 D21 1 -0.00174 0.30810 0.17310 -0.30163 0.00821 D22 D23 D24 D25 D26 1 -0.12678 -0.18380 0.12603 -0.00896 -0.00133 D27 D28 D29 D30 D31 1 0.00893 -0.00418 0.01022 -0.00548 -0.00701 D32 D33 1 -0.00122 -0.00276 RFO step: Lambda0=5.072414959D-04 Lambda=-1.75927409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02308007 RMS(Int)= 0.00045645 Iteration 2 RMS(Cart)= 0.00040683 RMS(Int)= 0.00021889 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00000 0.00000 0.00047 0.00047 2.03039 R2 2.58801 0.00171 0.00000 -0.00295 -0.00281 2.58520 R3 2.01442 -0.00081 0.00000 -0.00827 -0.00820 2.00622 R4 2.02954 0.00026 0.00000 0.00169 0.00169 2.03123 R5 2.59156 0.00045 0.00000 -0.01004 -0.01010 2.58147 R6 2.00329 0.00440 0.00000 0.01950 0.01938 2.02267 R7 2.02372 0.00020 0.00000 -0.00052 -0.00052 2.02320 R8 2.02317 0.00011 0.00000 -0.01247 -0.01280 2.01036 R9 2.61004 0.00072 0.00000 -0.01407 -0.01414 2.59589 R10 3.95965 0.00663 0.00000 0.14061 0.14050 4.10015 R11 3.52191 0.01206 0.00000 0.15453 0.15485 3.67676 R12 2.02478 -0.00033 0.00000 -0.00246 -0.00246 2.02232 R13 2.00721 0.00616 0.00000 0.02818 0.02825 2.03546 R14 3.99821 0.00631 0.00000 0.07204 0.07183 4.07004 R15 3.55989 0.01171 0.00000 0.13040 0.13056 3.69044 R16 2.02951 0.00001 0.00000 0.00070 0.00070 2.03021 R17 2.63972 -0.00780 0.00000 -0.00045 -0.00038 2.63934 R18 2.02989 -0.00009 0.00000 0.00000 0.00000 2.02989 A1 2.10065 -0.00041 0.00000 -0.00405 -0.00425 2.09640 A2 1.99681 -0.00048 0.00000 0.00283 0.00265 1.99946 A3 2.14907 0.00051 0.00000 -0.00731 -0.00746 2.14161 A4 2.09712 -0.00023 0.00000 0.00659 0.00671 2.10382 A5 1.99661 -0.00012 0.00000 -0.00313 -0.00300 1.99360 A6 2.14658 -0.00005 0.00000 -0.00200 -0.00224 2.14434 A7 2.02848 -0.00033 0.00000 0.00017 0.00043 2.02892 A8 2.10067 0.00056 0.00000 0.01070 0.01035 2.11102 A9 2.18364 -0.00130 0.00000 -0.03647 -0.03655 2.14709 A10 2.07125 -0.00063 0.00000 -0.00134 -0.00152 2.06973 A11 1.74398 -0.00066 0.00000 0.00103 0.00115 1.74513 A12 2.09645 0.00036 0.00000 0.01906 0.01863 2.11508 A13 2.06304 0.00046 0.00000 0.02014 0.02015 2.08318 A14 1.73963 -0.00026 0.00000 0.00051 0.00043 1.74006 A15 2.03759 -0.00112 0.00000 -0.03044 -0.03033 2.00725 A16 2.19261 -0.00147 0.00000 -0.04581 -0.04565 2.14695 A17 2.07280 0.00000 0.00000 -0.00066 -0.00065 2.07216 A18 2.12292 0.00052 0.00000 0.00485 0.00476 2.12769 A19 2.06913 -0.00063 0.00000 -0.00600 -0.00597 2.06316 A20 2.12434 0.00057 0.00000 0.00410 0.00421 2.12855 A21 2.07286 -0.00001 0.00000 -0.00201 -0.00210 2.07076 A22 2.06807 -0.00066 0.00000 -0.00454 -0.00463 2.06344 A23 1.35185 -0.00274 0.00000 -0.03391 -0.03405 1.31780 A24 1.70070 -0.00279 0.00000 -0.04828 -0.04805 1.65264 A25 1.32846 -0.00261 0.00000 -0.00263 -0.00275 1.32570 A26 1.66955 -0.00167 0.00000 -0.00965 -0.00994 1.65961 D1 2.97993 -0.00021 0.00000 -0.00103 -0.00098 2.97895 D2 0.04370 0.00044 0.00000 0.01342 0.01340 0.05710 D3 -0.46547 -0.00187 0.00000 -0.03503 -0.03494 -0.50041 D4 2.88148 -0.00121 0.00000 -0.02058 -0.02056 2.86093 D5 -1.71337 -0.00055 0.00000 -0.01806 -0.01860 -1.73197 D6 -1.30483 -0.00183 0.00000 -0.03748 -0.03685 -1.34168 D7 1.71563 0.00101 0.00000 0.01508 0.01463 1.73026 D8 2.12417 -0.00026 0.00000 -0.00434 -0.00362 2.12055 D9 -0.04808 -0.00081 0.00000 -0.00909 -0.00911 -0.05719 D10 -2.98211 -0.00014 0.00000 0.00176 0.00173 -2.98037 D11 -2.86167 0.00073 0.00000 -0.01402 -0.01411 -2.87578 D12 0.48749 0.00139 0.00000 -0.00317 -0.00327 0.48423 D13 1.72168 0.00084 0.00000 -0.00066 -0.00071 1.72097 D14 1.31926 0.00056 0.00000 -0.00259 -0.00255 1.31671 D15 -1.73076 -0.00064 0.00000 0.00568 0.00567 -1.72509 D16 -2.13318 -0.00091 0.00000 0.00375 0.00384 -2.12935 D17 0.00102 -0.00015 0.00000 -0.00875 -0.00882 -0.00779 D18 2.69489 -0.00117 0.00000 0.00499 0.00517 2.70006 D19 -2.46766 0.00204 0.00000 0.04165 0.04177 -2.42590 D20 -2.69883 0.00095 0.00000 -0.03275 -0.03304 -2.73187 D21 -0.00496 -0.00007 0.00000 -0.01901 -0.01906 -0.02402 D22 1.11566 0.00314 0.00000 0.01765 0.01755 1.13321 D23 2.46520 -0.00234 0.00000 -0.05278 -0.05292 2.41228 D24 -1.12411 -0.00336 0.00000 -0.03904 -0.03894 -1.16305 D25 -0.00349 -0.00015 0.00000 -0.00239 -0.00233 -0.00582 D26 0.44178 -0.00090 0.00000 -0.02660 -0.02602 0.41576 D27 -1.97746 0.00041 0.00000 -0.00648 -0.00663 -1.98409 D28 1.99278 -0.00106 0.00000 -0.00658 -0.00641 1.98637 D29 -0.42364 0.00026 0.00000 0.01056 0.00989 -0.41375 D30 0.00243 -0.00022 0.00000 -0.00351 -0.00356 -0.00113 D31 2.93921 -0.00080 0.00000 -0.01764 -0.01760 2.92160 D32 -2.93202 0.00038 0.00000 0.00671 0.00662 -2.92539 D33 0.00476 -0.00021 0.00000 -0.00741 -0.00742 -0.00266 Item Value Threshold Converged? Maximum Force 0.012058 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.103843 0.001800 NO RMS Displacement 0.023085 0.001200 NO Predicted change in Energy=-5.756062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242270 0.007419 0.025425 2 6 0 -0.232741 -0.004089 2.868162 3 6 0 1.793665 -0.031441 0.756895 4 1 0 2.107701 -0.891329 0.201717 5 1 0 1.854743 0.902820 0.251741 6 6 0 1.797158 -0.037385 2.130565 7 1 0 2.106384 -0.901998 2.680180 8 1 0 1.883662 0.895243 2.662452 9 1 0 -0.117904 -0.107973 3.931830 10 1 0 -0.137480 -0.097202 -1.038761 11 6 0 -0.892697 -0.956699 2.144911 12 1 0 -1.247229 -1.835652 2.650838 13 6 0 -0.897142 -0.951837 0.748249 14 1 0 -1.252459 -1.827927 0.238285 15 1 0 -0.083966 0.991948 0.389751 16 1 0 -0.060514 0.987028 2.502548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842776 0.000000 3 C 2.163698 2.926520 0.000000 4 H 2.522139 3.657156 1.070630 0.000000 5 H 2.291380 3.467813 1.063839 1.812584 0.000000 6 C 2.931363 2.160011 1.373687 2.132161 2.101733 7 H 3.659364 2.512585 2.134172 2.478486 3.036118 8 H 3.501676 2.308739 2.120847 3.049139 2.410897 9 H 3.910088 1.074882 3.706773 4.413695 4.296056 10 H 1.074439 3.909193 2.637807 2.685193 2.575731 11 C 2.417603 1.366053 3.162156 3.575285 3.819729 12 H 3.361495 2.105003 4.011139 4.259752 4.783004 13 C 1.368029 2.415303 2.843878 3.054740 3.355464 14 H 2.105774 3.358937 3.574240 3.488442 4.136649 15 H 1.061646 2.675209 2.169704 2.895771 1.945657 16 H 2.669983 1.070350 2.742729 3.677390 2.956591 6 7 8 9 10 6 C 0.000000 7 H 1.070166 0.000000 8 H 1.077117 1.811076 0.000000 9 H 2.630019 2.672931 2.573719 0.000000 10 H 3.713627 4.417369 4.332314 4.970642 0.000000 11 C 2.842651 3.046965 3.377234 2.124552 3.383025 12 H 3.573897 3.481277 4.154564 2.429237 4.226925 13 C 3.163269 3.571556 3.848214 3.384451 2.121531 14 H 4.010851 4.254647 4.809106 4.229389 2.422692 15 H 2.761989 3.691982 3.007670 3.709084 1.797153 16 H 2.153772 2.880177 1.952899 1.801435 3.704369 11 12 13 14 15 11 C 0.000000 12 H 1.074343 0.000000 13 C 1.396678 2.126861 0.000000 14 H 2.126896 2.412571 1.074172 0.000000 15 H 2.744423 3.802765 2.137306 3.056144 0.000000 16 H 2.144413 3.065584 2.745307 3.804154 2.112932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415524 -1.418156 0.451061 2 6 0 0.377563 1.424366 0.451241 3 6 0 -1.508691 -0.705302 -0.235106 4 1 0 -1.524013 -1.256134 -1.153037 5 1 0 -1.860326 -1.218823 0.627682 6 6 0 -1.525859 0.668278 -0.235025 7 1 0 -1.547791 1.222237 -1.150396 8 1 0 -1.912955 1.191496 0.623218 9 1 0 0.289903 2.487759 0.321304 10 1 0 0.362037 -2.482353 0.313068 11 6 0 1.316392 0.715287 -0.242953 12 1 0 1.928221 1.231838 -0.959232 13 6 0 1.335072 -0.681265 -0.243868 14 1 0 1.958386 -1.180542 -0.962234 15 1 0 -0.054295 -1.063588 1.334601 16 1 0 -0.099178 1.048867 1.332925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183040 3.6711230 2.3380588 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 228.5592118163 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) = -231.592968040 A.U. after 14 cycles Convg = 0.4858D-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 6 0.000434924 -0.005259869 -0.000342031 2 6 0.003555467 0.003282822 -0.000415372 3 6 0.005655890 -0.003971843 0.004425402 4 1 -0.001549854 -0.000778403 0.000080009 5 1 0.011784784 0.003531015 -0.003906543 6 6 0.007845248 0.001885899 0.002394557 7 1 -0.000779282 -0.001883672 -0.000852919 8 1 0.009028705 -0.004133868 -0.002673402 9 1 -0.001318973 -0.000089768 -0.000364518 10 1 -0.000773688 0.000348252 -0.000012414 11 6 -0.000917937 -0.000112365 -0.001975617 12 1 -0.000036538 0.000041196 -0.000069778 13 6 0.000059602 0.000813748 0.001134352 14 1 -0.000024686 -0.000153331 0.000116630 15 1 -0.015226861 0.006231686 0.000712658 16 1 -0.017736800 0.000248501 0.001748987 ------------------------------------------------------------------- Cartesian Forces: Max 0.017736800 RMS 0.004717614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009659732 RMS 0.002218459 Search for a saddle point. Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.07235 -0.00807 0.00090 0.00919 0.01516 Eigenvalues --- 0.01674 0.01909 0.02464 0.02779 0.03421 Eigenvalues --- 0.03483 0.04206 0.04740 0.06464 0.07424 Eigenvalues --- 0.09344 0.10415 0.10749 0.11419 0.12084 Eigenvalues --- 0.12976 0.13471 0.15668 0.18493 0.18731 Eigenvalues --- 0.20212 0.23501 0.25080 0.27363 0.30501 Eigenvalues --- 0.34327 0.36690 0.40118 0.40266 0.40476 Eigenvalues --- 0.40531 0.40625 0.40956 0.52989 0.57888 Eigenvalues --- 0.61063 0.688021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01031 -0.11779 0.00372 0.00971 -0.11883 R6 R7 R8 R9 R10 1 -0.00146 -0.01458 -0.10742 -0.17752 0.21965 R11 R12 R13 R14 R15 1 -0.00889 -0.01260 -0.11130 0.22902 -0.01246 R16 R17 R18 A1 A2 1 0.00054 0.19204 0.00074 0.03357 0.04507 A3 A4 A5 A6 A7 1 -0.03737 0.03290 0.03691 -0.02567 -0.08499 A8 A9 A10 A11 A12 1 0.10583 -0.22199 0.09966 0.02717 0.10337 A13 A14 A15 A16 A17 1 0.10864 0.01023 -0.08565 -0.20473 -0.00978 A18 A19 A20 A21 A22 1 0.04350 -0.03476 0.04102 -0.00839 -0.03336 A23 A24 A25 A26 D1 1 0.21428 0.12562 0.23208 0.13048 0.01318 D2 D3 D4 D5 D6 1 0.02145 0.16991 0.17819 0.06094 0.05704 D7 D8 D9 D10 D11 1 -0.08688 -0.09078 -0.01787 -0.00771 -0.19216 D12 D13 D14 D15 D16 1 -0.18201 -0.05584 -0.05967 0.10866 0.10483 D17 D18 D19 D20 D21 1 -0.00373 0.31042 0.19495 -0.30922 0.00493 D22 D23 D24 D25 D26 1 -0.11055 -0.20691 0.10725 -0.00823 -0.01435 D27 D28 D29 D30 D31 1 0.00692 0.00015 0.02703 -0.00402 -0.00930 D32 D33 1 0.00314 -0.00213 RFO step: Lambda0=9.962004764D-05 Lambda=-1.83693101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.02363124 RMS(Int)= 0.00066409 Iteration 2 RMS(Cart)= 0.00057534 RMS(Int)= 0.00028671 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 -0.00010 0.00000 -0.00016 -0.00016 2.03024 R2 2.58520 -0.00094 0.00000 -0.00334 -0.00343 2.58177 R3 2.00622 0.00398 0.00000 0.01929 0.01920 2.02542 R4 2.03123 -0.00049 0.00000 -0.00209 -0.00209 2.02915 R5 2.58147 0.00066 0.00000 0.00536 0.00538 2.58684 R6 2.02267 -0.00305 0.00000 -0.02307 -0.02292 1.99975 R7 2.02320 0.00013 0.00000 0.00020 0.00020 2.02339 R8 2.01036 0.00483 0.00000 0.03586 0.03595 2.04631 R9 2.59589 -0.00027 0.00000 0.00276 0.00283 2.59873 R10 4.10015 0.00680 0.00000 0.02926 0.02918 4.12933 R11 3.67676 0.00966 0.00000 0.10797 0.10818 3.78494 R12 2.02232 0.00086 0.00000 0.00316 0.00316 2.02548 R13 2.03546 -0.00420 0.00000 -0.01670 -0.01698 2.01848 R14 4.07004 0.00706 0.00000 0.13666 0.13638 4.20642 R15 3.69044 0.00911 0.00000 0.14147 0.14177 3.83222 R16 2.03021 -0.00005 0.00000 0.00003 0.00003 2.03025 R17 2.63934 -0.00194 0.00000 -0.03775 -0.03782 2.60151 R18 2.02989 0.00008 0.00000 0.00086 0.00086 2.03075 A1 2.09640 -0.00004 0.00000 0.00704 0.00715 2.10355 A2 1.99946 0.00010 0.00000 -0.00546 -0.00533 1.99413 A3 2.14161 -0.00028 0.00000 0.00075 0.00048 2.14209 A4 2.10382 -0.00073 0.00000 -0.01411 -0.01468 2.08914 A5 1.99360 0.00019 0.00000 0.01492 0.01403 2.00764 A6 2.14434 0.00033 0.00000 -0.01869 -0.01931 2.12503 A7 2.02892 -0.00053 0.00000 -0.02065 -0.02049 2.00843 A8 2.11102 -0.00077 0.00000 -0.00006 -0.00036 2.11066 A9 2.14709 -0.00070 0.00000 -0.01636 -0.01652 2.13057 A10 2.06973 0.00124 0.00000 0.01982 0.02001 2.08974 A11 1.74513 0.00010 0.00000 -0.00791 -0.00774 1.73739 A12 2.11508 -0.00070 0.00000 -0.01780 -0.01791 2.09716 A13 2.08318 -0.00055 0.00000 -0.01294 -0.01308 2.07010 A14 1.74006 -0.00040 0.00000 -0.00649 -0.00660 1.73347 A15 2.00725 0.00113 0.00000 0.03339 0.03365 2.04091 A16 2.14695 -0.00037 0.00000 -0.00145 -0.00188 2.14507 A17 2.07216 -0.00012 0.00000 -0.00321 -0.00309 2.06907 A18 2.12769 0.00047 0.00000 0.00050 0.00028 2.12796 A19 2.06316 -0.00035 0.00000 0.00139 0.00145 2.06461 A20 2.12855 0.00022 0.00000 0.00186 0.00154 2.13009 A21 2.07076 0.00001 0.00000 -0.00150 -0.00136 2.06940 A22 2.06344 -0.00021 0.00000 -0.00056 -0.00039 2.06306 A23 1.31780 0.00052 0.00000 -0.00269 -0.00239 1.31541 A24 1.65264 0.00071 0.00000 -0.00681 -0.00700 1.64564 A25 1.32570 0.00055 0.00000 -0.05399 -0.05406 1.27164 A26 1.65961 -0.00061 0.00000 -0.06526 -0.06510 1.59451 D1 2.97895 0.00074 0.00000 0.00316 0.00316 2.98211 D2 0.05710 0.00066 0.00000 0.00428 0.00433 0.06143 D3 -0.50041 -0.00001 0.00000 0.01053 0.01059 -0.48982 D4 2.86093 -0.00009 0.00000 0.01165 0.01176 2.87269 D5 -1.73197 -0.00020 0.00000 0.00316 0.00338 -1.72859 D6 -1.34168 0.00009 0.00000 0.01320 0.01300 -1.32867 D7 1.73026 0.00054 0.00000 -0.00599 -0.00578 1.72448 D8 2.12055 0.00083 0.00000 0.00404 0.00385 2.12439 D9 -0.05719 -0.00012 0.00000 -0.01665 -0.01624 -0.07342 D10 -2.98037 -0.00006 0.00000 -0.00972 -0.00927 -2.98964 D11 -2.87578 0.00065 0.00000 0.04851 0.04833 -2.82745 D12 0.48423 0.00071 0.00000 0.05543 0.05529 0.53952 D13 1.72097 0.00000 0.00000 0.03013 0.03119 1.75216 D14 1.31671 0.00187 0.00000 0.04966 0.04926 1.36597 D15 -1.72509 -0.00089 0.00000 -0.03576 -0.03510 -1.76018 D16 -2.12935 0.00099 0.00000 -0.01623 -0.01703 -2.14638 D17 -0.00779 0.00025 0.00000 0.01962 0.01969 0.01190 D18 2.70006 0.00020 0.00000 0.03474 0.03483 2.73489 D19 -2.42590 0.00191 0.00000 0.04579 0.04569 -2.38021 D20 -2.73187 0.00053 0.00000 0.02677 0.02671 -2.70517 D21 -0.02402 0.00048 0.00000 0.04188 0.04185 0.01783 D22 1.13321 0.00219 0.00000 0.05294 0.05270 1.18591 D23 2.41228 -0.00143 0.00000 -0.01379 -0.01348 2.39880 D24 -1.16305 -0.00148 0.00000 0.00132 0.00166 -1.16139 D25 -0.00582 0.00023 0.00000 0.01238 0.01251 0.00669 D26 0.41576 -0.00054 0.00000 -0.02170 -0.02133 0.39443 D27 -1.98409 0.00122 0.00000 0.00340 0.00323 -1.98086 D28 1.98637 -0.00021 0.00000 0.01345 0.01334 1.99971 D29 -0.41375 0.00168 0.00000 0.04959 0.04949 -0.36426 D30 -0.00113 0.00013 0.00000 0.00459 0.00469 0.00356 D31 2.92160 0.00024 0.00000 0.00337 0.00341 2.92501 D32 -2.92539 0.00016 0.00000 0.01204 0.01219 -2.91321 D33 -0.00266 0.00026 0.00000 0.01081 0.01090 0.00824 Item Value Threshold Converged? Maximum Force 0.009660 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.130714 0.001800 NO RMS Displacement 0.023603 0.001200 NO Predicted change in Energy=-4.881441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248833 0.010025 0.035704 2 6 0 -0.234268 0.006925 2.861077 3 6 0 1.804012 -0.032710 0.759835 4 1 0 2.089063 -0.902278 0.203895 5 1 0 1.905831 0.905380 0.228602 6 6 0 1.804537 -0.041322 2.134994 7 1 0 2.103044 -0.922109 2.667863 8 1 0 1.889845 0.889317 2.652237 9 1 0 -0.131072 -0.104814 3.924027 10 1 0 -0.145497 -0.087476 -1.029216 11 6 0 -0.885328 -0.955926 2.137944 12 1 0 -1.220840 -1.840894 2.646388 13 6 0 -0.893057 -0.951749 0.761310 14 1 0 -1.241922 -1.831769 0.252698 15 1 0 -0.086919 1.003204 0.404684 16 1 0 -0.129684 0.997124 2.502745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825412 0.000000 3 C 2.177238 2.927691 0.000000 4 H 2.515222 3.644878 1.070734 0.000000 5 H 2.341248 3.509583 1.082861 1.817089 0.000000 6 C 2.937003 2.164776 1.375186 2.133388 2.130923 7 H 3.650816 2.522591 2.126269 2.464087 3.054276 8 H 3.491897 2.309565 2.106819 3.040375 2.423741 9 H 3.891801 1.073778 3.709698 4.405035 4.338851 10 H 1.074356 3.892451 2.646562 2.679128 2.603040 11 C 2.399501 1.368898 3.159757 3.548300 3.860132 12 H 3.344603 2.105671 3.997291 4.219269 4.812876 13 C 1.366214 2.400433 2.849354 3.034172 3.400953 14 H 2.103692 3.346611 3.573726 3.458583 4.171440 15 H 1.071805 2.654835 2.185148 2.899324 2.002905 16 H 2.659859 1.058221 2.799549 3.716891 3.053435 6 7 8 9 10 6 C 0.000000 7 H 1.071840 0.000000 8 H 1.068132 1.823996 0.000000 9 H 2.636523 2.690203 2.586475 0.000000 10 H 3.717121 4.406920 4.318546 4.953295 0.000000 11 C 2.841107 3.035182 3.372093 2.117401 3.366373 12 H 3.557090 3.448598 4.138894 2.415353 4.211995 13 C 3.161155 3.551400 3.835320 3.361651 2.124100 14 H 4.003705 4.224843 4.792709 4.206545 2.426522 15 H 2.768143 3.691171 2.995340 3.689909 1.802522 16 H 2.225943 2.948863 2.027923 1.798419 3.694774 11 12 13 14 15 11 C 0.000000 12 H 1.074360 0.000000 13 C 1.376662 2.109867 0.000000 14 H 2.109126 2.393800 1.074629 0.000000 15 H 2.734929 3.794720 2.144500 3.064996 0.000000 16 H 2.125672 3.043944 2.722763 3.781854 2.098505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408530 1.414266 0.454541 2 6 0 -0.396831 -1.411118 0.459331 3 6 0 1.524873 0.686349 -0.232813 4 1 0 1.520150 1.238288 -1.150317 5 1 0 1.918693 1.221165 0.622444 6 6 0 1.522092 -0.688833 -0.235141 7 1 0 1.526143 -1.225760 -1.162790 8 1 0 1.897470 -1.202483 0.622857 9 1 0 -0.334751 -2.474689 0.325311 10 1 0 -0.340955 2.478602 0.324687 11 6 0 -1.318970 -0.690711 -0.250990 12 1 0 -1.917630 -1.202112 -0.981966 13 6 0 -1.324426 0.685940 -0.250594 14 1 0 -1.933777 1.191629 -0.977091 15 1 0 0.059374 1.048993 1.346958 16 1 0 0.016041 -1.048997 1.363896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446000 3.6532345 2.3468943 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 228.7139287059 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) = -231.595878183 A.U. after 14 cycles Convg = 0.4704D-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 6 0.006700993 0.005458547 -0.000560640 2 6 0.000569162 -0.007426070 0.002544154 3 6 0.004209301 0.004713809 -0.005660501 4 1 -0.000254354 -0.001049416 0.000769295 5 1 0.007242808 -0.007434065 0.004722013 6 6 0.001247233 -0.001685610 -0.003473786 7 1 -0.001480299 0.001028471 0.000851677 8 1 0.010359277 0.000396807 0.003023972 9 1 -0.000051187 0.001001464 0.000488035 10 1 -0.001252183 -0.000077774 0.000028519 11 6 -0.000019405 -0.001470838 0.014711255 12 1 -0.000143027 -0.000054109 0.000264657 13 6 -0.001441584 -0.001856308 -0.014075051 14 1 -0.000183404 0.000308268 -0.000486545 15 1 -0.015590531 -0.000843537 -0.001824361 16 1 -0.009912801 0.008990361 -0.001322693 ------------------------------------------------------------------- Cartesian Forces: Max 0.015590531 RMS 0.005266259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015570809 RMS 0.002764045 Search for a saddle point. Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.07301 -0.01298 -0.00069 0.00942 0.01606 Eigenvalues --- 0.01786 0.02219 0.02441 0.02817 0.03446 Eigenvalues --- 0.03509 0.04332 0.04834 0.06842 0.07409 Eigenvalues --- 0.09279 0.10383 0.10679 0.11337 0.12130 Eigenvalues --- 0.12877 0.13459 0.15641 0.18435 0.19101 Eigenvalues --- 0.20650 0.24572 0.25220 0.27234 0.30563 Eigenvalues --- 0.34566 0.37351 0.40123 0.40268 0.40476 Eigenvalues --- 0.40532 0.40625 0.41015 0.53253 0.58043 Eigenvalues --- 0.61100 0.688221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01012 -0.11586 0.00095 0.00989 -0.11918 R6 R7 R8 R9 R10 1 0.00308 -0.01418 -0.11556 -0.17711 0.24480 R11 R12 R13 R14 R15 1 0.02948 -0.01304 -0.10644 0.25247 0.02493 R16 R17 R18 A1 A2 1 0.00061 0.20496 0.00061 0.03204 0.04333 A3 A4 A5 A6 A7 1 -0.03675 0.03672 0.04024 -0.02661 -0.08077 A8 A9 A10 A11 A12 1 0.10158 -0.22422 0.09766 0.02407 0.09908 A13 A14 A15 A16 A17 1 0.11180 0.01052 -0.08522 -0.20891 -0.00825 A18 A19 A20 A21 A22 1 0.04096 -0.03400 0.04013 -0.00799 -0.03297 A23 A24 A25 A26 D1 1 0.20496 0.11321 0.21825 0.11972 0.01194 D2 D3 D4 D5 D6 1 0.02068 0.16291 0.17165 0.05549 0.04942 D7 D8 D9 D10 D11 1 -0.08605 -0.09213 -0.02331 -0.01204 -0.18486 D12 D13 D14 D15 D16 1 -0.17359 -0.05257 -0.05256 0.10210 0.10211 D17 D18 D19 D20 D21 1 -0.00095 0.31202 0.20424 -0.30351 0.00946 D22 D23 D24 D25 D26 1 -0.09832 -0.21380 0.09918 -0.00861 -0.02386 D27 D28 D29 D30 D31 1 0.00017 0.00331 0.03063 -0.00572 -0.01144 D32 D33 1 0.00236 -0.00336 RFO step: Lambda0=2.502588880D-04 Lambda=-2.37904609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.02563978 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00054041 RMS(Int)= 0.00019656 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00014 0.00000 -0.00111 -0.00111 2.02913 R2 2.58177 0.00269 0.00000 0.00638 0.00645 2.58822 R3 2.02542 -0.00362 0.00000 -0.01371 -0.01356 2.01186 R4 2.02915 0.00037 0.00000 0.00030 0.00030 2.02944 R5 2.58684 0.00117 0.00000 0.00021 0.00007 2.58691 R6 1.99975 0.00752 0.00000 0.01869 0.01858 2.01833 R7 2.02339 0.00039 0.00000 0.00224 0.00224 2.02564 R8 2.04631 -0.00739 0.00000 -0.02087 -0.02117 2.02514 R9 2.59873 0.00151 0.00000 0.00580 0.00586 2.60459 R10 4.12933 0.00431 0.00000 0.11406 0.11401 4.24334 R11 3.78494 0.00684 0.00000 0.15646 0.15664 3.94158 R12 2.02548 -0.00083 0.00000 -0.00057 -0.00057 2.02492 R13 2.01848 0.00243 0.00000 0.01420 0.01421 2.03268 R14 4.20642 0.00378 0.00000 0.06442 0.06447 4.27089 R15 3.83222 0.00679 0.00000 0.13454 0.13454 3.96676 R16 2.03025 0.00021 0.00000 -0.00005 -0.00005 2.03020 R17 2.60151 0.01557 0.00000 0.04466 0.04460 2.64611 R18 2.03075 0.00004 0.00000 -0.00069 -0.00069 2.03007 A1 2.10355 -0.00057 0.00000 -0.00803 -0.00842 2.09513 A2 1.99413 -0.00029 0.00000 -0.00168 -0.00211 1.99202 A3 2.14209 0.00066 0.00000 -0.00193 -0.00192 2.14017 A4 2.08914 0.00107 0.00000 0.00314 0.00305 2.09220 A5 2.00764 -0.00106 0.00000 -0.00875 -0.00878 1.99885 A6 2.12503 0.00003 0.00000 -0.00255 -0.00270 2.12233 A7 2.00843 0.00080 0.00000 0.03199 0.03206 2.04049 A8 2.11066 -0.00015 0.00000 -0.02044 -0.02055 2.09011 A9 2.13057 -0.00124 0.00000 0.00304 0.00259 2.13316 A10 2.08974 -0.00118 0.00000 -0.01866 -0.01897 2.07076 A11 1.73739 0.00060 0.00000 -0.00576 -0.00559 1.73180 A12 2.09716 0.00014 0.00000 -0.00853 -0.00870 2.08846 A13 2.07010 0.00150 0.00000 0.00399 0.00385 2.07395 A14 1.73347 0.00133 0.00000 0.00197 0.00216 1.73563 A15 2.04091 -0.00199 0.00000 -0.00443 -0.00441 2.03650 A16 2.14507 -0.00178 0.00000 -0.00989 -0.01002 2.13505 A17 2.06907 0.00045 0.00000 0.00800 0.00803 2.07710 A18 2.12796 -0.00143 0.00000 -0.00892 -0.00900 2.11896 A19 2.06461 0.00089 0.00000 0.00152 0.00157 2.06619 A20 2.13009 -0.00060 0.00000 -0.00678 -0.00664 2.12345 A21 2.06940 -0.00007 0.00000 0.00386 0.00381 2.07320 A22 2.06306 0.00059 0.00000 0.00283 0.00274 2.06580 A23 1.31541 -0.00090 0.00000 -0.05060 -0.05046 1.26495 A24 1.64564 -0.00250 0.00000 -0.06097 -0.06078 1.58486 A25 1.27164 -0.00048 0.00000 -0.03248 -0.03246 1.23918 A26 1.59451 -0.00078 0.00000 -0.03419 -0.03444 1.56007 D1 2.98211 -0.00078 0.00000 0.00218 0.00212 2.98423 D2 0.06143 -0.00047 0.00000 0.00227 0.00218 0.06362 D3 -0.48982 -0.00159 0.00000 -0.04119 -0.04121 -0.53103 D4 2.87269 -0.00128 0.00000 -0.04111 -0.04115 2.83154 D5 -1.72859 -0.00065 0.00000 -0.02603 -0.02665 -1.75524 D6 -1.32867 -0.00268 0.00000 -0.04400 -0.04340 -1.37207 D7 1.72448 0.00018 0.00000 0.01598 0.01546 1.73994 D8 2.12439 -0.00184 0.00000 -0.00200 -0.00129 2.12311 D9 -0.07342 -0.00020 0.00000 -0.00426 -0.00433 -0.07775 D10 -2.98964 0.00015 0.00000 -0.00767 -0.00772 -2.99736 D11 -2.82745 -0.00010 0.00000 0.02233 0.02227 -2.80518 D12 0.53952 0.00025 0.00000 0.01892 0.01887 0.55839 D13 1.75216 0.00059 0.00000 0.01472 0.01475 1.76691 D14 1.36597 0.00016 0.00000 0.01905 0.01889 1.38485 D15 -1.76018 0.00092 0.00000 -0.00832 -0.00814 -1.76833 D16 -2.14638 0.00049 0.00000 -0.00399 -0.00401 -2.15038 D17 0.01190 -0.00040 0.00000 0.00447 0.00438 0.01628 D18 2.73489 -0.00181 0.00000 -0.02031 -0.02042 2.71448 D19 -2.38021 0.00067 0.00000 0.02411 0.02389 -2.35632 D20 -2.70517 0.00083 0.00000 0.01617 0.01614 -2.68902 D21 0.01783 -0.00058 0.00000 -0.00861 -0.00865 0.00917 D22 1.18591 0.00190 0.00000 0.03581 0.03565 1.22157 D23 2.39880 -0.00171 0.00000 -0.01519 -0.01504 2.38376 D24 -1.16139 -0.00312 0.00000 -0.03997 -0.03983 -1.20122 D25 0.00669 -0.00064 0.00000 0.00445 0.00447 0.01117 D26 0.39443 -0.00229 0.00000 -0.05399 -0.05408 0.34035 D27 -1.98086 -0.00161 0.00000 -0.02025 -0.02033 -2.00119 D28 1.99971 0.00014 0.00000 -0.00067 -0.00065 1.99906 D29 -0.36426 0.00007 0.00000 0.01869 0.01858 -0.34568 D30 0.00356 -0.00042 0.00000 -0.00134 -0.00144 0.00212 D31 2.92501 -0.00081 0.00000 -0.00129 -0.00137 2.92364 D32 -2.91321 -0.00002 0.00000 -0.00555 -0.00562 -2.91883 D33 0.00824 -0.00040 0.00000 -0.00551 -0.00555 0.00269 Item Value Threshold Converged? Maximum Force 0.015571 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.105853 0.001800 NO RMS Displacement 0.025774 0.001200 NO Predicted change in Energy=-5.449005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251855 0.028751 0.031951 2 6 0 -0.233547 0.010297 2.864467 3 6 0 1.799189 -0.044720 0.755703 4 1 0 2.067488 -0.937022 0.225772 5 1 0 1.932352 0.884758 0.239185 6 6 0 1.801303 -0.040922 2.133985 7 1 0 2.085863 -0.926315 2.666246 8 1 0 1.927753 0.894428 2.649885 9 1 0 -0.126901 -0.090560 3.928322 10 1 0 -0.150110 -0.062784 -1.033061 11 6 0 -0.872810 -0.965222 2.147746 12 1 0 -1.196548 -1.855934 2.653733 13 6 0 -0.882181 -0.954346 0.747556 14 1 0 -1.215183 -1.836373 0.232594 15 1 0 -0.142934 1.023347 0.395757 16 1 0 -0.162966 1.013545 2.504948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832635 0.000000 3 C 2.176234 2.929493 0.000000 4 H 2.519848 3.626966 1.071920 0.000000 5 H 2.355091 3.513959 1.071659 1.826834 0.000000 6 C 2.939193 2.162601 1.378289 2.124882 2.112895 7 H 3.649189 2.509223 2.123574 2.440566 3.032190 8 H 3.514779 2.344985 2.118125 3.041391 2.410724 9 H 3.900199 1.073934 3.711797 4.386424 4.336070 10 H 1.073769 3.899105 2.645707 2.695680 2.617841 11 C 2.418709 1.368935 3.150347 3.512852 3.864449 12 H 3.364256 2.110592 3.982142 4.170530 4.809517 13 C 1.369628 2.415072 2.831471 2.995514 3.400345 14 H 2.108778 3.361630 3.545434 3.403646 4.160718 15 H 1.064631 2.670020 2.245478 2.959376 2.085794 16 H 2.663350 1.068055 2.833696 3.738218 3.088791 6 7 8 9 10 6 C 0.000000 7 H 1.071539 0.000000 8 H 1.075650 1.827669 0.000000 9 H 2.634403 2.680979 2.612701 0.000000 10 H 3.720036 4.407962 4.335650 4.961515 0.000000 11 C 2.829382 3.004014 3.399058 2.119402 3.384409 12 H 3.542812 3.411534 4.162423 2.425957 4.231178 13 C 3.155569 3.534323 3.864266 3.381397 2.121652 14 H 3.992257 4.200925 4.814418 4.229731 2.425259 15 H 2.816765 3.731466 3.063570 3.704060 1.794784 16 H 2.260059 2.974274 2.099119 1.801761 3.698128 11 12 13 14 15 11 C 0.000000 12 H 1.074336 0.000000 13 C 1.400263 2.131947 0.000000 14 H 2.131650 2.421289 1.074266 0.000000 15 H 2.748925 3.807731 2.140448 3.058486 0.000000 16 H 2.132367 3.053578 2.734646 3.793782 2.109309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424912 -1.413114 0.469725 2 6 0 0.379482 1.419154 0.465935 3 6 0 -1.506892 -0.707501 -0.241778 4 1 0 -1.473863 -1.230651 -1.176784 5 1 0 -1.920088 -1.234768 0.594709 6 6 0 -1.526579 0.670592 -0.229355 7 1 0 -1.523862 1.209311 -1.155621 8 1 0 -1.947603 1.175646 0.621928 9 1 0 0.297353 2.482969 0.343919 10 1 0 0.369955 -2.478015 0.343449 11 6 0 1.302196 0.718420 -0.263141 12 1 0 1.884140 1.236507 -1.002820 13 6 0 1.324406 -0.681663 -0.259502 14 1 0 1.924613 -1.184432 -0.995044 15 1 0 0.003666 -1.060589 1.381710 16 1 0 0.000540 1.048686 1.393242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4876684 3.6652298 2.3513383 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 228.2031322908 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) = -231.599285579 A.U. after 14 cycles Convg = 0.4719D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004900461 -0.003083262 -0.000478915 2 6 0.002528596 0.000095888 0.000203108 3 6 0.000850817 -0.000286512 0.001974999 4 1 -0.000644704 0.001605561 -0.001247485 5 1 0.006934256 -0.001801348 -0.002236974 6 6 0.000498473 0.001652020 -0.000483309 7 1 -0.001165867 0.001109158 0.001562316 8 1 0.007284931 -0.003961647 0.000133547 9 1 -0.000066168 0.000313037 0.000420869 10 1 -0.000810137 -0.000232538 -0.000641233 11 6 -0.001411315 -0.000941670 -0.008669117 12 1 0.000298758 -0.000093930 -0.000266682 13 6 -0.001186407 0.000171564 0.007674500 14 1 0.000106725 -0.000081623 0.000191982 15 1 -0.010012600 0.003876235 0.001633412 16 1 -0.008105818 0.001659067 0.000228981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010012600 RMS 0.003257219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007739472 RMS 0.001596208 Search for a saddle point. Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.07552 -0.00076 0.00033 0.00927 0.01608 Eigenvalues --- 0.01790 0.02233 0.02451 0.02820 0.03443 Eigenvalues --- 0.03496 0.04401 0.04799 0.06894 0.07392 Eigenvalues --- 0.09191 0.10336 0.10629 0.11238 0.12193 Eigenvalues --- 0.12730 0.13449 0.15576 0.18380 0.19061 Eigenvalues --- 0.21863 0.24673 0.25486 0.27100 0.30551 Eigenvalues --- 0.34634 0.38083 0.40129 0.40271 0.40475 Eigenvalues --- 0.40538 0.40624 0.41055 0.53305 0.58112 Eigenvalues --- 0.61153 0.688501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00982 0.11630 0.00206 -0.00964 0.11966 R6 R7 R8 R9 R10 1 -0.00121 0.01361 0.11398 0.17772 -0.18317 R11 R12 R13 R14 R15 1 0.06597 0.01271 0.10363 -0.18826 0.07159 R16 R17 R18 A1 A2 1 -0.00066 -0.20977 -0.00056 -0.03591 -0.04518 A3 A4 A5 A6 A7 1 0.03217 -0.03897 -0.04235 0.01994 0.07674 A8 A9 A10 A11 A12 1 -0.10422 0.21369 -0.09890 -0.02798 -0.10111 A13 A14 A15 A16 A17 1 -0.11272 -0.00961 0.08047 0.19609 0.00968 A18 A19 A20 A21 A22 1 -0.04248 0.03378 -0.03978 0.00809 0.03228 A23 A24 A25 A26 D1 1 -0.22480 -0.14546 -0.24152 -0.15243 -0.00965 D2 D3 D4 D5 D6 1 -0.01699 -0.17701 -0.18435 -0.06715 -0.06356 D7 D8 D9 D10 D11 1 0.09059 0.09418 0.01697 0.00742 0.20074 D12 D13 D14 D15 D16 1 0.19118 0.06484 0.07085 -0.11005 -0.10404 D17 D18 D19 D20 D21 1 0.00708 -0.30398 -0.17768 0.30671 -0.00435 D22 D23 D24 D25 D26 1 0.12196 0.19617 -0.11488 0.01142 -0.00746 D27 D28 D29 D30 D31 1 -0.00660 -0.00111 -0.01055 0.00580 0.01020 D32 D33 1 -0.00081 0.00359 RFO step: Lambda0=1.011408867D-04 Lambda=-1.01291391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.02637118 RMS(Int)= 0.00050403 Iteration 2 RMS(Cart)= 0.00057190 RMS(Int)= 0.00016229 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 0.00058 0.00000 0.00160 0.00160 2.03073 R2 2.58822 0.00047 0.00000 -0.00494 -0.00510 2.58313 R3 2.01186 0.00292 0.00000 0.01335 0.01322 2.02508 R4 2.02944 0.00038 0.00000 0.00125 0.00125 2.03069 R5 2.58691 0.00191 0.00000 0.00359 0.00378 2.59069 R6 2.01833 0.00044 0.00000 0.00568 0.00579 2.02412 R7 2.02564 -0.00088 0.00000 -0.00298 -0.00298 2.02265 R8 2.02514 0.00009 0.00000 0.00716 0.00723 2.03237 R9 2.60459 0.00087 0.00000 -0.00719 -0.00721 2.59738 R10 4.24334 0.00147 0.00000 0.07884 0.07876 4.32210 R11 3.94158 0.00555 0.00000 0.14648 0.14641 4.08799 R12 2.02492 -0.00045 0.00000 -0.00162 -0.00162 2.02329 R13 2.03268 -0.00257 0.00000 -0.01867 -0.01890 2.01379 R14 4.27089 0.00114 0.00000 0.11816 0.11828 4.38917 R15 3.96676 0.00533 0.00000 0.15715 0.15725 4.12401 R16 2.03020 -0.00014 0.00000 0.00019 0.00019 2.03039 R17 2.64611 -0.00774 0.00000 -0.02482 -0.02480 2.62131 R18 2.03007 -0.00006 0.00000 0.00066 0.00066 2.03073 A1 2.09513 -0.00030 0.00000 0.00080 0.00092 2.09606 A2 1.99202 0.00068 0.00000 0.00969 0.00974 2.00176 A3 2.14017 -0.00068 0.00000 -0.01629 -0.01661 2.12356 A4 2.09220 0.00022 0.00000 -0.00209 -0.00226 2.08994 A5 1.99885 -0.00046 0.00000 -0.00825 -0.00833 1.99052 A6 2.12233 0.00023 0.00000 0.00365 0.00373 2.12606 A7 2.04049 -0.00230 0.00000 -0.03346 -0.03336 2.00713 A8 2.09011 0.00107 0.00000 0.01573 0.01546 2.10557 A9 2.13316 -0.00132 0.00000 -0.04269 -0.04250 2.09065 A10 2.07076 0.00121 0.00000 0.02248 0.02251 2.09327 A11 1.73180 -0.00050 0.00000 0.00083 0.00057 1.73238 A12 2.08846 0.00137 0.00000 0.01328 0.01306 2.10153 A13 2.07395 0.00053 0.00000 0.01161 0.01157 2.08552 A14 1.73563 -0.00086 0.00000 -0.00390 -0.00381 1.73183 A15 2.03650 -0.00199 0.00000 -0.01879 -0.01871 2.01779 A16 2.13505 -0.00120 0.00000 -0.03258 -0.03264 2.10241 A17 2.07710 -0.00004 0.00000 -0.00595 -0.00605 2.07105 A18 2.11896 0.00045 0.00000 0.00673 0.00687 2.12583 A19 2.06619 -0.00045 0.00000 -0.00319 -0.00328 2.06291 A20 2.12345 0.00043 0.00000 0.00253 0.00233 2.12578 A21 2.07320 -0.00006 0.00000 -0.00052 -0.00042 2.07279 A22 2.06580 -0.00040 0.00000 -0.00264 -0.00254 2.06326 A23 1.26495 -0.00181 0.00000 -0.02351 -0.02378 1.24118 A24 1.58486 -0.00234 0.00000 -0.03467 -0.03493 1.54993 A25 1.23918 -0.00134 0.00000 -0.03224 -0.03222 1.20696 A26 1.56007 -0.00206 0.00000 -0.05119 -0.05076 1.50931 D1 2.98423 0.00034 0.00000 0.00423 0.00415 2.98838 D2 0.06362 0.00051 0.00000 0.00785 0.00779 0.07140 D3 -0.53103 -0.00050 0.00000 -0.01235 -0.01230 -0.54333 D4 2.83154 -0.00033 0.00000 -0.00873 -0.00866 2.82287 D5 -1.75524 -0.00041 0.00000 -0.00676 -0.00692 -1.76216 D6 -1.37207 -0.00019 0.00000 -0.00845 -0.00848 -1.38054 D7 1.73994 0.00056 0.00000 0.01028 0.01006 1.75000 D8 2.12311 0.00078 0.00000 0.00859 0.00851 2.13162 D9 -0.07775 -0.00018 0.00000 -0.00841 -0.00846 -0.08621 D10 -2.99736 0.00013 0.00000 0.00465 0.00453 -2.99283 D11 -2.80518 -0.00004 0.00000 0.01246 0.01248 -2.79270 D12 0.55839 0.00027 0.00000 0.02551 0.02547 0.58387 D13 1.76691 -0.00008 0.00000 0.01856 0.01873 1.78564 D14 1.38485 0.00038 0.00000 0.02648 0.02609 1.41094 D15 -1.76833 -0.00008 0.00000 -0.00008 0.00003 -1.76829 D16 -2.15038 0.00039 0.00000 0.00783 0.00739 -2.14299 D17 0.01628 -0.00018 0.00000 -0.01039 -0.01033 0.00595 D18 2.71448 -0.00089 0.00000 0.00002 0.00015 2.71463 D19 -2.35632 0.00123 0.00000 0.02867 0.02885 -2.32747 D20 -2.68902 0.00043 0.00000 -0.01410 -0.01411 -2.70313 D21 0.00917 -0.00028 0.00000 -0.00368 -0.00363 0.00554 D22 1.22157 0.00184 0.00000 0.02496 0.02507 1.24663 D23 2.38376 -0.00167 0.00000 -0.05702 -0.05715 2.32661 D24 -1.20122 -0.00238 0.00000 -0.04660 -0.04667 -1.24790 D25 0.01117 -0.00026 0.00000 -0.01795 -0.01797 -0.00681 D26 0.34035 -0.00001 0.00000 -0.00745 -0.00696 0.33339 D27 -2.00119 0.00007 0.00000 0.00469 0.00468 -1.99651 D28 1.99906 -0.00022 0.00000 0.00880 0.00914 2.00820 D29 -0.34568 -0.00030 0.00000 0.02127 0.02100 -0.32468 D30 0.00212 -0.00002 0.00000 -0.00273 -0.00270 -0.00058 D31 2.92364 -0.00015 0.00000 -0.00608 -0.00607 2.91758 D32 -2.91883 0.00024 0.00000 0.01060 0.01058 -2.90825 D33 0.00269 0.00011 0.00000 0.00724 0.00721 0.00990 Item Value Threshold Converged? Maximum Force 0.007739 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.076282 0.001800 NO RMS Displacement 0.026472 0.001200 NO Predicted change in Energy=-3.080264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255768 0.026697 0.033128 2 6 0 -0.245626 0.027254 2.862974 3 6 0 1.809629 -0.037268 0.756201 4 1 0 2.044974 -0.921934 0.201575 5 1 0 1.970129 0.886086 0.228641 6 6 0 1.810788 -0.051106 2.130604 7 1 0 2.052996 -0.947702 2.663340 8 1 0 1.966352 0.858076 2.664270 9 1 0 -0.143221 -0.075087 3.927773 10 1 0 -0.152421 -0.070175 -1.032112 11 6 0 -0.867361 -0.958883 2.141561 12 1 0 -1.170069 -1.856011 2.649439 13 6 0 -0.871175 -0.957936 0.754428 14 1 0 -1.185538 -1.851296 0.246608 15 1 0 -0.181445 1.030581 0.400654 16 1 0 -0.203333 1.039632 2.515702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829863 0.000000 3 C 2.189244 2.943931 0.000000 4 H 2.494331 3.637423 1.070341 0.000000 5 H 2.394032 3.547799 1.075483 1.809771 0.000000 6 C 2.945524 2.184341 1.374473 2.129399 2.126308 7 H 3.632885 2.504806 2.127274 2.461914 3.049165 8 H 3.542868 2.371201 2.113511 3.039652 2.435793 9 H 3.897599 1.074597 3.724771 4.403396 4.367343 10 H 1.074618 3.897419 2.654956 2.660079 2.647480 11 C 2.406430 1.370933 3.151963 3.499515 3.887741 12 H 3.350465 2.108762 3.971244 4.147414 4.820810 13 C 1.366931 2.409953 2.834492 2.968311 3.427810 14 H 2.106396 3.355257 3.538560 3.361837 4.177538 15 H 1.071626 2.659662 2.287158 2.967977 2.163271 16 H 2.681783 1.071119 2.882286 3.775951 3.158823 6 7 8 9 10 6 C 0.000000 7 H 1.070680 0.000000 8 H 1.065650 1.807855 0.000000 9 H 2.654909 2.680226 2.630120 0.000000 10 H 3.722544 4.392071 4.360515 4.959896 0.000000 11 C 2.827837 2.966625 3.406537 2.120383 3.372410 12 H 3.523121 3.348636 4.147725 2.420793 4.216472 13 C 3.147877 3.492109 3.872590 3.373344 2.120485 14 H 3.970906 4.140674 4.808346 4.218094 2.423809 15 H 2.851625 3.745140 3.125179 3.696556 1.807021 16 H 2.322648 3.010367 2.182331 1.800043 3.717694 11 12 13 14 15 11 C 0.000000 12 H 1.074434 0.000000 13 C 1.387138 2.118240 0.000000 14 H 2.118604 2.402885 1.074615 0.000000 15 H 2.731154 3.790359 2.134263 3.055674 0.000000 16 H 2.138920 3.055685 2.745610 3.804074 2.115180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410282 1.416360 0.473100 2 6 0 -0.414477 -1.413498 0.476052 3 6 0 1.529411 0.682295 -0.227991 4 1 0 1.480980 1.235367 -1.143085 5 1 0 1.971467 1.209303 0.598758 6 6 0 1.519410 -0.692099 -0.238797 7 1 0 1.468414 -1.226415 -1.165221 8 1 0 1.947118 -1.226281 0.578104 9 1 0 -0.354210 -2.478861 0.349056 10 1 0 -0.336878 2.481004 0.346815 11 6 0 -1.308258 -0.689120 -0.269527 12 1 0 -1.877236 -1.195681 -1.027201 13 6 0 -1.304723 0.698014 -0.270173 14 1 0 -1.878581 1.207199 -1.022646 15 1 0 -0.029547 1.048780 1.404930 16 1 0 -0.058008 -1.066119 1.424499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836971 3.6497706 2.3526051 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 228.1357203882 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) = -231.601379032 A.U. after 14 cycles Convg = 0.4875D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003980447 0.003832997 -0.000498864 2 6 0.000321205 0.000396508 0.000435124 3 6 0.000456641 0.001149789 -0.003474747 4 1 0.000260381 -0.001020607 0.000610539 5 1 0.003958033 -0.001867571 0.001798253 6 6 -0.001439989 -0.002583732 -0.001140741 7 1 -0.000621739 -0.000454553 -0.000072783 8 1 0.006224708 0.003870831 0.002745300 9 1 0.000090853 -0.000249858 0.000040340 10 1 -0.000647713 0.000437663 0.000195106 11 6 0.000385502 0.000079385 0.005249169 12 1 -0.000029462 0.000020568 0.000210093 13 6 -0.001916140 -0.001956270 -0.003961336 14 1 0.000151522 0.000041777 -0.000096101 15 1 -0.006789131 -0.000903591 -0.001144708 16 1 -0.004385117 -0.000793335 -0.000894646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789131 RMS 0.002332751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005112294 RMS 0.001242431 Search for a saddle point. Step number 20 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.07545 -0.00087 0.00472 0.00942 0.01662 Eigenvalues --- 0.01788 0.02341 0.02430 0.02820 0.03449 Eigenvalues --- 0.03510 0.04402 0.04862 0.06845 0.07525 Eigenvalues --- 0.09103 0.10307 0.10596 0.11201 0.12163 Eigenvalues --- 0.12630 0.13419 0.15497 0.18331 0.19022 Eigenvalues --- 0.22224 0.24707 0.25392 0.27032 0.30529 Eigenvalues --- 0.34611 0.38440 0.40133 0.40278 0.40476 Eigenvalues --- 0.40543 0.40623 0.41082 0.53258 0.58188 Eigenvalues --- 0.61177 0.688331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00994 0.11610 0.00106 -0.00971 0.11914 R6 R7 R8 R9 R10 1 -0.00107 0.01387 0.11336 0.17868 -0.18683 R11 R12 R13 R14 R15 1 0.06026 0.01281 0.10351 -0.19145 0.06368 R16 R17 R18 A1 A2 1 -0.00065 -0.20791 -0.00062 -0.03712 -0.04731 A3 A4 A5 A6 A7 1 0.03320 -0.04075 -0.04330 0.02019 0.08237 A8 A9 A10 A11 A12 1 -0.10241 0.21275 -0.10058 -0.02609 -0.09900 A13 A14 A15 A16 A17 1 -0.11352 -0.00753 0.08488 0.19466 0.00973 A18 A19 A20 A21 A22 1 -0.04229 0.03370 -0.04012 0.00816 0.03251 A23 A24 A25 A26 D1 1 -0.22332 -0.14654 -0.23650 -0.15117 -0.01047 D2 D3 D4 D5 D6 1 -0.01764 -0.17610 -0.18328 -0.06763 -0.06288 D7 D8 D9 D10 D11 1 0.08878 0.09353 0.01711 0.00670 0.20002 D12 D13 D14 D15 D16 1 0.18961 0.06477 0.06660 -0.10909 -0.10727 D17 D18 D19 D20 D21 1 0.00768 -0.30619 -0.17989 0.30850 -0.00537 D22 D23 D24 D25 D26 1 0.12093 0.20043 -0.11345 0.01286 -0.00916 D27 D28 D29 D30 D31 1 -0.00608 -0.00247 -0.00942 0.00621 0.01040 D32 D33 1 -0.00111 0.00308 RFO step: Lambda0=2.811571319D-05 Lambda=-4.96184341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03415206 RMS(Int)= 0.00074573 Iteration 2 RMS(Cart)= 0.00081764 RMS(Int)= 0.00026911 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00026911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 -0.00030 0.00000 -0.00034 -0.00034 2.03040 R2 2.58313 0.00260 0.00000 0.00650 0.00681 2.58994 R3 2.02508 -0.00245 0.00000 -0.00107 -0.00088 2.02420 R4 2.03069 0.00007 0.00000 0.00006 0.00006 2.03076 R5 2.59069 -0.00029 0.00000 -0.00801 -0.00825 2.58244 R6 2.02412 -0.00014 0.00000 -0.00781 -0.00803 2.01609 R7 2.02265 0.00058 0.00000 0.00082 0.00082 2.02347 R8 2.03237 -0.00177 0.00000 -0.01860 -0.01882 2.01355 R9 2.59738 0.00146 0.00000 -0.00178 -0.00185 2.59553 R10 4.32210 0.00161 0.00000 0.11268 0.11266 4.43477 R11 4.08799 0.00323 0.00000 0.14415 0.14441 4.23240 R12 2.02329 0.00020 0.00000 -0.00017 -0.00017 2.02312 R13 2.01379 0.00492 0.00000 0.02608 0.02622 2.04000 R14 4.38917 0.00025 0.00000 0.06811 0.06750 4.45667 R15 4.12401 0.00372 0.00000 0.14221 0.14261 4.26661 R16 2.03039 0.00009 0.00000 0.00022 0.00022 2.03061 R17 2.62131 0.00511 0.00000 0.01741 0.01749 2.63880 R18 2.03073 -0.00003 0.00000 -0.00033 -0.00033 2.03040 A1 2.09606 0.00012 0.00000 -0.00204 -0.00210 2.09395 A2 2.00176 -0.00068 0.00000 -0.01467 -0.01469 1.98707 A3 2.12356 0.00046 0.00000 0.01224 0.01222 2.13578 A4 2.08994 -0.00017 0.00000 0.00276 0.00298 2.09291 A5 1.99052 0.00032 0.00000 0.01849 0.01847 2.00899 A6 2.12606 -0.00014 0.00000 -0.03201 -0.03259 2.09348 A7 2.00713 0.00096 0.00000 0.00781 0.00782 2.01495 A8 2.10557 -0.00029 0.00000 -0.00352 -0.00381 2.10176 A9 2.09065 -0.00006 0.00000 -0.01249 -0.01274 2.07792 A10 2.09327 -0.00112 0.00000 0.00258 0.00273 2.09600 A11 1.73238 0.00007 0.00000 -0.01768 -0.01800 1.71438 A12 2.10153 -0.00005 0.00000 -0.00140 -0.00177 2.09976 A13 2.08552 -0.00038 0.00000 -0.00607 -0.00590 2.07962 A14 1.73183 0.00045 0.00000 0.00445 0.00402 1.73585 A15 2.01779 0.00003 0.00000 0.00672 0.00702 2.02480 A16 2.10241 -0.00093 0.00000 -0.03614 -0.03599 2.06642 A17 2.07105 -0.00001 0.00000 0.00669 0.00691 2.07796 A18 2.12583 -0.00042 0.00000 -0.01089 -0.01140 2.11443 A19 2.06291 0.00041 0.00000 0.00283 0.00307 2.06597 A20 2.12578 -0.00071 0.00000 0.00024 0.00028 2.12606 A21 2.07279 0.00024 0.00000 -0.00383 -0.00389 2.06890 A22 2.06326 0.00039 0.00000 0.00017 0.00007 2.06333 A23 1.24118 -0.00104 0.00000 -0.02316 -0.02289 1.21828 A24 1.54993 -0.00121 0.00000 -0.04605 -0.04530 1.50463 A25 1.20696 -0.00032 0.00000 -0.02136 -0.02165 1.18531 A26 1.50931 0.00044 0.00000 -0.01863 -0.01935 1.48996 D1 2.98838 -0.00029 0.00000 0.00359 0.00367 2.99205 D2 0.07140 0.00004 0.00000 0.02126 0.02128 0.09268 D3 -0.54333 -0.00077 0.00000 -0.01316 -0.01326 -0.55660 D4 2.82287 -0.00044 0.00000 0.00452 0.00435 2.82722 D5 -1.76216 -0.00042 0.00000 -0.02008 -0.02009 -1.78225 D6 -1.38054 -0.00110 0.00000 -0.02359 -0.02346 -1.40401 D7 1.75000 -0.00012 0.00000 -0.00642 -0.00630 1.74371 D8 2.13162 -0.00079 0.00000 -0.00994 -0.00967 2.12195 D9 -0.08621 -0.00003 0.00000 -0.01541 -0.01526 -0.10147 D10 -2.99283 0.00004 0.00000 -0.00912 -0.00882 -3.00165 D11 -2.79270 -0.00012 0.00000 0.00898 0.00875 -2.78395 D12 0.58387 -0.00005 0.00000 0.01527 0.01519 0.59906 D13 1.78564 0.00028 0.00000 0.00178 0.00211 1.78775 D14 1.41094 -0.00051 0.00000 0.00684 0.00701 1.41795 D15 -1.76829 0.00026 0.00000 -0.02409 -0.02362 -1.79191 D16 -2.14299 -0.00053 0.00000 -0.01903 -0.01872 -2.16171 D17 0.00595 -0.00027 0.00000 0.03292 0.03279 0.03874 D18 2.71463 -0.00131 0.00000 0.03257 0.03279 2.74742 D19 -2.32747 0.00064 0.00000 0.08033 0.08015 -2.24732 D20 -2.70313 0.00070 0.00000 0.01280 0.01257 -2.69057 D21 0.00554 -0.00033 0.00000 0.01245 0.01256 0.01811 D22 1.24663 0.00162 0.00000 0.06021 0.05992 1.30656 D23 2.32661 -0.00052 0.00000 -0.00424 -0.00427 2.32234 D24 -1.24790 -0.00155 0.00000 -0.00459 -0.00427 -1.25217 D25 -0.00681 0.00040 0.00000 0.04317 0.04309 0.03628 D26 0.33339 -0.00107 0.00000 -0.05752 -0.05735 0.27605 D27 -1.99651 -0.00068 0.00000 -0.02637 -0.02656 -2.02306 D28 2.00820 0.00050 0.00000 -0.00123 -0.00160 2.00660 D29 -0.32468 0.00088 0.00000 0.02483 0.02409 -0.30059 D30 -0.00058 -0.00005 0.00000 0.00559 0.00543 0.00485 D31 2.91758 -0.00040 0.00000 -0.01248 -0.01261 2.90496 D32 -2.90825 0.00007 0.00000 0.01134 0.01131 -2.89694 D33 0.00990 -0.00028 0.00000 -0.00673 -0.00674 0.00317 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.098139 0.001800 NO RMS Displacement 0.034413 0.001200 NO Predicted change in Energy=-1.760898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270157 0.054969 0.037088 2 6 0 -0.247147 0.017870 2.862509 3 6 0 1.823130 -0.059580 0.760950 4 1 0 2.014075 -0.971927 0.233960 5 1 0 2.012051 0.834153 0.212418 6 6 0 1.820362 -0.037152 2.134259 7 1 0 2.044209 -0.924689 2.689538 8 1 0 1.994653 0.897632 2.645309 9 1 0 -0.136065 -0.081921 3.926715 10 1 0 -0.176639 -0.025544 -1.030241 11 6 0 -0.859928 -0.971044 2.145533 12 1 0 -1.139597 -1.880712 2.644484 13 6 0 -0.872421 -0.949175 0.749368 14 1 0 -1.164439 -1.843175 0.229837 15 1 0 -0.208092 1.059876 0.402736 16 1 0 -0.255082 1.021348 2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825758 0.000000 3 C 2.217871 2.951033 0.000000 4 H 2.512168 3.605841 1.070773 0.000000 5 H 2.417921 3.576769 1.065523 1.806210 0.000000 6 C 2.962581 2.192708 1.373495 2.126609 2.118818 7 H 3.653972 2.483676 2.125262 2.456217 3.038204 8 H 3.555596 2.418020 2.120491 3.051267 2.433781 9 H 3.894344 1.074631 3.723038 4.364819 4.387436 10 H 1.074439 3.893631 2.684884 2.700569 2.659633 11 C 2.417865 1.366568 3.153829 3.451666 3.904348 12 H 3.361741 2.109175 3.954993 4.072120 4.818540 13 C 1.370537 2.406556 2.838575 2.932238 3.433476 14 H 2.107093 3.351996 3.519781 3.295761 4.154333 15 H 1.071162 2.671664 2.346777 3.015748 2.239689 16 H 2.646063 1.066868 2.917670 3.776060 3.226369 6 7 8 9 10 6 C 0.000000 7 H 1.070591 0.000000 8 H 1.079523 1.823531 0.000000 9 H 2.653773 2.644704 2.672356 0.000000 10 H 3.741953 4.424633 4.367657 4.957442 0.000000 11 C 2.838351 2.955012 3.448240 2.118284 3.383252 12 H 3.524259 3.324549 4.188403 2.426281 4.227593 13 C 3.162403 3.503082 3.901974 3.374890 2.122314 14 H 3.974617 4.145981 4.829740 4.222140 2.422256 15 H 2.883794 3.773701 3.147625 3.705040 1.797929 16 H 2.358368 3.018212 2.257795 1.807196 3.683345 11 12 13 14 15 11 C 0.000000 12 H 1.074553 0.000000 13 C 1.396392 2.128523 0.000000 14 H 2.126788 2.415067 1.074440 0.000000 15 H 2.754428 3.813162 2.144243 3.061405 0.000000 16 H 2.112189 3.037285 2.707382 3.766634 2.098469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450596 -1.408676 0.488843 2 6 0 0.392168 1.416457 0.477836 3 6 0 -1.519907 -0.709822 -0.251206 4 1 0 -1.414478 -1.224784 -1.184080 5 1 0 -1.963149 -1.274707 0.536054 6 6 0 -1.547363 0.662888 -0.213771 7 1 0 -1.499155 1.229164 -1.121059 8 1 0 -2.007137 1.156908 0.628798 9 1 0 0.298824 2.480600 0.360711 10 1 0 0.404181 -2.475711 0.371789 11 6 0 1.289465 0.722989 -0.284706 12 1 0 1.824816 1.239711 -1.059987 13 6 0 1.318326 -0.673074 -0.275556 14 1 0 1.877900 -1.174716 -1.043446 15 1 0 0.078751 -1.059702 1.430828 16 1 0 0.099736 1.038662 1.431755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639281 3.6181153 2.3460685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6426324423 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) = -231.602386227 A.U. after 14 cycles Convg = 0.5583D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088776 -0.001082667 -0.000137601 2 6 -0.004247938 -0.000799843 0.002589592 3 6 -0.000926949 -0.004423699 0.002902366 4 1 0.000279573 -0.000209949 0.000280878 5 1 0.003622354 0.004413507 -0.002580930 6 6 0.001181529 0.005249059 -0.000305195 7 1 -0.000349858 0.000235049 0.000453385 8 1 0.002749590 -0.005081448 -0.001221865 9 1 0.000364745 0.000651825 -0.000289096 10 1 -0.000186937 -0.000871057 -0.000127417 11 6 0.000932088 -0.002103984 -0.001267798 12 1 0.000012614 -0.000108538 -0.000410378 13 6 0.001662441 0.002098940 -0.001574201 14 1 -0.000552984 0.000145600 -0.000014959 15 1 -0.003676538 -0.001295942 0.001509365 16 1 0.000225045 0.003183147 0.000193855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249059 RMS 0.002074578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004827271 RMS 0.001199046 Search for a saddle point. Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.07647 -0.00349 0.00506 0.00990 0.01679 Eigenvalues --- 0.01787 0.02318 0.02427 0.02897 0.03444 Eigenvalues --- 0.03610 0.04383 0.05455 0.06786 0.07485 Eigenvalues --- 0.09010 0.10341 0.10525 0.11125 0.12113 Eigenvalues --- 0.12588 0.13387 0.15487 0.18317 0.19022 Eigenvalues --- 0.22180 0.24701 0.25338 0.27248 0.30498 Eigenvalues --- 0.34613 0.38501 0.40135 0.40277 0.40477 Eigenvalues --- 0.40543 0.40625 0.41099 0.53213 0.58320 Eigenvalues --- 0.61181 0.688161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00999 -0.11692 -0.00106 0.00956 -0.11838 R6 R7 R8 R9 R10 1 0.00282 -0.01380 -0.10598 -0.17943 0.21504 R11 R12 R13 R14 R15 1 -0.00363 -0.01288 -0.10760 0.22800 -0.01238 R16 R17 R18 A1 A2 1 0.00063 0.20820 0.00072 0.03712 0.04803 A3 A4 A5 A6 A7 1 -0.03505 0.04276 0.04580 -0.02303 -0.08153 A8 A9 A10 A11 A12 1 0.09751 -0.21857 0.10006 0.02105 0.09567 A13 A14 A15 A16 A17 1 0.11796 0.00772 -0.08661 -0.20285 -0.00845 A18 A19 A20 A21 A22 1 0.04110 -0.03400 0.04006 -0.00873 -0.03263 A23 A24 A25 A26 D1 1 0.20967 0.13155 0.22768 0.14232 0.01186 D2 D3 D4 D5 D6 1 0.02284 0.17001 0.18098 0.06146 0.05442 D7 D8 D9 D10 D11 1 -0.08698 -0.09403 -0.02166 -0.01041 -0.19488 D12 D13 D14 D15 D16 1 -0.18363 -0.06230 -0.06210 0.10331 0.10351 D17 D18 D19 D20 D21 1 0.00088 0.30972 0.20166 -0.30404 0.00480 D22 D23 D24 D25 D26 1 -0.10326 -0.20794 0.10090 -0.00716 -0.00611 D27 D28 D29 D30 D31 1 -0.00408 0.00259 0.01234 -0.00411 -0.01191 D32 D33 1 0.00372 -0.00408 RFO step: Lambda0=4.475391363D-05 Lambda=-7.37600558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.228 Iteration 1 RMS(Cart)= 0.03550676 RMS(Int)= 0.00098731 Iteration 2 RMS(Cart)= 0.00101626 RMS(Int)= 0.00036301 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00036301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03040 0.00018 0.00000 -0.00068 -0.00068 2.02972 R2 2.58994 -0.00274 0.00000 -0.00592 -0.00607 2.58387 R3 2.02420 0.00040 0.00000 -0.00777 -0.00784 2.01636 R4 2.03076 -0.00031 0.00000 0.00003 0.00003 2.03079 R5 2.58244 0.00211 0.00000 0.00691 0.00718 2.58962 R6 2.01609 0.00221 0.00000 0.01299 0.01299 2.02907 R7 2.02347 0.00009 0.00000 0.00089 0.00089 2.02436 R8 2.01355 0.00483 0.00000 0.03704 0.03718 2.05072 R9 2.59553 -0.00049 0.00000 0.00097 0.00084 2.59637 R10 4.43477 0.00050 0.00000 0.06178 0.06048 4.49525 R11 4.23240 0.00280 0.00000 0.14676 0.14766 4.38006 R12 2.02312 -0.00003 0.00000 0.00046 0.00046 2.02358 R13 2.04000 -0.00443 0.00000 -0.01543 -0.01556 2.02444 R14 4.45667 0.00126 0.00000 0.08574 0.08599 4.54266 R15 4.26661 0.00168 0.00000 0.13612 0.13625 4.40286 R16 2.03061 -0.00010 0.00000 -0.00025 -0.00025 2.03036 R17 2.63880 0.00026 0.00000 0.00292 0.00304 2.64184 R18 2.03040 0.00004 0.00000 0.00026 0.00026 2.03066 A1 2.09395 -0.00058 0.00000 -0.00232 -0.00234 2.09161 A2 1.98707 0.00131 0.00000 0.01945 0.01898 2.00605 A3 2.13578 -0.00089 0.00000 -0.03428 -0.03499 2.10080 A4 2.09291 0.00060 0.00000 -0.00046 -0.00033 2.09258 A5 2.00899 -0.00093 0.00000 -0.02285 -0.02270 1.98629 A6 2.09348 0.00090 0.00000 0.02843 0.02800 2.12148 A7 2.01495 0.00037 0.00000 0.02029 0.02017 2.03511 A8 2.10176 -0.00016 0.00000 -0.01137 -0.01172 2.09004 A9 2.07792 -0.00111 0.00000 -0.01930 -0.01897 2.05894 A10 2.09600 -0.00045 0.00000 -0.02212 -0.02222 2.07379 A11 1.71438 0.00082 0.00000 0.01055 0.01021 1.72459 A12 2.09976 -0.00046 0.00000 -0.00419 -0.00442 2.09533 A13 2.07962 0.00170 0.00000 0.01696 0.01722 2.09684 A14 1.73585 -0.00041 0.00000 -0.01274 -0.01316 1.72268 A15 2.02480 -0.00129 0.00000 -0.01131 -0.01129 2.01351 A16 2.06642 0.00049 0.00000 -0.01087 -0.01083 2.05559 A17 2.07796 0.00022 0.00000 -0.00347 -0.00343 2.07453 A18 2.11443 0.00030 0.00000 0.00642 0.00633 2.12076 A19 2.06597 -0.00046 0.00000 -0.00303 -0.00298 2.06299 A20 2.12606 0.00066 0.00000 -0.00742 -0.00795 2.11811 A21 2.06890 -0.00019 0.00000 0.00768 0.00795 2.07684 A22 2.06333 -0.00034 0.00000 0.00005 0.00027 2.06360 A23 1.21828 0.00079 0.00000 -0.03595 -0.03618 1.18211 A24 1.50463 0.00145 0.00000 -0.02433 -0.02524 1.47939 A25 1.18531 0.00126 0.00000 -0.00967 -0.00927 1.17603 A26 1.48996 0.00016 0.00000 -0.02953 -0.02881 1.46115 D1 2.99205 0.00037 0.00000 0.01123 0.01067 3.00271 D2 0.09268 -0.00021 0.00000 0.00968 0.00931 0.10199 D3 -0.55660 0.00018 0.00000 -0.03452 -0.03450 -0.59110 D4 2.82722 -0.00040 0.00000 -0.03607 -0.03586 2.79136 D5 -1.78225 -0.00030 0.00000 -0.01199 -0.01242 -1.79467 D6 -1.40401 0.00043 0.00000 -0.01953 -0.01997 -1.42398 D7 1.74371 0.00025 0.00000 0.03496 0.03446 1.77817 D8 2.12195 0.00097 0.00000 0.02742 0.02691 2.14886 D9 -0.10147 0.00030 0.00000 0.00404 0.00400 -0.09747 D10 -3.00165 0.00007 0.00000 0.00484 0.00480 -2.99686 D11 -2.78395 -0.00089 0.00000 -0.00272 -0.00273 -2.78668 D12 0.59906 -0.00112 0.00000 -0.00192 -0.00194 0.59712 D13 1.78775 -0.00042 0.00000 0.01160 0.01146 1.79920 D14 1.41795 0.00032 0.00000 0.01264 0.01275 1.43070 D15 -1.79191 0.00107 0.00000 0.02290 0.02248 -1.76944 D16 -2.16171 0.00182 0.00000 0.02394 0.02377 -2.13794 D17 0.03874 -0.00046 0.00000 -0.05198 -0.05181 -0.01307 D18 2.74742 -0.00090 0.00000 -0.05087 -0.05059 2.69683 D19 -2.24732 -0.00042 0.00000 -0.02235 -0.02229 -2.26961 D20 -2.69057 0.00013 0.00000 -0.01983 -0.02042 -2.71098 D21 0.01811 -0.00031 0.00000 -0.01873 -0.01919 -0.00109 D22 1.30656 0.00017 0.00000 0.00979 0.00910 1.31566 D23 2.32234 -0.00133 0.00000 -0.07655 -0.07629 2.24605 D24 -1.25217 -0.00177 0.00000 -0.07545 -0.07507 -1.32724 D25 0.03628 -0.00129 0.00000 -0.04693 -0.04678 -0.01049 D26 0.27605 -0.00085 0.00000 -0.01965 -0.01924 0.25681 D27 -2.02306 -0.00059 0.00000 -0.00037 0.00035 -2.02271 D28 2.00660 -0.00132 0.00000 0.00953 0.00935 2.01595 D29 -0.30059 -0.00069 0.00000 0.03415 0.03387 -0.26672 D30 0.00485 -0.00021 0.00000 -0.00136 -0.00128 0.00358 D31 2.90496 0.00039 0.00000 0.00121 0.00111 2.90607 D32 -2.89694 -0.00052 0.00000 -0.00049 -0.00042 -2.89736 D33 0.00317 0.00007 0.00000 0.00208 0.00197 0.00514 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.112359 0.001800 NO RMS Displacement 0.035699 0.001200 NO Predicted change in Energy=-1.818573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265421 0.041097 0.036095 2 6 0 -0.266018 0.043651 2.861876 3 6 0 1.821438 -0.043889 0.751005 4 1 0 2.011890 -0.949280 0.211040 5 1 0 2.038443 0.885159 0.233871 6 6 0 1.830007 -0.054776 2.124876 7 1 0 2.014591 -0.967958 2.652803 8 1 0 2.048969 0.841953 2.668556 9 1 0 -0.162054 -0.046350 3.927691 10 1 0 -0.167701 -0.045181 -1.030046 11 6 0 -0.859964 -0.962755 2.146137 12 1 0 -1.132055 -1.869592 2.654069 13 6 0 -0.861271 -0.962668 0.748136 14 1 0 -1.138918 -1.867868 0.239960 15 1 0 -0.267550 1.041116 0.408217 16 1 0 -0.265472 1.058270 2.510501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825782 0.000000 3 C 2.207555 2.970002 0.000000 4 H 2.489498 3.633416 1.071246 0.000000 5 H 2.461574 3.595148 1.085195 1.834773 0.000000 6 C 2.960240 2.224000 1.373941 2.120375 2.121986 7 H 3.614389 2.503646 2.123216 2.441836 3.047268 8 H 3.595501 2.456385 2.124498 3.041263 2.435091 9 H 3.893950 1.074649 3.745074 4.399410 4.399341 10 H 1.074081 3.894177 2.669984 2.666140 2.707414 11 C 2.411115 1.370367 3.159213 3.462994 3.933486 12 H 3.354933 2.110380 3.959541 4.086534 4.847481 13 C 1.367327 2.415554 2.835682 2.922962 3.476676 14 H 2.109195 3.360104 3.514508 3.282107 4.204142 15 H 1.067013 2.648656 2.378783 3.032556 2.317827 16 H 2.675318 1.073740 2.943769 3.808433 3.243615 6 7 8 9 10 6 C 0.000000 7 H 1.070831 0.000000 8 H 1.071287 1.810307 0.000000 9 H 2.686730 2.685607 2.695019 0.000000 10 H 3.734229 4.379189 4.402305 4.957740 0.000000 11 C 2.839159 2.918871 3.462916 2.121511 3.377767 12 H 3.513889 3.273275 4.179905 2.426360 4.222696 13 C 3.156368 3.449401 3.926089 3.382028 2.117724 14 H 3.956605 4.071396 4.837751 4.227475 2.424534 15 H 2.923635 3.779247 3.242693 3.685160 1.805162 16 H 2.403874 3.053611 2.329896 1.799808 3.709803 11 12 13 14 15 11 C 0.000000 12 H 1.074422 0.000000 13 C 1.398002 2.128008 0.000000 14 H 2.128510 2.414119 1.074577 0.000000 15 H 2.717870 3.776697 2.117357 3.041345 0.000000 16 H 2.137925 3.056789 2.746834 3.805331 2.102355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407985 1.415183 0.488673 2 6 0 -0.448543 -1.410307 0.490769 3 6 0 1.544667 0.672159 -0.224325 4 1 0 1.459842 1.213573 -1.144783 5 1 0 2.040195 1.182047 0.595502 6 6 0 1.529719 -0.701638 -0.237547 7 1 0 1.421538 -1.227888 -1.163850 8 1 0 2.002024 -1.252332 0.550690 9 1 0 -0.392092 -2.477026 0.373318 10 1 0 -0.325602 2.480267 0.377052 11 6 0 -1.308916 -0.681939 -0.288425 12 1 0 -1.850081 -1.181973 -1.070403 13 6 0 -1.289968 0.715935 -0.287690 14 1 0 -1.821274 1.231971 -1.066239 15 1 0 -0.112624 1.038586 1.442326 16 1 0 -0.135777 -1.063585 1.457660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468509 3.6023495 2.3435595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2941395083 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) = -231.602902617 A.U. after 14 cycles Convg = 0.6465D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003464789 -0.001443258 -0.001874698 2 6 -0.003144200 0.000589999 0.001120492 3 6 0.002404715 0.008060011 -0.000018577 4 1 0.000036905 0.001633300 -0.001271439 5 1 -0.000471614 -0.008811214 0.001850073 6 6 -0.001010138 -0.001378966 -0.000957210 7 1 -0.000269637 0.000040057 0.000264271 8 1 0.001418852 0.001187713 0.000437430 9 1 0.000212990 -0.000880936 -0.000014298 10 1 0.000456640 0.000373905 -0.000149850 11 6 0.001919846 0.002064761 -0.000583064 12 1 -0.000099416 0.000075023 0.000083940 13 6 0.000575116 -0.001535810 0.001884570 14 1 0.000050232 -0.000036134 0.000191366 15 1 0.000828617 0.002809355 0.000473296 16 1 0.000555879 -0.002747806 -0.001436302 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811214 RMS 0.002177132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008155020 RMS 0.001253564 Search for a saddle point. Step number 22 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.07672 -0.00243 0.00522 0.00992 0.01684 Eigenvalues --- 0.01792 0.02311 0.02440 0.02937 0.03483 Eigenvalues --- 0.03694 0.04383 0.06021 0.06968 0.07529 Eigenvalues --- 0.08935 0.10347 0.10509 0.11125 0.12081 Eigenvalues --- 0.12500 0.13417 0.15569 0.18284 0.19020 Eigenvalues --- 0.22281 0.24684 0.25378 0.27842 0.30473 Eigenvalues --- 0.34616 0.38527 0.40135 0.40280 0.40477 Eigenvalues --- 0.40543 0.40626 0.41100 0.53180 0.58426 Eigenvalues --- 0.61182 0.688021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00992 0.11609 -0.00002 -0.00956 0.11820 R6 R7 R8 R9 R10 1 -0.00294 0.01393 0.11092 0.17877 -0.24105 R11 R12 R13 R14 R15 1 -0.02864 0.01276 0.10391 -0.24103 -0.02475 R16 R17 R18 A1 A2 1 -0.00065 -0.20756 -0.00071 -0.03921 -0.05184 A3 A4 A5 A6 A7 1 0.03752 -0.04216 -0.04433 0.02396 0.07618 A8 A9 A10 A11 A12 1 -0.09695 0.22221 -0.10578 -0.01989 -0.09236 A13 A14 A15 A16 A17 1 -0.11835 -0.00375 0.08573 0.20699 0.00836 A18 A19 A20 A21 A22 1 -0.04064 0.03369 -0.03830 0.00737 0.03220 A23 A24 A25 A26 D1 1 -0.20207 -0.12370 -0.21870 -0.13410 -0.01631 D2 D3 D4 D5 D6 1 -0.02699 -0.16441 -0.17509 -0.05802 -0.05163 D7 D8 D9 D10 D11 1 0.08151 0.08790 0.02035 0.00875 0.19327 D12 D13 D14 D15 D16 1 0.18168 0.05887 0.05662 -0.10518 -0.10742 D17 D18 D19 D20 D21 1 0.00796 -0.30168 -0.20334 0.30349 -0.00615 D22 D23 D24 D25 D26 1 0.09219 0.22186 -0.08778 0.01056 0.00732 D27 D28 D29 D30 D31 1 0.00438 -0.00750 -0.01957 0.00393 0.01131 D32 D33 1 -0.00429 0.00309 RFO step: Lambda0=1.165544616D-04 Lambda=-3.83207197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.02639838 RMS(Int)= 0.00069674 Iteration 2 RMS(Cart)= 0.00062920 RMS(Int)= 0.00020562 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00020562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 0.00016 0.00000 0.00083 0.00083 2.03055 R2 2.58387 0.00100 0.00000 0.00553 0.00564 2.58951 R3 2.01636 0.00231 0.00000 0.01675 0.01676 2.03312 R4 2.03079 0.00008 0.00000 -0.00051 -0.00051 2.03029 R5 2.58962 -0.00208 0.00000 0.00015 0.00002 2.58964 R6 2.02907 -0.00079 0.00000 -0.00200 -0.00199 2.02709 R7 2.02436 -0.00073 0.00000 -0.00116 -0.00116 2.02320 R8 2.05072 -0.00816 0.00000 -0.02621 -0.02635 2.02437 R9 2.59637 -0.00018 0.00000 0.00378 0.00380 2.60018 R10 4.49525 0.00105 0.00000 0.09807 0.09859 4.59384 R11 4.38006 0.00023 0.00000 0.15353 0.15332 4.53338 R12 2.02358 0.00005 0.00000 0.00037 0.00037 2.02395 R13 2.02444 0.00106 0.00000 0.01583 0.01589 2.04033 R14 4.54266 -0.00065 0.00000 0.06547 0.06481 4.60748 R15 4.40286 0.00101 0.00000 0.16721 0.16760 4.57047 R16 2.03036 0.00000 0.00000 0.00031 0.00031 2.03067 R17 2.64184 -0.00090 0.00000 -0.01215 -0.01217 2.62967 R18 2.03066 -0.00007 0.00000 -0.00014 -0.00014 2.03051 A1 2.09161 0.00063 0.00000 -0.00105 -0.00112 2.09049 A2 2.00605 -0.00032 0.00000 -0.01390 -0.01384 1.99221 A3 2.10080 0.00013 0.00000 0.01128 0.01121 2.11201 A4 2.09258 -0.00042 0.00000 -0.00373 -0.00377 2.08881 A5 1.98629 0.00135 0.00000 0.00896 0.00872 1.99502 A6 2.12148 -0.00083 0.00000 -0.01520 -0.01522 2.10626 A7 2.03511 -0.00287 0.00000 -0.03078 -0.03077 2.00435 A8 2.09004 0.00035 0.00000 0.00024 0.00018 2.09022 A9 2.05894 0.00004 0.00000 -0.01321 -0.01331 2.04563 A10 2.07379 0.00276 0.00000 0.02760 0.02763 2.10142 A11 1.72459 -0.00046 0.00000 -0.00580 -0.00577 1.71882 A12 2.09533 0.00044 0.00000 -0.01020 -0.01052 2.08482 A13 2.09684 -0.00047 0.00000 -0.01758 -0.01789 2.07895 A14 1.72268 0.00017 0.00000 0.00321 0.00326 1.72595 A15 2.01351 -0.00004 0.00000 0.01272 0.01251 2.02602 A16 2.05559 -0.00087 0.00000 -0.01657 -0.01662 2.03897 A17 2.07453 -0.00056 0.00000 0.00162 0.00170 2.07623 A18 2.12076 0.00103 0.00000 -0.00017 -0.00033 2.12043 A19 2.06299 -0.00035 0.00000 -0.00012 -0.00008 2.06292 A20 2.11811 -0.00017 0.00000 0.00212 0.00221 2.12032 A21 2.07684 0.00022 0.00000 0.00092 0.00084 2.07768 A22 2.06360 0.00000 0.00000 -0.00081 -0.00087 2.06273 A23 1.18211 0.00130 0.00000 -0.03067 -0.03047 1.15164 A24 1.47939 -0.00083 0.00000 -0.05168 -0.05107 1.42832 A25 1.17603 0.00124 0.00000 -0.03624 -0.03627 1.13977 A26 1.46115 0.00132 0.00000 -0.03435 -0.03506 1.42609 D1 3.00271 0.00005 0.00000 -0.00042 -0.00025 3.00247 D2 0.10199 -0.00021 0.00000 -0.01101 -0.01090 0.09109 D3 -0.59110 0.00107 0.00000 -0.01320 -0.01316 -0.60425 D4 2.79136 0.00080 0.00000 -0.02379 -0.02381 2.76755 D5 -1.79467 0.00063 0.00000 -0.01735 -0.01728 -1.81195 D6 -1.42398 -0.00024 0.00000 -0.02101 -0.02078 -1.44476 D7 1.77817 -0.00057 0.00000 -0.00794 -0.00774 1.77043 D8 2.14886 -0.00144 0.00000 -0.01160 -0.01125 2.13761 D9 -0.09747 0.00028 0.00000 0.00594 0.00610 -0.09136 D10 -2.99686 -0.00023 0.00000 -0.00039 -0.00015 -2.99701 D11 -2.78668 -0.00030 0.00000 0.02941 0.02935 -2.75732 D12 0.59712 -0.00081 0.00000 0.02309 0.02310 0.62022 D13 1.79920 -0.00021 0.00000 0.01283 0.01312 1.81232 D14 1.43070 -0.00035 0.00000 0.02007 0.02015 1.45085 D15 -1.76944 -0.00004 0.00000 -0.01193 -0.01156 -1.78099 D16 -2.13794 -0.00018 0.00000 -0.00468 -0.00453 -2.14247 D17 -0.01307 0.00012 0.00000 0.01181 0.01171 -0.00136 D18 2.69683 -0.00009 0.00000 -0.02494 -0.02473 2.67209 D19 -2.26961 0.00083 0.00000 0.03799 0.03781 -2.23181 D20 -2.71098 0.00024 0.00000 0.02678 0.02685 -2.68413 D21 -0.00109 0.00003 0.00000 -0.00997 -0.00959 -0.01068 D22 1.31566 0.00095 0.00000 0.05296 0.05295 1.36861 D23 2.24605 0.00000 0.00000 -0.01067 -0.01074 2.23531 D24 -1.32724 -0.00020 0.00000 -0.04742 -0.04719 -1.37443 D25 -0.01049 0.00071 0.00000 0.01551 0.01535 0.00486 D26 0.25681 0.00092 0.00000 -0.01376 -0.01374 0.24307 D27 -2.02271 0.00082 0.00000 -0.00054 -0.00075 -2.02347 D28 2.01595 0.00052 0.00000 0.00696 0.00683 2.02278 D29 -0.26672 0.00037 0.00000 0.02852 0.02842 -0.23830 D30 0.00358 0.00016 0.00000 -0.00288 -0.00291 0.00066 D31 2.90607 0.00045 0.00000 0.00786 0.00787 2.91394 D32 -2.89736 -0.00032 0.00000 -0.00940 -0.00936 -2.90672 D33 0.00514 -0.00002 0.00000 0.00134 0.00142 0.00656 Item Value Threshold Converged? Maximum Force 0.008155 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.092737 0.001800 NO RMS Displacement 0.026420 0.001200 NO Predicted change in Energy=-8.512495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275985 0.058293 0.038080 2 6 0 -0.268012 0.046538 2.861139 3 6 0 1.823582 -0.049165 0.758111 4 1 0 1.991611 -0.962509 0.225366 5 1 0 2.076849 0.840301 0.217478 6 6 0 1.822844 -0.051265 2.134063 7 1 0 1.989639 -0.969604 2.659356 8 1 0 2.090504 0.852346 2.660931 9 1 0 -0.161756 -0.049215 3.925957 10 1 0 -0.180062 -0.024514 -1.028943 11 6 0 -0.843914 -0.968403 2.142693 12 1 0 -1.103157 -1.881027 2.647317 13 6 0 -0.848180 -0.962430 0.751152 14 1 0 -1.116510 -1.868985 0.240553 15 1 0 -0.303994 1.071030 0.400152 16 1 0 -0.314546 1.059536 2.511382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823095 0.000000 3 C 2.222201 2.967600 0.000000 4 H 2.493813 3.615435 1.070630 0.000000 5 H 2.485870 3.621792 1.071251 1.804841 0.000000 6 C 2.968203 2.215826 1.375953 2.121785 2.129015 7 H 3.613961 2.483999 2.118848 2.434001 3.040745 8 H 3.620793 2.500402 2.122426 3.038989 2.443521 9 H 3.891040 1.074381 3.738558 4.377838 4.422150 10 H 1.074522 3.891725 2.684913 2.677553 2.719396 11 C 2.409573 1.370376 3.142864 3.422919 3.938111 12 H 3.354593 2.111562 3.935812 4.035729 4.839647 13 C 1.370311 2.409701 2.823546 2.888055 3.477131 14 H 2.112315 3.355093 3.496248 3.237645 4.187876 15 H 1.075880 2.665959 2.430956 3.071747 2.398962 16 H 2.668557 1.072689 2.979054 3.825296 3.320968 6 7 8 9 10 6 C 0.000000 7 H 1.071028 0.000000 8 H 1.079696 1.824741 0.000000 9 H 2.673860 2.660808 2.736016 0.000000 10 H 3.743922 4.382277 4.420353 4.954996 0.000000 11 C 2.820073 2.880272 3.492063 2.119027 3.375041 12 H 3.488974 3.224318 4.203687 2.424188 4.220620 13 C 3.142775 3.419724 3.946712 3.374096 2.120096 14 H 3.940722 4.038274 4.852712 4.219635 2.427062 15 H 2.964697 3.811685 3.300388 3.702226 1.804963 16 H 2.438172 3.073854 2.418587 1.803801 3.705017 11 12 13 14 15 11 C 0.000000 12 H 1.074586 0.000000 13 C 1.391561 2.122328 0.000000 14 H 2.122144 2.406832 1.074502 0.000000 15 H 2.736284 3.795135 2.134080 3.054397 0.000000 16 H 2.128073 3.047506 2.733408 3.791575 2.111287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437353 1.411019 0.499535 2 6 0 -0.431119 -1.412069 0.498492 3 6 0 1.533756 0.689239 -0.229805 4 1 0 1.419558 1.217790 -1.153839 5 1 0 2.041850 1.233693 0.540253 6 6 0 1.533473 -0.686707 -0.225463 7 1 0 1.417407 -1.216205 -1.149185 8 1 0 2.060356 -1.209689 0.558520 9 1 0 -0.357681 -2.477369 0.380007 10 1 0 -0.371513 2.477602 0.387012 11 6 0 -1.285592 -0.697822 -0.300043 12 1 0 -1.806363 -1.206366 -1.090559 13 6 0 -1.288932 0.693735 -0.299258 14 1 0 -1.817325 1.200436 -1.085775 15 1 0 -0.159891 1.053498 1.475605 16 1 0 -0.171795 -1.057755 1.477202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4326091 3.6127058 2.3557296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3405205963 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) = -231.602799380 A.U. after 13 cycles Convg = 0.4740D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419162 0.002755622 -0.000966320 2 6 -0.001009636 0.000797288 0.001504083 3 6 -0.002537953 -0.001714567 -0.000777159 4 1 -0.000439971 -0.000285401 -0.000299709 5 1 0.000299044 0.002151596 0.000053727 6 6 -0.000212280 0.004924893 0.000291436 7 1 0.000478962 0.001291770 0.001136056 8 1 -0.001950355 -0.004360316 -0.000417889 9 1 0.000188503 -0.000089674 0.000143143 10 1 0.000235636 -0.000340469 -0.000051764 11 6 -0.000434461 -0.000550378 0.001470427 12 1 0.000418697 -0.000048728 0.000135314 13 6 -0.000817703 0.000414554 -0.001226513 14 1 0.000560313 0.000020343 -0.000328012 15 1 0.002384364 -0.003767213 0.000347453 16 1 0.003256002 -0.001199319 -0.001014273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924893 RMS 0.001562431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003956508 RMS 0.000859022 Search for a saddle point. Step number 23 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.07681 0.00138 0.00521 0.01053 0.01730 Eigenvalues --- 0.01796 0.02358 0.02438 0.02936 0.03503 Eigenvalues --- 0.03694 0.04415 0.06057 0.07049 0.07612 Eigenvalues --- 0.08818 0.10314 0.10428 0.11063 0.12021 Eigenvalues --- 0.12430 0.13459 0.15669 0.18219 0.18998 Eigenvalues --- 0.22232 0.24619 0.25285 0.28185 0.30437 Eigenvalues --- 0.34588 0.38628 0.40140 0.40278 0.40477 Eigenvalues --- 0.40542 0.40625 0.41123 0.53115 0.58426 Eigenvalues --- 0.61191 0.687881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00988 -0.11661 -0.00070 0.00952 -0.11839 R6 R7 R8 R9 R10 1 0.00249 -0.01396 -0.10914 -0.17943 0.21721 R11 R12 R13 R14 R15 1 -0.00631 -0.01268 -0.10564 0.22704 -0.01457 R16 R17 R18 A1 A2 1 0.00064 0.20817 0.00070 0.04067 0.05259 A3 A4 A5 A6 A7 1 -0.03643 0.04436 0.04649 -0.02298 -0.07431 A8 A9 A10 A11 A12 1 0.09636 -0.21723 0.10695 0.01857 0.09522 A13 A14 A15 A16 A17 1 0.12482 0.00230 -0.07926 -0.20335 -0.00807 A18 A19 A20 A21 A22 1 0.04021 -0.03353 0.03765 -0.00719 -0.03195 A23 A24 A25 A26 D1 1 0.20607 0.13286 0.22491 0.14511 0.01470 D2 D3 D4 D5 D6 1 0.02660 0.16926 0.18116 0.06165 0.05409 D7 D8 D9 D10 D11 1 -0.08350 -0.09106 -0.02237 -0.01083 -0.19769 D12 D13 D14 D15 D16 1 -0.18615 -0.06256 -0.06283 0.10466 0.10440 D17 D18 D19 D20 D21 1 -0.00449 0.30566 0.19998 -0.30545 0.00470 D22 D23 D24 D25 D26 1 -0.10098 -0.21338 0.09677 -0.00891 -0.00151 D27 D28 D29 D30 D31 1 -0.00470 0.00612 0.00851 -0.00354 -0.01228 D32 D33 1 0.00469 -0.00406 RFO step: Lambda0=9.945350987D-06 Lambda=-8.53657662D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.02340476 RMS(Int)= 0.00039806 Iteration 2 RMS(Cart)= 0.00041463 RMS(Int)= 0.00014460 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00010 0.00000 0.00035 0.00035 2.03090 R2 2.58951 0.00040 0.00000 -0.00092 -0.00098 2.58853 R3 2.03312 -0.00220 0.00000 0.00044 0.00047 2.03359 R4 2.03029 0.00017 0.00000 0.00022 0.00022 2.03051 R5 2.58964 0.00051 0.00000 -0.00021 -0.00025 2.58938 R6 2.02709 -0.00018 0.00000 0.00071 0.00074 2.02783 R7 2.02320 0.00032 0.00000 -0.00043 -0.00043 2.02277 R8 2.02437 0.00176 0.00000 -0.00232 -0.00237 2.02200 R9 2.60018 0.00103 0.00000 -0.00220 -0.00209 2.59808 R10 4.59384 -0.00174 0.00000 -0.09184 -0.09190 4.50194 R11 4.53338 -0.00060 0.00000 -0.15694 -0.15687 4.37651 R12 2.02395 -0.00048 0.00000 0.00006 0.00006 2.02401 R13 2.04033 -0.00396 0.00000 0.00439 0.00431 2.04464 R14 4.60748 -0.00118 0.00000 -0.10183 -0.10179 4.50568 R15 4.57047 -0.00138 0.00000 -0.15555 -0.15551 4.41495 R16 2.03067 0.00000 0.00000 -0.00007 -0.00007 2.03060 R17 2.62967 0.00222 0.00000 0.00023 0.00012 2.62979 R18 2.03051 0.00000 0.00000 -0.00005 -0.00005 2.03046 A1 2.09049 0.00005 0.00000 0.00293 0.00275 2.09324 A2 1.99221 0.00066 0.00000 -0.00287 -0.00312 1.98910 A3 2.11201 -0.00071 0.00000 0.01472 0.01448 2.12648 A4 2.08881 0.00023 0.00000 0.00255 0.00247 2.09128 A5 1.99502 0.00041 0.00000 -0.00205 -0.00217 1.99285 A6 2.10626 -0.00043 0.00000 0.01097 0.01076 2.11702 A7 2.00435 0.00066 0.00000 -0.00709 -0.00700 1.99734 A8 2.09022 0.00071 0.00000 0.00738 0.00719 2.09741 A9 2.04563 -0.00070 0.00000 0.01828 0.01805 2.06369 A10 2.10142 -0.00155 0.00000 0.00503 0.00501 2.10643 A11 1.71882 0.00029 0.00000 0.00190 0.00197 1.72079 A12 2.08482 0.00077 0.00000 0.00678 0.00638 2.09119 A13 2.07895 0.00169 0.00000 -0.00918 -0.00905 2.06990 A14 1.72595 -0.00034 0.00000 0.01312 0.01300 1.73895 A15 2.02602 -0.00230 0.00000 -0.00351 -0.00339 2.02263 A16 2.03897 -0.00013 0.00000 0.02295 0.02253 2.06151 A17 2.07623 -0.00007 0.00000 -0.00109 -0.00096 2.07527 A18 2.12043 -0.00045 0.00000 0.00373 0.00348 2.12390 A19 2.06292 0.00047 0.00000 -0.00201 -0.00190 2.06102 A20 2.12032 0.00026 0.00000 0.00528 0.00500 2.12532 A21 2.07768 -0.00056 0.00000 -0.00279 -0.00266 2.07502 A22 2.06273 0.00026 0.00000 -0.00156 -0.00144 2.06130 A23 1.15164 0.00026 0.00000 0.03488 0.03492 1.18657 A24 1.42832 0.00085 0.00000 0.04283 0.04278 1.47110 A25 1.13977 0.00081 0.00000 0.02977 0.02980 1.16956 A26 1.42609 -0.00046 0.00000 0.04609 0.04633 1.47242 D1 3.00247 -0.00013 0.00000 -0.00919 -0.00932 2.99315 D2 0.09109 0.00001 0.00000 -0.01368 -0.01374 0.07735 D3 -0.60425 0.00006 0.00000 0.02663 0.02662 -0.57763 D4 2.76755 0.00020 0.00000 0.02215 0.02220 2.78975 D5 -1.81195 0.00007 0.00000 0.01977 0.01949 -1.79246 D6 -1.44476 0.00022 0.00000 0.02431 0.02446 -1.42030 D7 1.77043 0.00002 0.00000 -0.01530 -0.01561 1.75482 D8 2.13761 0.00017 0.00000 -0.01076 -0.01064 2.12698 D9 -0.09136 -0.00014 0.00000 0.01052 0.01055 -0.08081 D10 -2.99701 0.00005 0.00000 0.00770 0.00777 -2.98924 D11 -2.75732 -0.00075 0.00000 -0.01641 -0.01641 -2.77374 D12 0.62022 -0.00056 0.00000 -0.01923 -0.01920 0.60102 D13 1.81232 -0.00014 0.00000 -0.01852 -0.01837 1.79396 D14 1.45085 -0.00017 0.00000 -0.01877 -0.01886 1.43200 D15 -1.78099 0.00040 0.00000 0.00801 0.00813 -1.77286 D16 -2.14247 0.00037 0.00000 0.00775 0.00765 -2.13482 D17 -0.00136 0.00009 0.00000 0.01803 0.01807 0.01672 D18 2.67209 -0.00013 0.00000 0.00316 0.00314 2.67523 D19 -2.23181 0.00005 0.00000 -0.02737 -0.02750 -2.25931 D20 -2.68413 0.00036 0.00000 0.00663 0.00668 -2.67745 D21 -0.01068 0.00013 0.00000 -0.00824 -0.00826 -0.01894 D22 1.36861 0.00032 0.00000 -0.03877 -0.03889 1.32971 D23 2.23531 -0.00013 0.00000 0.04843 0.04854 2.28385 D24 -1.37443 -0.00036 0.00000 0.03356 0.03360 -1.34082 D25 0.00486 -0.00017 0.00000 0.00302 0.00297 0.00783 D26 0.24307 -0.00013 0.00000 0.03481 0.03496 0.27803 D27 -2.02347 -0.00084 0.00000 0.01241 0.01231 -2.01116 D28 2.02278 0.00036 0.00000 -0.01492 -0.01457 2.00821 D29 -0.23830 -0.00028 0.00000 -0.04814 -0.04844 -0.28675 D30 0.00066 -0.00021 0.00000 -0.00080 -0.00078 -0.00012 D31 2.91394 -0.00045 0.00000 0.00348 0.00345 2.91739 D32 -2.90672 0.00005 0.00000 -0.00371 -0.00366 -2.91038 D33 0.00656 -0.00019 0.00000 0.00057 0.00057 0.00713 Item Value Threshold Converged? Maximum Force 0.003957 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.090948 0.001800 NO RMS Displacement 0.023406 0.001200 NO Predicted change in Energy=-4.169434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272974 0.050387 0.033509 2 6 0 -0.261943 0.033284 2.866147 3 6 0 1.818244 -0.047724 0.760643 4 1 0 2.008613 -0.954738 0.225060 5 1 0 2.042699 0.844454 0.214261 6 6 0 1.811173 -0.045536 2.135470 7 1 0 2.012012 -0.951386 2.670509 8 1 0 2.054764 0.872806 2.653149 9 1 0 -0.150782 -0.070308 3.929846 10 1 0 -0.172545 -0.037339 -1.032891 11 6 0 -0.852785 -0.968730 2.141965 12 1 0 -1.128858 -1.878326 2.643035 13 6 0 -0.857798 -0.959766 0.750379 14 1 0 -1.143907 -1.860643 0.239442 15 1 0 -0.255866 1.064833 0.392204 16 1 0 -0.271134 1.049661 2.522060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832711 0.000000 3 C 2.216200 2.960893 0.000000 4 H 2.500521 3.620353 1.070404 0.000000 5 H 2.454701 3.605811 1.069998 1.799548 0.000000 6 C 2.961606 2.199525 1.374847 2.124924 2.129960 7 H 3.630217 2.485703 2.121730 2.445454 3.042883 8 H 3.599618 2.473317 2.117757 3.039353 2.439083 9 H 3.900121 1.074497 3.731142 4.378430 4.410637 10 H 1.074705 3.900702 2.679574 2.679834 2.690772 11 C 2.412543 1.370243 3.144948 3.444172 3.922691 12 H 3.355904 2.110823 3.947140 4.067350 4.834382 13 C 1.369792 2.411984 2.827212 2.914154 3.457675 14 H 2.110206 3.356248 3.511790 3.280130 4.180030 15 H 1.076130 2.680396 2.382323 3.038827 2.315952 16 H 2.681686 1.073080 2.944885 3.806714 3.274427 6 7 8 9 10 6 C 0.000000 7 H 1.071059 0.000000 8 H 1.081979 1.824776 0.000000 9 H 2.658885 2.653282 2.717325 0.000000 10 H 3.738144 4.395787 4.401836 4.962894 0.000000 11 C 2.819398 2.913198 3.479426 2.120493 3.377858 12 H 3.501503 3.274910 4.207645 2.425169 4.220924 13 C 3.142881 3.452937 3.932159 3.376392 2.121437 14 H 3.952473 4.086155 4.850693 4.220270 2.426276 15 H 2.923106 3.794612 3.238481 3.716786 1.803503 16 H 2.384305 3.039569 2.336293 1.802963 3.718732 11 12 13 14 15 11 C 0.000000 12 H 1.074548 0.000000 13 C 1.391624 2.121172 0.000000 14 H 2.121286 2.403705 1.074474 0.000000 15 H 2.748336 3.806644 2.142338 3.061105 0.000000 16 H 2.134641 3.053429 2.742412 3.800256 2.129964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437360 -1.414404 0.492420 2 6 0 0.416601 1.418228 0.488605 3 6 0 -1.527583 -0.693915 -0.236577 4 1 0 -1.428488 -1.223802 -1.161328 5 1 0 -2.011163 -1.247307 0.541114 6 6 0 -1.529038 0.680879 -0.224642 7 1 0 -1.446121 1.221538 -1.145502 8 1 0 -2.044656 1.191266 0.578055 9 1 0 0.336636 2.482231 0.361926 10 1 0 0.374407 -2.480509 0.372219 11 6 0 1.289545 0.703144 -0.288692 12 1 0 1.827843 1.211528 -1.067430 13 6 0 1.299185 -0.688445 -0.286407 14 1 0 1.849905 -1.192063 -1.059433 15 1 0 0.108844 -1.062877 1.455001 16 1 0 0.116375 1.067073 1.457137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391274 3.6278563 2.3516129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4901010652 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) = -231.602925127 A.U. after 14 cycles Convg = 0.5362D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002146663 0.003728029 -0.000299695 2 6 0.001011236 0.002038943 0.000479291 3 6 -0.002390844 -0.003217798 -0.002451806 4 1 -0.000619217 -0.001125255 0.000268636 5 1 0.001688177 0.003027439 0.000502931 6 6 0.002770639 0.007041936 0.001920774 7 1 -0.000168345 0.000810152 0.000619034 8 1 -0.001419941 -0.006054247 -0.000775011 9 1 -0.000257583 -0.000190861 0.000058525 10 1 -0.000327625 -0.000505710 0.000059577 11 6 -0.000689341 -0.000205708 0.001222248 12 1 0.000417805 0.000008791 0.000249262 13 6 -0.001131882 0.000953076 -0.001109933 14 1 0.000487274 0.000028286 -0.000352470 15 1 -0.001339696 -0.004433177 0.000435037 16 1 -0.000177319 -0.001903898 -0.000826401 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041936 RMS 0.002009623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005538800 RMS 0.001092392 Search for a saddle point. Step number 24 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 Eigenvalues --- -0.07744 0.00293 0.00865 0.01081 0.01776 Eigenvalues --- 0.01805 0.02444 0.02913 0.03012 0.03538 Eigenvalues --- 0.03783 0.04400 0.06035 0.07329 0.08337 Eigenvalues --- 0.09038 0.10522 0.10554 0.11173 0.12114 Eigenvalues --- 0.12524 0.13549 0.16657 0.18262 0.19196 Eigenvalues --- 0.22275 0.24866 0.25487 0.30059 0.30494 Eigenvalues --- 0.35192 0.38918 0.40183 0.40280 0.40478 Eigenvalues --- 0.40548 0.40634 0.41223 0.53203 0.58542 Eigenvalues --- 0.61297 0.689771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01019 0.11872 -0.00702 -0.00973 0.11698 R6 R7 R8 R9 R10 1 -0.01079 0.01546 0.10384 0.18281 -0.21538 R11 R12 R13 R14 R15 1 0.00632 0.01224 0.08812 -0.22930 0.01327 R16 R17 R18 A1 A2 1 -0.00065 -0.20878 -0.00075 -0.04052 -0.04839 A3 A4 A5 A6 A7 1 0.03870 -0.04587 -0.03474 0.01509 0.08118 A8 A9 A10 A11 A12 1 -0.09279 0.21759 -0.11322 -0.02224 -0.09856 A13 A14 A15 A16 A17 1 -0.11482 -0.00749 0.06959 0.20622 0.00809 A18 A19 A20 A21 A22 1 -0.04394 0.03769 -0.03833 0.00581 0.03462 A23 A24 A25 A26 D1 1 -0.20758 -0.13249 -0.22689 -0.15127 -0.01471 D2 D3 D4 D5 D6 1 -0.03011 -0.16445 -0.17985 -0.06061 -0.05488 D7 D8 D9 D10 D11 1 0.08071 0.08644 0.02208 0.00769 0.20055 D12 D13 D14 D15 D16 1 0.18616 0.06185 0.06422 -0.11087 -0.10850 D17 D18 D19 D20 D21 1 0.01107 -0.29635 -0.19140 0.31316 0.00574 D22 D23 D24 D25 D26 1 0.11069 0.22033 -0.08709 0.01786 0.00007 D27 D28 D29 D30 D31 1 -0.00466 -0.00260 -0.00903 0.00219 0.01399 D32 D33 1 -0.00840 0.00340 RFO step: Lambda0=2.918149735D-07 Lambda=-4.91177756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00886242 RMS(Int)= 0.00018773 Iteration 2 RMS(Cart)= 0.00016347 RMS(Int)= 0.00009153 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 -0.00005 0.00000 -0.00030 -0.00030 2.03059 R2 2.58853 -0.00020 0.00000 0.00319 0.00322 2.59175 R3 2.03359 -0.00350 0.00000 -0.00558 -0.00556 2.02803 R4 2.03051 0.00005 0.00000 0.00033 0.00033 2.03084 R5 2.58938 -0.00004 0.00000 -0.00035 -0.00036 2.58902 R6 2.02783 -0.00176 0.00000 -0.00040 -0.00043 2.02740 R7 2.02277 0.00071 0.00000 0.00084 0.00084 2.02361 R8 2.02200 0.00236 0.00000 0.00958 0.00956 2.03157 R9 2.59808 0.00153 0.00000 0.00166 0.00165 2.59973 R10 4.50194 -0.00080 0.00000 0.00776 0.00746 4.50940 R11 4.37651 0.00070 0.00000 0.04790 0.04819 4.42471 R12 2.02401 -0.00041 0.00000 -0.00090 -0.00090 2.02311 R13 2.04464 -0.00554 0.00000 -0.01764 -0.01765 2.02700 R14 4.50568 -0.00005 0.00000 0.03157 0.03144 4.53713 R15 4.41495 -0.00025 0.00000 0.03414 0.03427 4.44923 R16 2.03060 0.00000 0.00000 -0.00006 -0.00006 2.03054 R17 2.62979 0.00141 0.00000 0.00177 0.00179 2.63157 R18 2.03046 0.00001 0.00000 0.00014 0.00014 2.03061 A1 2.09324 -0.00021 0.00000 -0.00305 -0.00307 2.09017 A2 1.98910 0.00101 0.00000 0.00364 0.00357 1.99267 A3 2.12648 -0.00102 0.00000 -0.00298 -0.00291 2.12358 A4 2.09128 -0.00009 0.00000 -0.00120 -0.00116 2.09012 A5 1.99285 0.00052 0.00000 0.00522 0.00522 1.99807 A6 2.11702 -0.00041 0.00000 -0.00645 -0.00651 2.11051 A7 1.99734 0.00176 0.00000 0.01492 0.01474 2.01209 A8 2.09741 0.00062 0.00000 0.00049 0.00038 2.09780 A9 2.06369 -0.00065 0.00000 -0.00217 -0.00211 2.06158 A10 2.10643 -0.00269 0.00000 -0.02653 -0.02666 2.07976 A11 1.72079 0.00016 0.00000 0.00326 0.00332 1.72411 A12 2.09119 0.00046 0.00000 0.00718 0.00707 2.09827 A13 2.06990 0.00219 0.00000 0.02542 0.02540 2.09531 A14 1.73895 -0.00093 0.00000 -0.00771 -0.00777 1.73118 A15 2.02263 -0.00226 0.00000 -0.02389 -0.02402 1.99861 A16 2.06151 0.00010 0.00000 -0.01032 -0.01020 2.05131 A17 2.07527 -0.00010 0.00000 0.00050 0.00051 2.07579 A18 2.12390 -0.00066 0.00000 -0.00275 -0.00278 2.12113 A19 2.06102 0.00070 0.00000 0.00305 0.00305 2.06407 A20 2.12532 -0.00003 0.00000 0.00049 0.00049 2.12581 A21 2.07502 -0.00041 0.00000 -0.00302 -0.00303 2.07199 A22 2.06130 0.00040 0.00000 0.00104 0.00101 2.06231 A23 1.18657 -0.00044 0.00000 -0.00830 -0.00822 1.17835 A24 1.47110 0.00046 0.00000 -0.00308 -0.00317 1.46793 A25 1.16956 0.00035 0.00000 -0.00328 -0.00327 1.16630 A26 1.47242 -0.00148 0.00000 -0.01567 -0.01556 1.45686 D1 2.99315 0.00008 0.00000 -0.00386 -0.00394 2.98921 D2 0.07735 0.00022 0.00000 0.00371 0.00368 0.08103 D3 -0.57763 -0.00032 0.00000 -0.00958 -0.00963 -0.58726 D4 2.78975 -0.00017 0.00000 -0.00200 -0.00201 2.78775 D5 -1.79246 -0.00010 0.00000 -0.00332 -0.00335 -1.79580 D6 -1.42030 -0.00008 0.00000 -0.00721 -0.00728 -1.42758 D7 1.75482 0.00051 0.00000 0.00350 0.00346 1.75828 D8 2.12698 0.00053 0.00000 -0.00039 -0.00047 2.12650 D9 -0.08081 -0.00033 0.00000 -0.00066 -0.00064 -0.08145 D10 -2.98924 -0.00012 0.00000 -0.00507 -0.00501 -2.99425 D11 -2.77374 -0.00051 0.00000 0.00429 0.00431 -2.76942 D12 0.60102 -0.00030 0.00000 -0.00012 -0.00006 0.60096 D13 1.79396 -0.00002 0.00000 0.00342 0.00340 1.79736 D14 1.43200 0.00004 0.00000 0.00181 0.00192 1.43391 D15 -1.77286 0.00003 0.00000 -0.00261 -0.00265 -1.77551 D16 -2.13482 0.00008 0.00000 -0.00422 -0.00413 -2.13895 D17 0.01672 -0.00024 0.00000 -0.00409 -0.00410 0.01262 D18 2.67523 0.00004 0.00000 0.00922 0.00937 2.68460 D19 -2.25931 0.00014 0.00000 0.01170 0.01166 -2.24765 D20 -2.67745 0.00013 0.00000 0.02088 0.02065 -2.65680 D21 -0.01894 0.00041 0.00000 0.03419 0.03411 0.01518 D22 1.32971 0.00051 0.00000 0.03668 0.03640 1.36611 D23 2.28385 -0.00055 0.00000 -0.00380 -0.00373 2.28012 D24 -1.34082 -0.00026 0.00000 0.00951 0.00973 -1.33109 D25 0.00783 -0.00017 0.00000 0.01200 0.01202 0.01985 D26 0.27803 -0.00083 0.00000 -0.01239 -0.01242 0.26561 D27 -2.01116 -0.00134 0.00000 -0.01433 -0.01431 -2.02547 D28 2.00821 0.00039 0.00000 -0.00546 -0.00543 2.00278 D29 -0.28675 0.00052 0.00000 -0.00115 -0.00120 -0.28795 D30 -0.00012 -0.00025 0.00000 0.00804 0.00807 0.00795 D31 2.91739 -0.00050 0.00000 0.00002 -0.00001 2.91738 D32 -2.91038 0.00006 0.00000 0.00399 0.00404 -2.90634 D33 0.00713 -0.00019 0.00000 -0.00404 -0.00404 0.00309 Item Value Threshold Converged? Maximum Force 0.005539 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.035034 0.001800 NO RMS Displacement 0.008877 0.001200 NO Predicted change in Energy=-2.481623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274225 0.054300 0.033534 2 6 0 -0.263709 0.034279 2.865243 3 6 0 1.812647 -0.052894 0.755086 4 1 0 1.994428 -0.964558 0.223539 5 1 0 2.061239 0.846902 0.221870 6 6 0 1.820253 -0.040722 2.130728 7 1 0 2.019320 -0.939982 2.676492 8 1 0 2.058335 0.862166 2.658619 9 1 0 -0.152425 -0.068326 3.929203 10 1 0 -0.175130 -0.035457 -1.032660 11 6 0 -0.850761 -0.971024 2.142901 12 1 0 -1.122842 -1.881285 2.644872 13 6 0 -0.859346 -0.957977 0.750420 14 1 0 -1.140759 -1.858747 0.236536 15 1 0 -0.263735 1.065709 0.392239 16 1 0 -0.284379 1.048541 2.516164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831799 0.000000 3 C 2.210693 2.961692 0.000000 4 H 2.494185 3.616000 1.070848 0.000000 5 H 2.473475 3.612915 1.075058 1.812692 0.000000 6 C 2.965483 2.210890 1.375717 2.126306 2.118889 7 H 3.637880 2.489384 2.126368 2.453202 3.036425 8 H 3.603409 2.473859 2.126297 3.044769 2.436798 9 H 3.899501 1.074673 3.733198 4.375403 4.413872 10 H 1.074544 3.899533 2.673499 2.673621 2.711780 11 C 2.415184 1.370052 3.140499 3.432068 3.933822 12 H 3.359424 2.110938 3.940990 4.052235 4.842759 13 C 1.371494 2.410774 2.821124 2.902011 3.473725 14 H 2.109939 3.356019 3.500373 3.260236 4.192081 15 H 1.073186 2.679477 2.386272 3.041339 2.341453 16 H 2.674335 1.072852 2.951623 3.808104 3.287304 6 7 8 9 10 6 C 0.000000 7 H 1.070586 0.000000 8 H 1.072641 1.802659 0.000000 9 H 2.669594 2.654345 2.714343 0.000000 10 H 3.740134 4.403588 4.406771 4.962023 0.000000 11 C 2.828414 2.919426 3.476980 2.119767 3.378749 12 H 3.509106 3.280280 4.200786 2.424466 4.222497 13 C 3.150691 3.463639 3.932811 3.375778 2.120983 14 H 3.957369 4.096781 4.848099 4.221161 2.422331 15 H 2.930792 3.801703 3.251141 3.715984 1.802985 16 H 2.400944 3.047452 2.354430 1.805957 3.712295 11 12 13 14 15 11 C 0.000000 12 H 1.074513 0.000000 13 C 1.392569 2.123883 0.000000 14 H 2.122823 2.408508 1.074550 0.000000 15 H 2.749127 3.807518 2.139708 3.057100 0.000000 16 H 2.130436 3.050158 2.733963 3.792416 2.124094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439740 -1.413018 0.495010 2 6 0 0.417348 1.418687 0.489711 3 6 0 -1.519990 -0.699828 -0.238461 4 1 0 -1.411988 -1.225134 -1.165340 5 1 0 -2.027345 -1.241038 0.539634 6 6 0 -1.539916 0.675634 -0.220939 7 1 0 -1.459185 1.227424 -1.134812 8 1 0 -2.045126 1.195510 0.569663 9 1 0 0.335665 2.482907 0.364463 10 1 0 0.379650 -2.478915 0.372944 11 6 0 1.287401 0.706687 -0.293300 12 1 0 1.820521 1.216838 -1.074394 13 6 0 1.300688 -0.685802 -0.286604 14 1 0 1.846433 -1.191498 -1.061905 15 1 0 0.119354 -1.062158 1.457287 16 1 0 0.130390 1.061906 1.459955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4357831 3.6215093 2.3497719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3952295091 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) = -231.603090448 A.U. after 11 cycles Convg = 0.7568D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474789 0.000894517 0.000402025 2 6 0.000534447 0.001315266 0.000831791 3 6 0.000684670 0.002549478 -0.000778519 4 1 -0.000127007 0.000008879 0.000213449 5 1 -0.000516788 -0.001112348 -0.000433685 6 6 -0.001220732 -0.001236167 0.001593184 7 1 -0.000830252 -0.000974223 -0.000408578 8 1 0.000322454 0.001358469 -0.000575145 9 1 -0.000124754 0.000191132 -0.000110676 10 1 -0.000272330 -0.000212913 -0.000038176 11 6 -0.000582723 0.000319009 0.000195769 12 1 0.000434244 -0.000116772 -0.000053441 13 6 -0.000257911 0.000786543 -0.001181385 14 1 0.000271370 -0.000025701 -0.000109951 15 1 -0.000729305 -0.002228031 0.000876334 16 1 0.000939826 -0.001517138 -0.000422995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549478 RMS 0.000883652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001455489 RMS 0.000509684 Search for a saddle point. Step number 25 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 Eigenvalues --- -0.08027 0.00158 0.00834 0.01751 0.01793 Eigenvalues --- 0.02275 0.02464 0.02953 0.03176 0.03751 Eigenvalues --- 0.04148 0.04430 0.06206 0.07647 0.08393 Eigenvalues --- 0.08938 0.10519 0.10566 0.11255 0.12058 Eigenvalues --- 0.12544 0.13547 0.17304 0.18417 0.19265 Eigenvalues --- 0.22262 0.24955 0.25456 0.30510 0.30656 Eigenvalues --- 0.35187 0.39179 0.40220 0.40297 0.40479 Eigenvalues --- 0.40548 0.40634 0.41294 0.53266 0.58623 Eigenvalues --- 0.61297 0.693501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00986 0.11783 -0.01039 -0.01006 0.11834 R6 R7 R8 R9 R10 1 -0.01341 0.01476 0.10238 0.18329 -0.21864 R11 R12 R13 R14 R15 1 0.02929 0.01318 0.08960 -0.22393 0.02749 R16 R17 R18 A1 A2 1 -0.00085 -0.20574 -0.00064 -0.04277 -0.04773 A3 A4 A5 A6 A7 1 0.04233 -0.04373 -0.03209 0.00944 0.07035 A8 A9 A10 A11 A12 1 -0.09193 0.21524 -0.11530 -0.02493 -0.08983 A13 A14 A15 A16 A17 1 -0.11594 -0.00645 0.06866 0.19832 0.01003 A18 A19 A20 A21 A22 1 -0.04624 0.03878 -0.03724 0.00242 0.03606 A23 A24 A25 A26 D1 1 -0.20570 -0.13616 -0.22743 -0.14987 -0.02120 D2 D3 D4 D5 D6 1 -0.03229 -0.16273 -0.17382 -0.05954 -0.05333 D7 D8 D9 D10 D11 1 0.07510 0.08132 0.02423 0.00597 0.20084 D12 D13 D14 D15 D16 1 0.18258 0.05994 0.06274 -0.11154 -0.10874 D17 D18 D19 D20 D21 1 0.02681 -0.28798 -0.17269 0.33255 0.01775 D22 D23 D24 D25 D26 1 0.13304 0.23117 -0.08362 0.03166 -0.01141 D27 D28 D29 D30 D31 1 -0.01421 -0.00909 -0.01910 0.00939 0.01616 D32 D33 1 -0.00522 0.00156 RFO step: Lambda0=1.679093980D-06 Lambda=-1.43608784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00714578 RMS(Int)= 0.00004208 Iteration 2 RMS(Cart)= 0.00004408 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00003 0.00000 -0.00026 -0.00026 2.03033 R2 2.59175 -0.00117 0.00000 -0.00113 -0.00114 2.59061 R3 2.02803 -0.00146 0.00000 -0.00347 -0.00348 2.02455 R4 2.03084 -0.00014 0.00000 -0.00044 -0.00044 2.03040 R5 2.58902 0.00025 0.00000 0.00135 0.00136 2.59038 R6 2.02740 -0.00124 0.00000 -0.00242 -0.00241 2.02498 R7 2.02361 -0.00014 0.00000 0.00000 0.00000 2.02361 R8 2.03157 -0.00083 0.00000 -0.00398 -0.00397 2.02759 R9 2.59973 0.00058 0.00000 0.00240 0.00240 2.60213 R10 4.50940 -0.00077 0.00000 0.00478 0.00476 4.51416 R11 4.42471 0.00008 0.00000 -0.00270 -0.00268 4.42203 R12 2.02311 0.00046 0.00000 0.00062 0.00062 2.02373 R13 2.02700 0.00105 0.00000 0.00267 0.00267 2.02966 R14 4.53713 -0.00087 0.00000 -0.00420 -0.00420 4.53293 R15 4.44923 -0.00032 0.00000 -0.00011 -0.00011 4.44911 R16 2.03054 -0.00004 0.00000 -0.00003 -0.00003 2.03050 R17 2.63157 0.00046 0.00000 0.00112 0.00112 2.63269 R18 2.03061 0.00000 0.00000 -0.00007 -0.00007 2.03054 A1 2.09017 -0.00018 0.00000 -0.00064 -0.00065 2.08952 A2 1.99267 0.00051 0.00000 0.00530 0.00528 1.99794 A3 2.12358 -0.00045 0.00000 -0.00892 -0.00895 2.11463 A4 2.09012 0.00023 0.00000 -0.00018 -0.00018 2.08994 A5 1.99807 -0.00007 0.00000 -0.00066 -0.00067 1.99740 A6 2.11051 -0.00012 0.00000 0.00070 0.00071 2.11122 A7 2.01209 -0.00065 0.00000 0.00069 0.00068 2.01277 A8 2.09780 -0.00006 0.00000 -0.00287 -0.00289 2.09491 A9 2.06158 -0.00016 0.00000 0.00081 0.00081 2.06239 A10 2.07976 0.00087 0.00000 0.00587 0.00587 2.08563 A11 1.72411 -0.00035 0.00000 -0.00327 -0.00328 1.72083 A12 2.09827 0.00012 0.00000 -0.00358 -0.00357 2.09469 A13 2.09531 -0.00136 0.00000 -0.00946 -0.00947 2.08584 A14 1.73118 -0.00014 0.00000 -0.00450 -0.00454 1.72664 A15 1.99861 0.00113 0.00000 0.01218 0.01216 2.01077 A16 2.05131 -0.00001 0.00000 0.00476 0.00476 2.05607 A17 2.07579 0.00000 0.00000 -0.00083 -0.00084 2.07495 A18 2.12113 -0.00011 0.00000 -0.00128 -0.00129 2.11984 A19 2.06407 0.00005 0.00000 0.00085 0.00084 2.06491 A20 2.12581 -0.00037 0.00000 -0.00465 -0.00467 2.12114 A21 2.07199 0.00000 0.00000 0.00167 0.00168 2.07367 A22 2.06231 0.00034 0.00000 0.00230 0.00230 2.06461 A23 1.17835 -0.00038 0.00000 -0.00298 -0.00299 1.17535 A24 1.46793 -0.00094 0.00000 -0.00564 -0.00565 1.46228 A25 1.16630 -0.00057 0.00000 0.00066 0.00068 1.16698 A26 1.45686 -0.00010 0.00000 0.00051 0.00053 1.45738 D1 2.98921 0.00020 0.00000 0.00717 0.00715 2.99636 D2 0.08103 0.00029 0.00000 0.01022 0.01020 0.09123 D3 -0.58726 0.00000 0.00000 -0.00297 -0.00296 -0.59021 D4 2.78775 0.00009 0.00000 0.00007 0.00009 2.78784 D5 -1.79580 -0.00015 0.00000 -0.00273 -0.00275 -1.79855 D6 -1.42758 0.00019 0.00000 -0.00157 -0.00158 -1.42916 D7 1.75828 0.00018 0.00000 0.00802 0.00801 1.76629 D8 2.12650 0.00052 0.00000 0.00919 0.00918 2.13568 D9 -0.08145 -0.00021 0.00000 -0.00921 -0.00920 -0.09065 D10 -2.99425 0.00005 0.00000 -0.00291 -0.00290 -2.99715 D11 -2.76942 -0.00031 0.00000 -0.00868 -0.00867 -2.77809 D12 0.60096 -0.00004 0.00000 -0.00238 -0.00237 0.59859 D13 1.79736 0.00010 0.00000 0.00164 0.00165 1.79900 D14 1.43391 0.00005 0.00000 0.00039 0.00040 1.43431 D15 -1.77551 0.00026 0.00000 0.00123 0.00124 -1.77427 D16 -2.13895 0.00021 0.00000 -0.00001 -0.00001 -2.13896 D17 0.01262 -0.00008 0.00000 -0.00816 -0.00815 0.00447 D18 2.68460 -0.00004 0.00000 -0.00709 -0.00709 2.67750 D19 -2.24765 -0.00002 0.00000 -0.00810 -0.00809 -2.25574 D20 -2.65680 -0.00029 0.00000 -0.01711 -0.01712 -2.67392 D21 0.01518 -0.00025 0.00000 -0.01604 -0.01606 -0.00089 D22 1.36611 -0.00022 0.00000 -0.01705 -0.01706 1.34905 D23 2.28012 -0.00065 0.00000 -0.01195 -0.01193 2.26818 D24 -1.33109 -0.00061 0.00000 -0.01089 -0.01087 -1.34196 D25 0.01985 -0.00059 0.00000 -0.01189 -0.01187 0.00797 D26 0.26561 -0.00096 0.00000 -0.00567 -0.00567 0.25995 D27 -2.02547 -0.00047 0.00000 0.00034 0.00036 -2.02511 D28 2.00278 0.00067 0.00000 0.01086 0.01085 2.01363 D29 -0.28795 0.00065 0.00000 0.01612 0.01614 -0.27180 D30 0.00795 -0.00006 0.00000 -0.00296 -0.00295 0.00500 D31 2.91738 -0.00019 0.00000 -0.00606 -0.00606 2.91132 D32 -2.90634 0.00021 0.00000 0.00351 0.00353 -2.90281 D33 0.00309 0.00008 0.00000 0.00041 0.00042 0.00351 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.024836 0.001800 NO RMS Displacement 0.007150 0.001200 NO Predicted change in Energy=-7.116710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271617 0.052505 0.036754 2 6 0 -0.264123 0.038987 2.862202 3 6 0 1.815472 -0.049447 0.755120 4 1 0 2.001551 -0.958355 0.220352 5 1 0 2.053417 0.852204 0.224422 6 6 0 1.819554 -0.046888 2.132099 7 1 0 2.012899 -0.953124 2.668946 8 1 0 2.061650 0.857332 2.658753 9 1 0 -0.156866 -0.058136 3.926856 10 1 0 -0.174213 -0.034104 -1.029716 11 6 0 -0.852702 -0.968804 2.143216 12 1 0 -1.121623 -1.878186 2.648434 13 6 0 -0.858683 -0.960337 0.750093 14 1 0 -1.135202 -1.862727 0.236471 15 1 0 -0.270621 1.059596 0.402191 16 1 0 -0.279980 1.050413 2.508597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825490 0.000000 3 C 2.209612 2.961812 0.000000 4 H 2.494562 3.620406 1.070848 0.000000 5 H 2.465871 3.604192 1.072955 1.811306 0.000000 6 C 2.961984 2.209555 1.376988 2.125717 2.121860 7 H 3.627497 2.491277 2.125639 2.448626 3.039169 8 H 3.600939 2.473925 2.122892 3.040745 2.434350 9 H 3.893367 1.074442 3.734983 4.382616 4.407050 10 H 1.074405 3.893642 2.672961 2.674109 2.705685 11 C 2.412035 1.370769 3.145025 3.441551 3.929805 12 H 3.357223 2.111055 3.944040 4.061513 4.838568 13 C 1.370892 2.411048 2.825040 2.908877 3.470152 14 H 2.110398 3.357046 3.501922 3.264563 4.187874 15 H 1.071344 2.663332 2.388791 3.044332 2.340035 16 H 2.665690 1.071574 2.945385 3.804812 3.271312 6 7 8 9 10 6 C 0.000000 7 H 1.070911 0.000000 8 H 1.074052 1.811141 0.000000 9 H 2.669740 2.662935 2.714403 0.000000 10 H 3.737960 4.394104 4.404378 4.956661 0.000000 11 C 2.826837 2.913470 3.477643 2.120112 3.376612 12 H 3.502967 3.268239 4.197189 2.424397 4.222205 13 C 3.149172 3.453698 3.933859 3.376142 2.119935 14 H 3.952374 4.081035 4.846239 4.222870 2.422931 15 H 2.930140 3.795219 3.251534 3.699396 1.804392 16 H 2.398721 3.049125 2.354370 1.804299 3.702300 11 12 13 14 15 11 C 0.000000 12 H 1.074495 0.000000 13 C 1.393162 2.124920 0.000000 14 H 2.124754 2.412051 1.074513 0.000000 15 H 2.735762 3.794783 2.132365 3.052038 0.000000 16 H 2.130434 3.050346 2.733194 3.792143 2.106447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431897 -1.411265 0.494372 2 6 0 0.423679 1.414212 0.491935 3 6 0 -1.526869 -0.693209 -0.233651 4 1 0 -1.427018 -1.223636 -1.158525 5 1 0 -2.026537 -1.228361 0.550681 6 6 0 -1.534063 0.683741 -0.226254 7 1 0 -1.443913 1.224899 -1.145967 8 1 0 -2.040407 1.205913 0.564023 9 1 0 0.349046 2.479283 0.371609 10 1 0 0.367368 -2.477340 0.377464 11 6 0 1.291947 0.700343 -0.292608 12 1 0 1.823522 1.210065 -1.075009 13 6 0 1.297629 -0.692803 -0.288996 14 1 0 1.836189 -1.201940 -1.067013 15 1 0 0.124295 -1.050714 1.455186 16 1 0 0.132135 1.055716 1.458762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433375 3.6196571 2.3523926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4580348106 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) = -231.603169389 A.U. after 11 cycles Convg = 0.6110D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704737 -0.000084102 -0.000408027 2 6 0.000448192 0.000114000 0.000798295 3 6 -0.001058796 0.000330633 0.000489527 4 1 -0.000290257 0.000038840 -0.000105453 5 1 0.000552918 0.000185809 -0.000612020 6 6 -0.000969328 0.000562711 -0.000103993 7 1 -0.000357902 -0.000018219 0.000028858 8 1 0.000020277 -0.000303514 0.000159535 9 1 0.000030979 0.000058176 0.000042658 10 1 0.000040569 0.000097688 -0.000074873 11 6 0.000014741 0.000229345 -0.000041729 12 1 0.000069812 -0.000019876 -0.000050079 13 6 0.000142232 0.000113207 -0.000073356 14 1 0.000058090 -0.000015559 0.000038536 15 1 -0.000075045 -0.000637860 0.000533952 16 1 0.000668781 -0.000651281 -0.000621832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058796 RMS 0.000392691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001078805 RMS 0.000300125 Search for a saddle point. Step number 26 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 Eigenvalues --- -0.08414 0.00129 0.00705 0.01746 0.01786 Eigenvalues --- 0.02141 0.02439 0.02930 0.03288 0.03704 Eigenvalues --- 0.03891 0.04448 0.06237 0.07239 0.08361 Eigenvalues --- 0.08987 0.10510 0.10936 0.11230 0.11934 Eigenvalues --- 0.12597 0.13534 0.17411 0.18435 0.19309 Eigenvalues --- 0.21384 0.24968 0.25709 0.30477 0.30936 Eigenvalues --- 0.35517 0.38861 0.40227 0.40298 0.40479 Eigenvalues --- 0.40552 0.40633 0.41165 0.53294 0.58607 Eigenvalues --- 0.61312 0.689421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01024 -0.12191 0.01015 0.01015 -0.12041 R6 R7 R8 R9 R10 1 0.01180 -0.01451 -0.10274 -0.18810 0.21052 R11 R12 R13 R14 R15 1 -0.05312 -0.01203 -0.08750 0.23385 -0.04734 R16 R17 R18 A1 A2 1 0.00084 0.20462 0.00088 0.04076 0.04037 A3 A4 A5 A6 A7 1 -0.01904 0.04102 0.03030 -0.00576 -0.07438 A8 A9 A10 A11 A12 1 0.09544 -0.21254 0.11408 0.02642 0.09310 A13 A14 A15 A16 A17 1 0.11222 0.02595 -0.07065 -0.20093 -0.00789 A18 A19 A20 A21 A22 1 0.04914 -0.04037 0.04680 -0.00567 -0.03858 A23 A24 A25 A26 D1 1 0.22388 0.15588 0.22515 0.16008 0.00541 D2 D3 D4 D5 D6 1 -0.00167 0.17692 0.16984 0.07114 0.06269 D7 D8 D9 D10 D11 1 -0.09307 -0.10152 0.00484 0.00615 -0.16917 D12 D13 D14 D15 D16 1 -0.16785 -0.06695 -0.05960 0.10170 0.10905 D17 D18 D19 D20 D21 1 0.00504 0.30923 0.18822 -0.30336 0.00083 D22 D23 D24 D25 D26 1 -0.12018 -0.19173 0.11246 -0.00855 0.02543 D27 D28 D29 D30 D31 1 0.01897 -0.01894 -0.02902 -0.00564 0.00563 D32 D33 1 -0.00847 0.00280 RFO step: Lambda0=6.229084288D-06 Lambda=-1.01413278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03547395 RMS(Int)= 0.00089805 Iteration 2 RMS(Cart)= 0.00094727 RMS(Int)= 0.00029550 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00029550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03033 0.00007 0.00000 0.00043 0.00043 2.03076 R2 2.59061 -0.00013 0.00000 0.00294 0.00300 2.59361 R3 2.02455 -0.00004 0.00000 0.00848 0.00846 2.03301 R4 2.03040 0.00004 0.00000 0.00020 0.00020 2.03060 R5 2.59038 -0.00005 0.00000 -0.00258 -0.00258 2.58780 R6 2.02498 -0.00008 0.00000 0.00050 0.00047 2.02545 R7 2.02361 -0.00003 0.00000 -0.00002 -0.00002 2.02359 R8 2.02759 0.00063 0.00000 -0.00365 -0.00361 2.02398 R9 2.60213 0.00008 0.00000 -0.00209 -0.00216 2.59997 R10 4.51416 -0.00104 0.00000 -0.00554 -0.00584 4.50832 R11 4.42203 0.00010 0.00000 0.00460 0.00495 4.42698 R12 2.02373 -0.00003 0.00000 -0.00148 -0.00148 2.02225 R13 2.02966 0.00001 0.00000 0.00631 0.00643 2.03609 R14 4.53293 -0.00108 0.00000 -0.00956 -0.01031 4.52262 R15 4.44911 -0.00032 0.00000 0.00055 0.00118 4.45030 R16 2.03050 -0.00002 0.00000 0.00031 0.00031 2.03082 R17 2.63269 0.00013 0.00000 0.00459 0.00466 2.63735 R18 2.03054 -0.00002 0.00000 -0.00040 -0.00040 2.03013 A1 2.08952 0.00024 0.00000 0.00331 0.00338 2.09290 A2 1.99794 0.00000 0.00000 -0.00417 -0.00416 1.99378 A3 2.11463 -0.00025 0.00000 -0.00808 -0.00844 2.10619 A4 2.08994 0.00021 0.00000 0.00889 0.00905 2.09899 A5 1.99740 -0.00003 0.00000 -0.00390 -0.00392 1.99348 A6 2.11122 -0.00012 0.00000 0.00414 0.00375 2.11496 A7 2.01277 -0.00033 0.00000 -0.01290 -0.01326 1.99950 A8 2.09491 0.00014 0.00000 0.00225 0.00176 2.09667 A9 2.06239 -0.00038 0.00000 -0.00656 -0.00668 2.05571 A10 2.08563 0.00016 0.00000 -0.00942 -0.00956 2.07607 A11 1.72083 0.00002 0.00000 0.03769 0.03730 1.75813 A12 2.09469 0.00016 0.00000 -0.00316 -0.00404 2.09065 A13 2.08584 0.00012 0.00000 0.02212 0.02190 2.10774 A14 1.72664 -0.00004 0.00000 -0.03719 -0.03762 1.68902 A15 2.01077 -0.00028 0.00000 0.00466 0.00426 2.01504 A16 2.05607 -0.00026 0.00000 -0.00605 -0.00635 2.04972 A17 2.07495 0.00000 0.00000 -0.00645 -0.00628 2.06868 A18 2.11984 0.00003 0.00000 0.00557 0.00516 2.12500 A19 2.06491 -0.00006 0.00000 -0.00209 -0.00196 2.06295 A20 2.12114 0.00000 0.00000 -0.00442 -0.00473 2.11641 A21 2.07367 0.00003 0.00000 0.00783 0.00798 2.08165 A22 2.06461 -0.00004 0.00000 -0.00368 -0.00354 2.06107 A23 1.17535 -0.00069 0.00000 -0.01451 -0.01421 1.16114 A24 1.46228 -0.00067 0.00000 0.00177 0.00164 1.46392 A25 1.16698 -0.00055 0.00000 0.01355 0.01379 1.18077 A26 1.45738 -0.00066 0.00000 -0.00748 -0.00787 1.44951 D1 2.99636 -0.00003 0.00000 0.00855 0.00845 3.00482 D2 0.09123 0.00000 0.00000 0.01032 0.01032 0.10155 D3 -0.59021 -0.00004 0.00000 -0.01566 -0.01578 -0.60600 D4 2.78784 -0.00001 0.00000 -0.01390 -0.01392 2.77392 D5 -1.79855 -0.00019 0.00000 -0.00712 -0.00702 -1.80556 D6 -1.42916 0.00013 0.00000 -0.02086 -0.02107 -1.45023 D7 1.76629 -0.00024 0.00000 0.01404 0.01404 1.78034 D8 2.13568 0.00008 0.00000 0.00031 -0.00001 2.13567 D9 -0.09065 0.00002 0.00000 -0.01114 -0.01101 -0.10166 D10 -2.99715 0.00017 0.00000 0.00375 0.00398 -2.99318 D11 -2.77809 -0.00013 0.00000 -0.03331 -0.03330 -2.81139 D12 0.59859 0.00002 0.00000 -0.01841 -0.01832 0.58028 D13 1.79900 0.00023 0.00000 -0.00530 -0.00542 1.79358 D14 1.43431 -0.00002 0.00000 -0.02556 -0.02503 1.40929 D15 -1.77427 0.00044 0.00000 0.01877 0.01866 -1.75561 D16 -2.13896 0.00018 0.00000 -0.00149 -0.00095 -2.13991 D17 0.00447 -0.00001 0.00000 -0.10515 -0.10514 -0.10067 D18 2.67750 -0.00010 0.00000 -0.04731 -0.04685 2.63066 D19 -2.25574 0.00026 0.00000 -0.06223 -0.06258 -2.31833 D20 -2.67392 0.00012 0.00000 -0.05311 -0.05340 -2.72733 D21 -0.00089 0.00003 0.00000 0.00472 0.00489 0.00400 D22 1.34905 0.00039 0.00000 -0.01019 -0.01085 1.33820 D23 2.26818 -0.00042 0.00000 -0.07936 -0.07915 2.18904 D24 -1.34196 -0.00050 0.00000 -0.02153 -0.02086 -1.36282 D25 0.00797 -0.00015 0.00000 -0.03644 -0.03660 -0.02862 D26 0.25995 -0.00036 0.00000 0.05894 0.05905 0.31899 D27 -2.02511 -0.00030 0.00000 0.02870 0.02915 -1.99596 D28 2.01363 0.00045 0.00000 0.03394 0.03370 2.04733 D29 -0.27180 0.00045 0.00000 0.07315 0.07277 -0.19903 D30 0.00500 -0.00011 0.00000 -0.01726 -0.01726 -0.01226 D31 2.91132 -0.00013 0.00000 -0.01751 -0.01759 2.89373 D32 -2.90281 0.00002 0.00000 -0.00188 -0.00175 -2.90456 D33 0.00351 0.00000 0.00000 -0.00213 -0.00208 0.00142 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.099110 0.001800 NO RMS Displacement 0.035465 0.001200 NO Predicted change in Energy=-5.093421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267245 0.035851 0.030850 2 6 0 -0.265528 0.054859 2.859374 3 6 0 1.800786 -0.025565 0.754679 4 1 0 2.017263 -0.905908 0.184747 5 1 0 2.038797 0.894409 0.260580 6 6 0 1.826821 -0.069198 2.129588 7 1 0 1.972532 -1.004304 2.629110 8 1 0 2.078491 0.806855 2.704130 9 1 0 -0.161160 -0.021591 3.926103 10 1 0 -0.165053 -0.058091 -1.034780 11 6 0 -0.855728 -0.956533 2.149434 12 1 0 -1.122078 -1.859630 2.667478 13 6 0 -0.852643 -0.973208 0.753910 14 1 0 -1.118224 -1.888646 0.258367 15 1 0 -0.295314 1.051691 0.383946 16 1 0 -0.252803 1.059937 2.487271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828588 0.000000 3 C 2.191906 2.950570 0.000000 4 H 2.475796 3.645249 1.070835 0.000000 5 H 2.471382 3.573303 1.071045 1.802042 0.000000 6 C 2.966622 2.219438 1.375847 2.125737 2.113448 7 H 3.584617 2.486717 2.121536 2.446752 3.036353 8 H 3.639141 2.466582 2.137850 3.047063 2.445441 9 H 3.897121 1.074545 3.729233 4.418743 4.372063 10 H 1.074633 3.897087 2.658523 2.639800 2.728034 11 C 2.412371 1.369403 3.141513 3.480895 3.920718 12 H 3.357886 2.106127 3.945343 4.114486 4.834152 13 C 1.372482 2.415492 2.817572 2.926574 3.477326 14 H 2.116511 3.357013 3.498288 3.286711 4.208585 15 H 1.075824 2.668765 2.385699 3.036426 2.342655 16 H 2.661384 1.071823 2.897830 3.784093 3.199529 6 7 8 9 10 6 C 0.000000 7 H 1.070129 0.000000 8 H 1.077453 1.815806 0.000000 9 H 2.679889 2.683386 2.682458 0.000000 10 H 3.739105 4.346111 4.445342 4.961019 0.000000 11 C 2.825567 2.869046 3.467977 2.124404 3.379859 12 H 3.491558 3.210867 4.165949 2.426085 4.227074 13 C 3.144718 3.391011 3.945064 3.383272 2.123589 14 H 3.935117 3.994403 4.844220 4.225417 2.435507 15 H 2.967678 3.796182 3.328385 3.703621 1.805926 16 H 2.393265 3.038638 2.354997 1.802314 3.696286 11 12 13 14 15 11 C 0.000000 12 H 1.074662 0.000000 13 C 1.395627 2.126049 0.000000 14 H 2.124587 2.409289 1.074301 0.000000 15 H 2.732027 3.791286 2.132535 3.055902 0.000000 16 H 2.131619 3.051555 2.738252 3.796196 2.103771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423316 1.417727 0.483005 2 6 0 -0.427638 -1.410788 0.502998 3 6 0 1.524049 0.685202 -0.206653 4 1 0 1.463593 1.254617 -1.111529 5 1 0 2.033793 1.177873 0.596201 6 6 0 1.529791 -0.689784 -0.254978 7 1 0 1.380775 -1.189490 -1.189464 8 1 0 2.034677 -1.265783 0.502795 9 1 0 -0.356054 -2.477913 0.399231 10 1 0 -0.350280 2.482958 0.361423 11 6 0 -1.295650 -0.697901 -0.280336 12 1 0 -1.827321 -1.214404 -1.058441 13 6 0 -1.292003 0.697605 -0.298349 14 1 0 -1.822497 1.194682 -1.089307 15 1 0 -0.141165 1.064289 1.459155 16 1 0 -0.106915 -1.039201 1.455817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4376651 3.6318780 2.3561586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5280771495 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) = -231.602879479 A.U. after 14 cycles Convg = 0.3775D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885659 0.002599828 0.001373152 2 6 0.001443290 0.002631909 0.000061416 3 6 0.003728327 0.000923163 -0.000646528 4 1 -0.001643280 -0.000944580 0.000543054 5 1 0.000415335 0.002139464 -0.001638086 6 6 -0.005422646 0.000328958 0.002830486 7 1 0.002099552 0.000058206 0.000606468 8 1 -0.000140136 -0.002255775 -0.002697871 9 1 -0.000434437 -0.000814675 -0.000159476 10 1 0.000417133 -0.000398584 0.000200682 11 6 0.000732502 -0.001738306 -0.001208880 12 1 -0.000715262 0.000012892 -0.000272681 13 6 0.000306313 0.001529371 0.002352645 14 1 0.000108759 0.000268070 -0.000532906 15 1 0.000457065 -0.003454952 -0.000413363 16 1 -0.000466857 -0.000884989 -0.000398113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422646 RMS 0.001634864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003343919 RMS 0.000880409 Search for a saddle point. Step number 27 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 Eigenvalues --- -0.08692 0.00725 0.00898 0.01765 0.01817 Eigenvalues --- 0.02243 0.02434 0.02923 0.03264 0.03699 Eigenvalues --- 0.04087 0.04447 0.06343 0.07247 0.08396 Eigenvalues --- 0.08972 0.10550 0.11014 0.11270 0.11885 Eigenvalues --- 0.12586 0.13536 0.17352 0.18476 0.19318 Eigenvalues --- 0.21049 0.24982 0.25790 0.30571 0.31382 Eigenvalues --- 0.35747 0.38997 0.40226 0.40302 0.40480 Eigenvalues --- 0.40553 0.40635 0.41198 0.53296 0.58621 Eigenvalues --- 0.61314 0.689991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00993 -0.12323 0.01037 0.01042 -0.11927 R6 R7 R8 R9 R10 1 0.01451 -0.01502 -0.10089 -0.18808 0.22847 R11 R12 R13 R14 R15 1 -0.03309 -0.01189 -0.08247 0.26136 -0.02415 R16 R17 R18 A1 A2 1 0.00071 0.20719 0.00095 0.04356 0.04637 A3 A4 A5 A6 A7 1 -0.02657 0.03730 0.02310 -0.00587 -0.05452 A8 A9 A10 A11 A12 1 0.09564 -0.21376 0.11713 0.01030 0.08372 A13 A14 A15 A16 A17 1 0.10751 0.03931 -0.07807 -0.20083 -0.00842 A18 A19 A20 A21 A22 1 0.04972 -0.04011 0.04367 -0.00365 -0.03791 A23 A24 A25 A26 D1 1 0.21921 0.14625 0.21382 0.15208 0.00796 D2 D3 D4 D5 D6 1 0.00293 0.17508 0.17006 0.06885 0.06795 D7 D8 D9 D10 D11 1 -0.09008 -0.09098 0.00294 0.00341 -0.15042 D12 D13 D14 D15 D16 1 -0.14995 -0.05799 -0.04204 0.09060 0.10655 D17 D18 D19 D20 D21 1 0.03586 0.33541 0.21465 -0.28918 0.01038 D22 D23 D24 D25 D26 1 -0.11039 -0.17756 0.12199 0.00123 -0.01720 D27 D28 D29 D30 D31 1 0.00305 -0.03075 -0.05216 0.00080 0.01013 D32 D33 1 -0.00304 0.00629 RFO step: Lambda0=2.635185104D-05 Lambda=-6.24467255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02632945 RMS(Int)= 0.00052708 Iteration 2 RMS(Cart)= 0.00054761 RMS(Int)= 0.00021042 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 -0.00012 0.00000 -0.00029 -0.00029 2.03047 R2 2.59361 -0.00094 0.00000 -0.00368 -0.00365 2.58997 R3 2.03301 -0.00334 0.00000 -0.00856 -0.00856 2.02445 R4 2.03060 -0.00014 0.00000 -0.00008 -0.00008 2.03052 R5 2.58780 0.00018 0.00000 0.00202 0.00202 2.58982 R6 2.02545 -0.00074 0.00000 0.00086 0.00084 2.02630 R7 2.02359 0.00016 0.00000 -0.00009 -0.00009 2.02350 R8 2.02398 0.00237 0.00000 0.00478 0.00480 2.02878 R9 2.59997 0.00092 0.00000 0.00076 0.00074 2.60071 R10 4.50832 -0.00064 0.00000 0.00641 0.00607 4.51438 R11 4.42698 0.00031 0.00000 -0.00401 -0.00366 4.42331 R12 2.02225 0.00052 0.00000 0.00094 0.00094 2.02319 R13 2.03609 -0.00293 0.00000 -0.00994 -0.00991 2.02618 R14 4.52262 -0.00048 0.00000 0.00388 0.00344 4.52605 R15 4.45030 -0.00026 0.00000 0.00034 0.00076 4.45106 R16 2.03082 0.00003 0.00000 -0.00029 -0.00029 2.03053 R17 2.63735 -0.00216 0.00000 -0.00283 -0.00280 2.63455 R18 2.03013 -0.00001 0.00000 0.00033 0.00033 2.03047 A1 2.09290 -0.00058 0.00000 -0.00023 -0.00021 2.09269 A2 1.99378 0.00020 0.00000 0.00428 0.00427 1.99806 A3 2.10619 0.00044 0.00000 0.00375 0.00355 2.10974 A4 2.09899 -0.00058 0.00000 -0.00666 -0.00655 2.09244 A5 1.99348 0.00103 0.00000 0.00366 0.00368 1.99715 A6 2.11496 -0.00051 0.00000 -0.00189 -0.00210 2.11287 A7 1.99950 0.00018 0.00000 0.00896 0.00859 2.00809 A8 2.09667 -0.00036 0.00000 -0.00007 -0.00064 2.09603 A9 2.05571 0.00035 0.00000 -0.00039 -0.00057 2.05513 A10 2.07607 0.00071 0.00000 0.01448 0.01422 2.09029 A11 1.75813 -0.00117 0.00000 -0.03237 -0.03250 1.72563 A12 2.09065 0.00085 0.00000 0.00557 0.00496 2.09561 A13 2.10774 -0.00180 0.00000 -0.01846 -0.01865 2.08909 A14 1.68902 0.00031 0.00000 0.03085 0.03066 1.71968 A15 2.01504 0.00035 0.00000 -0.00505 -0.00536 2.00967 A16 2.04972 0.00016 0.00000 0.00434 0.00406 2.05378 A17 2.06868 0.00112 0.00000 0.00609 0.00618 2.07485 A18 2.12500 -0.00130 0.00000 -0.00405 -0.00428 2.12071 A19 2.06295 0.00025 0.00000 0.00054 0.00061 2.06356 A20 2.11641 0.00090 0.00000 0.00385 0.00366 2.12008 A21 2.08165 -0.00105 0.00000 -0.00721 -0.00713 2.07452 A22 2.06107 0.00017 0.00000 0.00307 0.00315 2.06422 A23 1.16114 -0.00007 0.00000 0.01258 0.01277 1.17391 A24 1.46392 0.00016 0.00000 -0.00133 -0.00150 1.46242 A25 1.18077 -0.00078 0.00000 -0.00879 -0.00861 1.17216 A26 1.44951 -0.00077 0.00000 0.00674 0.00653 1.45604 D1 3.00482 -0.00006 0.00000 -0.00542 -0.00548 2.99934 D2 0.10155 -0.00016 0.00000 -0.00436 -0.00437 0.09719 D3 -0.60600 0.00012 0.00000 0.01475 0.01469 -0.59131 D4 2.77392 0.00003 0.00000 0.01581 0.01580 2.78973 D5 -1.80556 0.00012 0.00000 0.00731 0.00740 -1.79816 D6 -1.45023 0.00070 0.00000 0.02065 0.02049 -1.42974 D7 1.78034 0.00015 0.00000 -0.01064 -0.01062 1.76972 D8 2.13567 0.00073 0.00000 0.00270 0.00247 2.13814 D9 -0.10166 0.00036 0.00000 0.00858 0.00864 -0.09302 D10 -2.99318 -0.00001 0.00000 -0.00346 -0.00336 -2.99654 D11 -2.81139 0.00028 0.00000 0.02097 0.02098 -2.79042 D12 0.58028 -0.00009 0.00000 0.00893 0.00897 0.58925 D13 1.79358 0.00004 0.00000 0.00368 0.00362 1.79721 D14 1.40929 0.00078 0.00000 0.01836 0.01861 1.42789 D15 -1.75561 -0.00023 0.00000 -0.01031 -0.01037 -1.76598 D16 -2.13991 0.00051 0.00000 0.00437 0.00462 -2.13529 D17 -0.10067 0.00184 0.00000 0.08796 0.08799 -0.01268 D18 2.63066 0.00024 0.00000 0.03653 0.03685 2.66751 D19 -2.31833 0.00089 0.00000 0.05422 0.05394 -2.26438 D20 -2.72733 0.00065 0.00000 0.03502 0.03477 -2.69256 D21 0.00400 -0.00095 0.00000 -0.01641 -0.01637 -0.01237 D22 1.33820 -0.00031 0.00000 0.00128 0.00072 1.33892 D23 2.18904 0.00095 0.00000 0.05703 0.05726 2.24629 D24 -1.36282 -0.00065 0.00000 0.00560 0.00612 -1.35670 D25 -0.02862 0.00000 0.00000 0.02329 0.02322 -0.00541 D26 0.31899 -0.00078 0.00000 -0.05076 -0.05062 0.26837 D27 -1.99596 0.00049 0.00000 -0.02155 -0.02139 -2.01735 D28 2.04733 0.00095 0.00000 -0.02084 -0.02098 2.02634 D29 -0.19903 -0.00045 0.00000 -0.05381 -0.05400 -0.25304 D30 -0.01226 0.00033 0.00000 0.01359 0.01359 0.00134 D31 2.89373 0.00026 0.00000 0.01118 0.01113 2.90486 D32 -2.90456 -0.00016 0.00000 0.00082 0.00089 -2.90367 D33 0.00142 -0.00023 0.00000 -0.00159 -0.00157 -0.00015 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.073430 0.001800 NO RMS Displacement 0.026361 0.001200 NO Predicted change in Energy=-3.079600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270700 0.048120 0.036147 2 6 0 -0.266032 0.043972 2.862045 3 6 0 1.815187 -0.042128 0.755159 4 1 0 2.003076 -0.944766 0.210613 5 1 0 2.049222 0.863660 0.228508 6 6 0 1.819431 -0.052853 2.131347 7 1 0 1.999130 -0.966271 2.660136 8 1 0 2.067737 0.841122 2.668736 9 1 0 -0.159805 -0.047078 3.927401 10 1 0 -0.171211 -0.037729 -1.030264 11 6 0 -0.853309 -0.965921 2.145516 12 1 0 -1.121492 -1.874282 2.652984 13 6 0 -0.856409 -0.963710 0.751378 14 1 0 -1.126616 -1.870148 0.241616 15 1 0 -0.277213 1.055075 0.401755 16 1 0 -0.272083 1.053865 2.501709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825905 0.000000 3 C 2.208178 2.962744 0.000000 4 H 2.487231 3.627195 1.070789 0.000000 5 H 2.466607 3.601084 1.073586 1.809103 0.000000 6 C 2.961200 2.211889 1.376236 2.125665 2.124523 7 H 3.614753 2.488437 2.125279 2.449621 3.043678 8 H 3.609385 2.473720 2.122660 3.039070 2.440403 9 H 3.893998 1.074503 3.736808 4.392996 4.403528 10 H 1.074477 3.894321 2.670867 2.662708 2.706905 11 C 2.411877 1.370472 3.147596 3.450107 3.930264 12 H 3.356682 2.110739 3.947482 4.073341 4.840232 13 C 1.370551 2.412236 2.826084 2.910230 3.472084 14 H 2.110583 3.357248 3.501370 3.263781 4.190445 15 H 1.071294 2.659977 2.388909 3.039015 2.340717 16 H 2.662804 1.072270 2.933996 3.797367 3.254547 6 7 8 9 10 6 C 0.000000 7 H 1.070626 0.000000 8 H 1.072210 1.808714 0.000000 9 H 2.672681 2.666811 2.708335 0.000000 10 H 3.736130 4.380825 4.412240 4.957687 0.000000 11 C 2.824436 2.898490 3.474431 2.121399 3.378221 12 H 3.498391 3.250050 4.188657 2.426449 4.224012 13 C 3.145488 3.434744 3.935010 3.378253 2.121600 14 H 3.943709 4.054199 4.842085 4.224135 2.426569 15 H 2.935117 3.790496 3.268603 3.695768 1.804476 16 H 2.395084 3.043757 2.355401 1.804793 3.698187 11 12 13 14 15 11 C 0.000000 12 H 1.074508 0.000000 13 C 1.394143 2.124975 0.000000 14 H 2.125361 2.411377 1.074477 0.000000 15 H 2.730753 3.789719 2.129130 3.050256 0.000000 16 H 2.131721 3.052610 2.734174 3.793166 2.099961 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421445 1.414699 0.491785 2 6 0 -0.434586 -1.411173 0.495500 3 6 0 1.533877 0.682065 -0.226554 4 1 0 1.441336 1.224204 -1.145308 5 1 0 2.035474 1.208370 0.563377 6 6 0 1.526706 -0.694134 -0.233637 7 1 0 1.416883 -1.225269 -1.156717 8 1 0 2.032154 -1.231955 0.544119 9 1 0 -0.367259 -2.477313 0.379871 10 1 0 -0.346638 2.480329 0.376307 11 6 0 -1.297164 -0.692171 -0.290113 12 1 0 -1.831961 -1.199075 -1.072166 13 6 0 -1.291390 0.701959 -0.291546 14 1 0 -1.821653 1.212279 -1.074422 15 1 0 -0.123356 1.050455 1.454146 16 1 0 -0.130969 -1.049488 1.458185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419717 3.6219268 2.3531849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4858218335 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) = -231.603183562 A.U. after 12 cycles Convg = 0.5873D-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 6 -0.000388643 0.000250677 -0.000224252 2 6 0.000223404 0.000696208 0.000264385 3 6 -0.000493452 0.000180220 -0.000132377 4 1 -0.000416696 -0.000226769 0.000117296 5 1 0.000615244 0.000119927 0.000181144 6 6 -0.000798889 -0.000374349 -0.000700582 7 1 0.000189934 -0.000203166 -0.000139831 8 1 0.000032079 0.001002236 0.000667518 9 1 -0.000060722 -0.000122456 -0.000059332 10 1 0.000083664 -0.000135432 0.000070066 11 6 0.000216548 0.000278107 -0.000094521 12 1 -0.000059311 0.000068629 0.000055149 13 6 0.000505673 0.000099416 -0.000048929 14 1 -0.000111644 0.000007935 0.000035561 15 1 0.000233641 -0.000429518 0.000314503 16 1 0.000229171 -0.001211663 -0.000305797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211663 RMS 0.000383913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001160651 RMS 0.000229877 Search for a saddle point. Step number 28 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.09123 0.00717 0.00852 0.01788 0.01831 Eigenvalues --- 0.02401 0.02524 0.02840 0.03215 0.03672 Eigenvalues --- 0.04188 0.04411 0.06156 0.06893 0.08394 Eigenvalues --- 0.09055 0.10489 0.10991 0.11310 0.11638 Eigenvalues --- 0.12544 0.13579 0.17398 0.18525 0.19302 Eigenvalues --- 0.19990 0.24966 0.26136 0.30564 0.32075 Eigenvalues --- 0.35814 0.38894 0.40228 0.40305 0.40479 Eigenvalues --- 0.40553 0.40636 0.41148 0.53294 0.58650 Eigenvalues --- 0.61346 0.685461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00933 -0.12613 0.01035 0.01041 -0.12120 R6 R7 R8 R9 R10 1 0.01280 -0.01429 -0.09934 -0.18940 0.23591 R11 R12 R13 R14 R15 1 -0.04896 -0.01096 -0.07503 0.30048 -0.03895 R16 R17 R18 A1 A2 1 0.00092 0.20725 0.00091 0.03724 0.04811 A3 A4 A5 A6 A7 1 -0.02984 0.03267 0.01594 0.00082 -0.04324 A8 A9 A10 A11 A12 1 0.08055 -0.20108 0.10119 0.01673 0.08080 A13 A14 A15 A16 A17 1 0.10851 0.03922 -0.05167 -0.19888 -0.01163 A18 A19 A20 A21 A22 1 0.05208 -0.04023 0.04203 0.00195 -0.03899 A23 A24 A25 A26 D1 1 0.21960 0.15096 0.20710 0.15172 0.01316 D2 D3 D4 D5 D6 1 -0.00547 0.16792 0.14928 0.06579 0.05739 D7 D8 D9 D10 D11 1 -0.07983 -0.08823 0.00145 0.00608 -0.13137 D12 D13 D14 D15 D16 1 -0.12673 -0.05080 -0.03377 0.07953 0.09657 D17 D18 D19 D20 D21 1 0.01846 0.34187 0.19582 -0.30963 0.01378 D22 D23 D24 D25 D26 1 -0.13227 -0.18169 0.14173 -0.00432 -0.00791 D27 D28 D29 D30 D31 1 0.00602 -0.04116 -0.04977 -0.00548 0.01839 D32 D33 1 -0.00454 0.01934 RFO step: Lambda0=2.194420157D-06 Lambda=-3.87097801D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673247 RMS(Int)= 0.00003084 Iteration 2 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00005 0.00000 -0.00008 -0.00008 2.03038 R2 2.58997 -0.00034 0.00000 -0.00093 -0.00093 2.58904 R3 2.02445 -0.00016 0.00000 0.00016 0.00017 2.02462 R4 2.03052 -0.00005 0.00000 -0.00027 -0.00027 2.03025 R5 2.58982 -0.00033 0.00000 -0.00075 -0.00075 2.58907 R6 2.02630 -0.00073 0.00000 -0.00223 -0.00223 2.02406 R7 2.02350 0.00006 0.00000 -0.00038 -0.00038 2.02312 R8 2.02878 0.00016 0.00000 -0.00002 -0.00002 2.02876 R9 2.60071 -0.00020 0.00000 -0.00059 -0.00059 2.60012 R10 4.51438 -0.00050 0.00000 -0.00446 -0.00447 4.50992 R11 4.42331 0.00015 0.00000 0.00335 0.00335 4.42666 R12 2.02319 0.00014 0.00000 0.00046 0.00046 2.02365 R13 2.02618 0.00116 0.00000 0.00661 0.00662 2.03280 R14 4.52605 -0.00056 0.00000 -0.00338 -0.00338 4.52267 R15 4.45106 -0.00009 0.00000 -0.00057 -0.00057 4.45049 R16 2.03053 -0.00002 0.00000 -0.00007 -0.00007 2.03045 R17 2.63455 -0.00011 0.00000 0.00065 0.00065 2.63520 R18 2.03047 0.00000 0.00000 0.00007 0.00007 2.03053 A1 2.09269 -0.00002 0.00000 0.00035 0.00034 2.09303 A2 1.99806 0.00016 0.00000 0.00154 0.00153 1.99958 A3 2.10974 -0.00008 0.00000 0.00082 0.00081 2.11055 A4 2.09244 -0.00004 0.00000 0.00096 0.00097 2.09341 A5 1.99715 0.00020 0.00000 0.00179 0.00179 1.99894 A6 2.11287 -0.00018 0.00000 -0.00421 -0.00423 2.10864 A7 2.00809 0.00025 0.00000 0.00529 0.00529 2.01338 A8 2.09603 0.00002 0.00000 -0.00040 -0.00040 2.09563 A9 2.05513 -0.00010 0.00000 -0.00184 -0.00184 2.05329 A10 2.09029 -0.00034 0.00000 -0.00334 -0.00334 2.08695 A11 1.72563 -0.00007 0.00000 -0.00460 -0.00463 1.72099 A12 2.09561 -0.00010 0.00000 -0.00137 -0.00138 2.09424 A13 2.08909 0.00008 0.00000 0.00110 0.00110 2.09019 A14 1.71968 0.00003 0.00000 0.00221 0.00220 1.72188 A15 2.00967 0.00000 0.00000 -0.00118 -0.00119 2.00849 A16 2.05378 -0.00001 0.00000 0.00070 0.00071 2.05449 A17 2.07485 -0.00010 0.00000 0.00018 0.00018 2.07504 A18 2.12071 0.00008 0.00000 -0.00095 -0.00096 2.11975 A19 2.06356 0.00002 0.00000 0.00085 0.00085 2.06441 A20 2.12008 -0.00005 0.00000 0.00023 0.00023 2.12031 A21 2.07452 0.00009 0.00000 0.00027 0.00027 2.07479 A22 2.06422 -0.00003 0.00000 -0.00082 -0.00082 2.06341 A23 1.17391 -0.00019 0.00000 0.00496 0.00497 1.17888 A24 1.46242 -0.00006 0.00000 0.00263 0.00263 1.46504 A25 1.17216 -0.00014 0.00000 0.00181 0.00181 1.17397 A26 1.45604 -0.00005 0.00000 0.00441 0.00441 1.46045 D1 2.99934 -0.00007 0.00000 -0.00231 -0.00232 2.99703 D2 0.09719 -0.00014 0.00000 -0.00066 -0.00066 0.09653 D3 -0.59131 0.00011 0.00000 0.00502 0.00501 -0.58629 D4 2.78973 0.00003 0.00000 0.00667 0.00667 2.79639 D5 -1.79816 0.00000 0.00000 0.00272 0.00272 -1.79544 D6 -1.42974 -0.00002 0.00000 0.00446 0.00445 -1.42529 D7 1.76972 -0.00013 0.00000 -0.00396 -0.00396 1.76576 D8 2.13814 -0.00014 0.00000 -0.00222 -0.00223 2.13591 D9 -0.09302 0.00005 0.00000 -0.00363 -0.00363 -0.09665 D10 -2.99654 0.00000 0.00000 -0.00414 -0.00414 -3.00067 D11 -2.79042 0.00005 0.00000 -0.00028 -0.00028 -2.79070 D12 0.58925 0.00000 0.00000 -0.00079 -0.00079 0.58846 D13 1.79721 0.00024 0.00000 -0.00023 -0.00023 1.79697 D14 1.42789 -0.00010 0.00000 -0.00011 -0.00010 1.42779 D15 -1.76598 0.00019 0.00000 -0.00350 -0.00350 -1.76948 D16 -2.13529 -0.00015 0.00000 -0.00338 -0.00337 -2.13866 D17 -0.01268 0.00018 0.00000 0.01826 0.01825 0.00557 D18 2.66751 0.00011 0.00000 0.01438 0.01438 2.68189 D19 -2.26438 0.00024 0.00000 0.01632 0.01632 -2.24806 D20 -2.69256 0.00028 0.00000 0.01310 0.01309 -2.67947 D21 -0.01237 0.00021 0.00000 0.00922 0.00922 -0.00315 D22 1.33892 0.00033 0.00000 0.01116 0.01116 1.35008 D23 2.24629 0.00000 0.00000 0.01148 0.01148 2.25777 D24 -1.35670 -0.00007 0.00000 0.00760 0.00761 -1.34909 D25 -0.00541 0.00006 0.00000 0.00955 0.00954 0.00414 D26 0.26837 -0.00020 0.00000 -0.01414 -0.01413 0.25424 D27 -2.01735 -0.00010 0.00000 -0.00857 -0.00856 -2.02592 D28 2.02634 0.00028 0.00000 -0.00541 -0.00542 2.02092 D29 -0.25304 0.00040 0.00000 -0.00588 -0.00589 -0.25893 D30 0.00134 -0.00004 0.00000 0.00311 0.00311 0.00444 D31 2.90486 0.00005 0.00000 0.00161 0.00160 2.90646 D32 -2.90367 -0.00007 0.00000 0.00269 0.00269 -2.90097 D33 -0.00015 0.00002 0.00000 0.00119 0.00119 0.00104 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.023236 0.001800 NO RMS Displacement 0.006740 0.001200 NO Predicted change in Energy=-1.830796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272763 0.050569 0.036590 2 6 0 -0.265505 0.039820 2.861496 3 6 0 1.816226 -0.046022 0.755603 4 1 0 1.994543 -0.954258 0.217582 5 1 0 2.055252 0.856668 0.225904 6 6 0 1.820898 -0.047498 2.131518 7 1 0 2.008114 -0.956839 2.665198 8 1 0 2.066411 0.853418 2.665585 9 1 0 -0.159719 -0.051149 3.926760 10 1 0 -0.173511 -0.032854 -1.029992 11 6 0 -0.853554 -0.968459 2.144087 12 1 0 -1.120378 -1.878114 2.649871 13 6 0 -0.859253 -0.961690 0.749628 14 1 0 -1.131334 -1.866653 0.238169 15 1 0 -0.271726 1.055964 0.406775 16 1 0 -0.274787 1.048024 2.500014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824937 0.000000 3 C 2.211376 2.962390 0.000000 4 H 2.486586 3.617498 1.070587 0.000000 5 H 2.470888 3.605482 1.073576 1.811962 0.000000 6 C 2.963403 2.212142 1.375923 2.124974 2.122216 7 H 3.623100 2.490222 2.124373 2.447655 3.039932 8 H 3.609421 2.477530 2.125938 3.043940 2.439708 9 H 3.893141 1.074361 3.736391 4.383429 4.407557 10 H 1.074433 3.893254 2.673495 2.665686 2.708488 11 C 2.411904 1.370074 3.147460 3.438500 3.933404 12 H 3.356711 2.110465 3.945687 4.058605 4.841412 13 C 1.370059 2.411544 2.827838 2.902977 3.474917 14 H 2.110336 3.356508 3.502933 3.256378 4.191772 15 H 1.071382 2.656736 2.386545 3.035253 2.342489 16 H 2.657703 1.071089 2.934662 3.790579 3.261484 6 7 8 9 10 6 C 0.000000 7 H 1.070872 0.000000 8 H 1.075710 1.811195 0.000000 9 H 2.673154 2.666705 2.713754 0.000000 10 H 3.738051 4.389495 4.411351 4.956804 0.000000 11 C 2.828608 2.908752 3.481004 2.121506 3.378253 12 H 3.502991 3.261356 4.197277 2.427161 4.224089 13 C 3.150964 3.448365 3.940179 3.378254 2.121326 14 H 3.950920 4.071163 4.849402 4.224428 2.426617 15 H 2.927702 3.788076 3.257319 3.691685 1.805401 16 H 2.393293 3.042762 2.355099 1.804723 3.693169 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 C 1.394487 2.125780 0.000000 14 H 2.125191 2.411755 1.074512 0.000000 15 H 2.730397 3.789526 2.129241 3.051073 0.000000 16 H 2.127877 3.049551 2.728444 3.787474 2.093257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433674 -1.411019 0.493480 2 6 0 0.423592 1.413900 0.492896 3 6 0 -1.528323 -0.693425 -0.231650 4 1 0 -1.420371 -1.227336 -1.153302 5 1 0 -2.029673 -1.227570 0.553144 6 6 0 -1.535461 0.682476 -0.228700 7 1 0 -1.438093 1.220252 -1.149614 8 1 0 -2.044875 1.212088 0.556896 9 1 0 0.348103 2.479484 0.378508 10 1 0 0.366972 -2.477285 0.379316 11 6 0 1.292385 0.701758 -0.291423 12 1 0 1.822388 1.212045 -1.074486 13 6 0 1.298932 -0.692712 -0.289097 14 1 0 1.834833 -1.199674 -1.070362 15 1 0 0.125681 -1.045558 1.452353 16 1 0 0.126242 1.047697 1.454514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454194 3.6160671 2.3509673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4497702163 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) = -231.603193215 A.U. after 14 cycles Convg = 0.3977D-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 6 -0.000528504 0.000426485 -0.000192733 2 6 -0.000559458 0.000107375 0.000441589 3 6 -0.000221043 0.000633918 0.000765850 4 1 0.000092789 -0.000030428 -0.000070779 5 1 0.000215368 -0.000170943 -0.000408084 6 6 0.000313809 0.000913573 0.000335555 7 1 -0.000363595 -0.000073096 0.000023319 8 1 -0.000473587 -0.001111932 -0.000801215 9 1 0.000081385 -0.000130071 -0.000024325 10 1 0.000012737 -0.000031438 0.000062271 11 6 0.000437101 0.000270136 0.000321867 12 1 -0.000129002 0.000013927 -0.000041373 13 6 0.000777411 -0.000114636 -0.000177552 14 1 -0.000139147 0.000074822 -0.000044115 15 1 0.000005516 -0.000533848 0.000074705 16 1 0.000478222 -0.000243841 -0.000264980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111932 RMS 0.000391004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001256904 RMS 0.000211259 Search for a saddle point. Step number 29 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.09550 0.00645 0.00881 0.01716 0.01847 Eigenvalues --- 0.02187 0.02442 0.02681 0.03199 0.03683 Eigenvalues --- 0.04032 0.04901 0.05342 0.06823 0.08558 Eigenvalues --- 0.09142 0.10465 0.11108 0.11312 0.11449 Eigenvalues --- 0.12629 0.13587 0.17535 0.18527 0.19095 Eigenvalues --- 0.19561 0.24971 0.26455 0.30560 0.32596 Eigenvalues --- 0.35874 0.38698 0.40229 0.40306 0.40480 Eigenvalues --- 0.40555 0.40637 0.41101 0.53279 0.58666 Eigenvalues --- 0.61357 0.678911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00772 -0.12857 0.00383 0.00943 -0.12421 R6 R7 R8 R9 R10 1 0.00785 -0.01269 -0.09705 -0.19070 0.22829 R11 R12 R13 R14 R15 1 -0.04461 -0.00928 -0.07865 0.28921 -0.04144 R16 R17 R18 A1 A2 1 0.00082 0.20751 0.00093 0.03401 0.05216 A3 A4 A5 A6 A7 1 -0.02640 0.03123 0.02122 -0.00329 -0.03296 A8 A9 A10 A11 A12 1 0.07076 -0.19672 0.10328 0.00444 0.07407 A13 A14 A15 A16 A17 1 0.10003 0.05013 -0.04535 -0.19410 -0.00925 A18 A19 A20 A21 A22 1 0.05100 -0.04002 0.04336 0.00285 -0.03880 A23 A24 A25 A26 D1 1 0.22851 0.15450 0.20910 0.15955 0.01344 D2 D3 D4 D5 D6 1 -0.01666 0.18276 0.15267 0.06848 0.06492 D7 D8 D9 D10 D11 1 -0.08935 -0.09291 0.00703 0.00420 -0.12496 D12 D13 D14 D15 D16 1 -0.12780 -0.04957 -0.02770 0.07859 0.10045 D17 D18 D19 D20 D21 1 0.05299 0.35337 0.21887 -0.28671 0.01367 D22 D23 D24 D25 D26 1 -0.12083 -0.15835 0.14203 0.00753 -0.03634 D27 D28 D29 D30 D31 1 -0.00444 -0.04793 -0.05935 -0.00461 0.03076 D32 D33 1 -0.01138 0.02399 RFO step: Lambda0=1.366450363D-06 Lambda=-2.62999006D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371774 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 -0.00006 0.00000 -0.00027 -0.00027 2.03011 R2 2.58904 -0.00022 0.00000 0.00064 0.00064 2.58968 R3 2.02462 -0.00038 0.00000 -0.00155 -0.00155 2.02307 R4 2.03025 -0.00001 0.00000 -0.00021 -0.00021 2.03004 R5 2.58907 -0.00037 0.00000 -0.00028 -0.00028 2.58878 R6 2.02406 -0.00001 0.00000 -0.00058 -0.00057 2.02349 R7 2.02312 0.00008 0.00000 0.00047 0.00047 2.02359 R8 2.02876 0.00010 0.00000 0.00056 0.00056 2.02933 R9 2.60012 -0.00025 0.00000 0.00079 0.00079 2.60090 R10 4.50992 -0.00014 0.00000 -0.00317 -0.00316 4.50676 R11 4.42666 0.00015 0.00000 0.00453 0.00453 4.43119 R12 2.02365 0.00001 0.00000 0.00000 0.00000 2.02366 R13 2.03280 -0.00126 0.00000 -0.00489 -0.00488 2.02792 R14 4.52267 -0.00021 0.00000 -0.01023 -0.01023 4.51244 R15 4.45049 -0.00031 0.00000 0.00305 0.00304 4.45354 R16 2.03045 0.00000 0.00000 -0.00005 -0.00005 2.03041 R17 2.63520 0.00024 0.00000 -0.00035 -0.00035 2.63485 R18 2.03053 -0.00001 0.00000 -0.00008 -0.00008 2.03045 A1 2.09303 0.00000 0.00000 0.00027 0.00027 2.09330 A2 1.99958 0.00004 0.00000 -0.00014 -0.00014 1.99944 A3 2.11055 0.00001 0.00000 0.00053 0.00052 2.11108 A4 2.09341 0.00003 0.00000 0.00185 0.00184 2.09525 A5 1.99894 0.00014 0.00000 0.00228 0.00227 2.00121 A6 2.10864 -0.00008 0.00000 -0.00105 -0.00106 2.10758 A7 2.01338 -0.00035 0.00000 -0.00085 -0.00085 2.01254 A8 2.09563 -0.00011 0.00000 -0.00280 -0.00281 2.09282 A9 2.05329 -0.00003 0.00000 0.00046 0.00045 2.05375 A10 2.08695 0.00047 0.00000 0.00275 0.00275 2.08970 A11 1.72099 0.00000 0.00000 -0.00041 -0.00041 1.72058 A12 2.09424 0.00010 0.00000 -0.00202 -0.00202 2.09221 A13 2.09019 -0.00011 0.00000 -0.00071 -0.00071 2.08947 A14 1.72188 0.00007 0.00000 -0.00270 -0.00271 1.71916 A15 2.00849 0.00003 0.00000 0.00119 0.00119 2.00968 A16 2.05449 -0.00022 0.00000 0.00075 0.00075 2.05524 A17 2.07504 0.00008 0.00000 0.00137 0.00138 2.07642 A18 2.11975 -0.00002 0.00000 -0.00079 -0.00080 2.11896 A19 2.06441 -0.00005 0.00000 -0.00001 -0.00001 2.06440 A20 2.12031 0.00009 0.00000 -0.00027 -0.00028 2.12003 A21 2.07479 -0.00006 0.00000 0.00014 0.00014 2.07493 A22 2.06341 0.00001 0.00000 0.00072 0.00072 2.06413 A23 1.17888 0.00001 0.00000 -0.00050 -0.00050 1.17838 A24 1.46504 -0.00014 0.00000 -0.00102 -0.00102 1.46402 A25 1.17397 -0.00002 0.00000 0.00283 0.00284 1.17680 A26 1.46045 -0.00021 0.00000 -0.00001 -0.00001 1.46044 D1 2.99703 0.00006 0.00000 0.00255 0.00255 2.99958 D2 0.09653 -0.00015 0.00000 -0.00039 -0.00039 0.09614 D3 -0.58629 0.00020 0.00000 0.00424 0.00424 -0.58206 D4 2.79639 0.00000 0.00000 0.00129 0.00130 2.79769 D5 -1.79544 -0.00010 0.00000 -0.00076 -0.00076 -1.79620 D6 -1.42529 0.00006 0.00000 -0.00009 -0.00010 -1.42538 D7 1.76576 -0.00023 0.00000 -0.00245 -0.00245 1.76331 D8 2.13591 -0.00007 0.00000 -0.00178 -0.00178 2.13413 D9 -0.09665 0.00018 0.00000 0.00244 0.00244 -0.09421 D10 -3.00067 0.00014 0.00000 -0.00036 -0.00035 -3.00103 D11 -2.79070 -0.00007 0.00000 -0.00606 -0.00606 -2.79676 D12 0.58846 -0.00011 0.00000 -0.00886 -0.00886 0.57960 D13 1.79697 -0.00001 0.00000 -0.00191 -0.00192 1.79505 D14 1.42779 0.00016 0.00000 -0.00326 -0.00324 1.42455 D15 -1.76948 0.00020 0.00000 0.00612 0.00611 -1.76337 D16 -2.13866 0.00038 0.00000 0.00477 0.00478 -2.13388 D17 0.00557 -0.00012 0.00000 -0.00348 -0.00348 0.00210 D18 2.68189 -0.00005 0.00000 -0.00690 -0.00690 2.67499 D19 -2.24806 0.00005 0.00000 -0.00079 -0.00079 -2.24886 D20 -2.67947 -0.00006 0.00000 -0.00105 -0.00105 -2.68052 D21 -0.00315 0.00000 0.00000 -0.00447 -0.00447 -0.00762 D22 1.35008 0.00011 0.00000 0.00163 0.00164 1.35172 D23 2.25777 -0.00022 0.00000 -0.00509 -0.00509 2.25268 D24 -1.34909 -0.00016 0.00000 -0.00851 -0.00851 -1.35760 D25 0.00414 -0.00005 0.00000 -0.00241 -0.00240 0.00173 D26 0.25424 -0.00015 0.00000 -0.00255 -0.00255 0.25169 D27 -2.02592 0.00001 0.00000 0.00114 0.00114 -2.02478 D28 2.02092 0.00020 0.00000 0.00665 0.00665 2.02757 D29 -0.25893 0.00015 0.00000 0.01101 0.01102 -0.24791 D30 0.00444 -0.00010 0.00000 -0.00128 -0.00128 0.00317 D31 2.90646 0.00010 0.00000 0.00157 0.00157 2.90803 D32 -2.90097 -0.00015 0.00000 -0.00424 -0.00424 -2.90521 D33 0.00104 0.00004 0.00000 -0.00139 -0.00139 -0.00035 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.013303 0.001800 NO RMS Displacement 0.003721 0.001200 NO Predicted change in Energy=-1.246910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273074 0.051728 0.037769 2 6 0 -0.266806 0.041642 2.861336 3 6 0 1.814122 -0.043973 0.755679 4 1 0 1.992622 -0.952903 0.218395 5 1 0 2.055969 0.857917 0.225290 6 6 0 1.817769 -0.048282 2.132007 7 1 0 2.001075 -0.960526 2.662081 8 1 0 2.069146 0.847887 2.666136 9 1 0 -0.160604 -0.045776 3.926745 10 1 0 -0.174436 -0.030214 -1.028841 11 6 0 -0.851166 -0.969317 2.144970 12 1 0 -1.118085 -1.878785 2.650987 13 6 0 -0.855757 -0.963268 0.750689 14 1 0 -1.125754 -1.868567 0.238813 15 1 0 -0.273326 1.055949 0.408768 16 1 0 -0.272781 1.047417 2.493965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823592 0.000000 3 C 2.209286 2.961653 0.000000 4 H 2.485013 3.616527 1.070836 0.000000 5 H 2.471750 3.606983 1.073874 1.811940 0.000000 6 C 2.960990 2.210308 1.376339 2.123869 2.124501 7 H 3.617102 2.487434 2.123533 2.443712 3.041003 8 H 3.609457 2.478873 2.123746 3.039759 2.440902 9 H 3.891824 1.074252 3.735667 4.383049 4.408018 10 H 1.074290 3.891936 2.671902 2.665162 2.708565 11 C 2.411850 1.369925 3.144862 3.434980 3.933877 12 H 3.357058 2.111152 3.944182 4.056015 4.842330 13 C 1.370398 2.410713 2.823718 2.897707 3.474320 14 H 2.110690 3.356235 3.498452 3.250096 4.190138 15 H 1.070560 2.654044 2.384872 3.034180 2.344887 16 H 2.650339 1.070785 2.927104 3.783061 3.256666 6 7 8 9 10 6 C 0.000000 7 H 1.070873 0.000000 8 H 1.073128 1.809698 0.000000 9 H 2.671152 2.666271 2.712850 0.000000 10 H 3.736330 4.384202 4.411074 4.955629 0.000000 11 C 2.823418 2.898752 3.478803 2.122387 3.378306 12 H 3.498474 3.251535 4.194450 2.429866 4.224787 13 C 3.145310 3.437282 3.937547 3.378218 2.121677 14 H 3.944863 4.058796 4.845452 4.225508 2.427240 15 H 2.926013 3.783713 3.259781 3.688179 1.804508 16 H 2.387879 3.038177 2.356709 1.805689 3.685257 11 12 13 14 15 11 C 0.000000 12 H 1.074445 0.000000 13 C 1.394301 2.125587 0.000000 14 H 2.125437 2.412208 1.074468 0.000000 15 H 2.729468 3.788644 2.129171 3.050952 0.000000 16 H 2.126862 3.049894 2.724284 3.783680 2.085214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427735 1.411985 0.494535 2 6 0 -0.429251 -1.411607 0.495456 3 6 0 1.529444 0.687818 -0.230708 4 1 0 1.422729 1.221210 -1.153093 5 1 0 2.035947 1.220870 0.551926 6 6 0 1.529453 -0.688521 -0.229862 7 1 0 1.424637 -1.222501 -1.152168 8 1 0 2.041624 -1.220023 0.549105 9 1 0 -0.356475 -2.477630 0.384481 10 1 0 -0.357162 2.477999 0.381691 11 6 0 -1.293268 -0.697353 -0.291952 12 1 0 -1.825922 -1.205992 -1.074255 13 6 0 -1.293617 0.696947 -0.290933 14 1 0 -1.826341 1.206216 -1.072810 15 1 0 -0.121929 1.044724 1.452503 16 1 0 -0.127268 -1.040483 1.453399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456353 3.6237678 2.3556949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5598082567 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) = -231.603201811 A.U. after 15 cycles Convg = 0.4392D-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 6 -0.000027441 -0.000368242 -0.000150225 2 6 0.000415175 0.000045963 0.000084535 3 6 -0.000314799 0.000115877 0.000376827 4 1 0.000016412 0.000187217 -0.000172295 5 1 0.000213909 -0.000234948 -0.000049689 6 6 0.000196117 -0.000507613 -0.000658347 7 1 -0.000147315 0.000038641 0.000087173 8 1 -0.000274690 0.000491977 0.000337687 9 1 -0.000064874 -0.000083213 -0.000006796 10 1 0.000026826 -0.000097499 -0.000030918 11 6 -0.000087466 0.000052965 0.000004239 12 1 -0.000073641 0.000050133 0.000054180 13 6 0.000389454 0.000138408 -0.000165743 14 1 -0.000140071 0.000061067 -0.000039373 15 1 -0.000192680 0.000060655 0.000236158 16 1 0.000065085 0.000048612 0.000092586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658347 RMS 0.000220513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000561461 RMS 0.000122473 Search for a saddle point. Step number 30 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.09710 0.00625 0.00819 0.01828 0.01975 Eigenvalues --- 0.02232 0.02479 0.02673 0.03177 0.03683 Eigenvalues --- 0.04227 0.04849 0.05462 0.06867 0.08734 Eigenvalues --- 0.09172 0.10559 0.11191 0.11352 0.11424 Eigenvalues --- 0.12636 0.13594 0.17565 0.18538 0.19163 Eigenvalues --- 0.19582 0.24979 0.26813 0.30594 0.33363 Eigenvalues --- 0.36243 0.38927 0.40237 0.40306 0.40481 Eigenvalues --- 0.40561 0.40638 0.41133 0.53300 0.58743 Eigenvalues --- 0.61354 0.679121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00720 -0.12939 0.00149 0.00909 -0.12464 R6 R7 R8 R9 R10 1 0.00683 -0.01248 -0.09329 -0.19013 0.23159 R11 R12 R13 R14 R15 1 -0.02920 -0.00883 -0.07539 0.28741 -0.02891 R16 R17 R18 A1 A2 1 0.00082 0.20743 0.00092 0.03411 0.05578 A3 A4 A5 A6 A7 1 -0.03221 0.03282 0.02036 -0.00294 -0.02275 A8 A9 A10 A11 A12 1 0.06428 -0.19863 0.09953 0.00375 0.06852 A13 A14 A15 A16 A17 1 0.09984 0.04481 -0.03870 -0.19176 -0.00896 A18 A19 A20 A21 A22 1 0.04992 -0.03961 0.04082 0.00528 -0.03890 A23 A24 A25 A26 D1 1 0.22744 0.15491 0.21439 0.16199 0.01763 D2 D3 D4 D5 D6 1 -0.01199 0.18308 0.15345 0.06827 0.06360 D7 D8 D9 D10 D11 1 -0.08518 -0.08985 0.00160 0.00043 -0.13558 D12 D13 D14 D15 D16 1 -0.13676 -0.05080 -0.03158 0.08282 0.10203 D17 D18 D19 D20 D21 1 0.04763 0.34848 0.21861 -0.29267 0.00818 D22 D23 D24 D25 D26 1 -0.12169 -0.17067 0.13017 0.00030 -0.04572 D27 D28 D29 D30 D31 1 -0.00426 -0.04015 -0.04246 -0.00536 0.02983 D32 D33 1 -0.01041 0.02478 RFO step: Lambda0=6.033412765D-08 Lambda=-8.97779221D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412539 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00004 0.00000 0.00007 0.00007 2.03019 R2 2.58968 -0.00032 0.00000 -0.00080 -0.00080 2.58888 R3 2.02307 0.00024 0.00000 0.00018 0.00018 2.02325 R4 2.03004 -0.00001 0.00000 -0.00008 -0.00008 2.02996 R5 2.58878 0.00007 0.00000 0.00029 0.00029 2.58907 R6 2.02349 0.00003 0.00000 0.00009 0.00009 2.02358 R7 2.02359 -0.00007 0.00000 -0.00025 -0.00025 2.02333 R8 2.02933 -0.00014 0.00000 -0.00014 -0.00014 2.02919 R9 2.60090 -0.00015 0.00000 -0.00068 -0.00068 2.60022 R10 4.50676 -0.00013 0.00000 -0.00272 -0.00272 4.50404 R11 4.43119 0.00012 0.00000 -0.00097 -0.00097 4.43022 R12 2.02366 -0.00001 0.00000 -0.00008 -0.00008 2.02358 R13 2.02792 0.00056 0.00000 0.00253 0.00253 2.03045 R14 4.51244 -0.00003 0.00000 -0.00294 -0.00295 4.50949 R15 4.45354 -0.00027 0.00000 -0.00204 -0.00204 4.45149 R16 2.03041 0.00000 0.00000 0.00005 0.00005 2.03045 R17 2.63485 0.00014 0.00000 0.00053 0.00053 2.63538 R18 2.03045 0.00000 0.00000 0.00004 0.00004 2.03049 A1 2.09330 0.00004 0.00000 0.00025 0.00025 2.09355 A2 1.99944 0.00018 0.00000 0.00249 0.00249 2.00193 A3 2.11108 -0.00024 0.00000 -0.00323 -0.00323 2.10785 A4 2.09525 -0.00005 0.00000 -0.00125 -0.00125 2.09400 A5 2.00121 0.00007 0.00000 0.00158 0.00158 2.00279 A6 2.10758 -0.00006 0.00000 -0.00051 -0.00052 2.10707 A7 2.01254 -0.00022 0.00000 -0.00257 -0.00257 2.00997 A8 2.09282 0.00016 0.00000 0.00246 0.00247 2.09529 A9 2.05375 -0.00013 0.00000 -0.00370 -0.00370 2.05004 A10 2.08970 0.00005 0.00000 -0.00024 -0.00024 2.08947 A11 1.72058 0.00001 0.00000 0.00279 0.00279 1.72337 A12 2.09221 0.00006 0.00000 0.00132 0.00132 2.09354 A13 2.08947 0.00009 0.00000 0.00073 0.00073 2.09020 A14 1.71916 0.00009 0.00000 -0.00262 -0.00262 1.71654 A15 2.00968 -0.00007 0.00000 -0.00091 -0.00091 2.00877 A16 2.05524 -0.00009 0.00000 0.00018 0.00019 2.05543 A17 2.07642 -0.00010 0.00000 -0.00049 -0.00049 2.07593 A18 2.11896 0.00013 0.00000 0.00100 0.00100 2.11995 A19 2.06440 -0.00003 0.00000 -0.00025 -0.00025 2.06415 A20 2.12003 0.00005 0.00000 0.00002 0.00002 2.12005 A21 2.07493 -0.00004 0.00000 0.00052 0.00052 2.07545 A22 2.06413 0.00000 0.00000 -0.00006 -0.00006 2.06407 A23 1.17838 0.00002 0.00000 0.00146 0.00146 1.17984 A24 1.46402 -0.00004 0.00000 0.00276 0.00276 1.46678 A25 1.17680 -0.00007 0.00000 0.00198 0.00198 1.17879 A26 1.46044 -0.00001 0.00000 0.00072 0.00071 1.46115 D1 2.99958 -0.00001 0.00000 -0.00068 -0.00069 2.99889 D2 0.09614 -0.00009 0.00000 -0.00297 -0.00297 0.09317 D3 -0.58206 -0.00002 0.00000 -0.00137 -0.00137 -0.58342 D4 2.79769 -0.00010 0.00000 -0.00366 -0.00365 2.79404 D5 -1.79620 -0.00004 0.00000 0.00107 0.00107 -1.79513 D6 -1.42538 -0.00002 0.00000 0.00004 0.00003 -1.42535 D7 1.76331 0.00000 0.00000 0.00216 0.00216 1.76547 D8 2.13413 0.00001 0.00000 0.00112 0.00112 2.13525 D9 -0.09421 0.00006 0.00000 0.00138 0.00138 -0.09283 D10 -3.00103 0.00007 0.00000 0.00013 0.00014 -3.00089 D11 -2.79676 0.00016 0.00000 0.00148 0.00149 -2.79528 D12 0.57960 0.00016 0.00000 0.00024 0.00024 0.57985 D13 1.79505 0.00018 0.00000 0.00081 0.00081 1.79586 D14 1.42455 0.00004 0.00000 -0.00121 -0.00120 1.42334 D15 -1.76337 0.00006 0.00000 0.00007 0.00007 -1.76330 D16 -2.13388 -0.00008 0.00000 -0.00195 -0.00194 -2.13582 D17 0.00210 -0.00008 0.00000 -0.00530 -0.00531 -0.00321 D18 2.67499 0.00008 0.00000 -0.00280 -0.00280 2.67219 D19 -2.24886 -0.00007 0.00000 -0.00417 -0.00417 -2.25302 D20 -2.68052 0.00001 0.00000 -0.00380 -0.00380 -2.68432 D21 -0.00762 0.00017 0.00000 -0.00129 -0.00129 -0.00891 D22 1.35172 0.00001 0.00000 -0.00266 -0.00266 1.34905 D23 2.25268 -0.00015 0.00000 -0.00619 -0.00619 2.24649 D24 -1.35760 0.00001 0.00000 -0.00369 -0.00368 -1.36129 D25 0.00173 -0.00014 0.00000 -0.00506 -0.00505 -0.00332 D26 0.25169 0.00006 0.00000 0.00606 0.00606 0.25774 D27 -2.02478 -0.00006 0.00000 0.00296 0.00297 -2.02181 D28 2.02757 0.00004 0.00000 0.00370 0.00370 2.03126 D29 -0.24791 -0.00005 0.00000 0.00400 0.00400 -0.24391 D30 0.00317 -0.00003 0.00000 -0.00190 -0.00190 0.00127 D31 2.90803 0.00004 0.00000 0.00045 0.00045 2.90848 D32 -2.90521 -0.00002 0.00000 -0.00310 -0.00310 -2.90832 D33 -0.00035 0.00006 0.00000 -0.00075 -0.00075 -0.00110 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.014450 0.001800 NO RMS Displacement 0.004126 0.001200 NO Predicted change in Energy=-4.461402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272449 0.048126 0.036520 2 6 0 -0.265820 0.042141 2.861419 3 6 0 1.814883 -0.040241 0.755849 4 1 0 1.995261 -0.945256 0.212881 5 1 0 2.055331 0.863964 0.228928 6 6 0 1.819340 -0.049649 2.131787 7 1 0 2.000473 -0.963595 2.659585 8 1 0 2.071307 0.845255 2.670431 9 1 0 -0.161428 -0.045725 3.926929 10 1 0 -0.172670 -0.036021 -1.029849 11 6 0 -0.852550 -0.967932 2.145451 12 1 0 -1.123576 -1.875440 2.652854 13 6 0 -0.856418 -0.964544 0.750880 14 1 0 -1.129284 -1.869939 0.240655 15 1 0 -0.274603 1.052326 0.407847 16 1 0 -0.268883 1.047459 2.492622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824913 0.000000 3 C 2.209570 2.961340 0.000000 4 H 2.482019 3.619695 1.070702 0.000000 5 H 2.474100 3.604600 1.073800 1.810288 0.000000 6 C 2.962311 2.211036 1.375977 2.124914 2.123971 7 H 3.615277 2.487634 2.123968 2.446779 3.041559 8 H 3.614705 2.478635 2.124966 3.041589 2.441627 9 H 3.893124 1.074211 3.736521 4.388008 4.406446 10 H 1.074328 3.893168 2.671910 2.659137 2.712652 11 C 2.411738 1.370076 3.147508 3.441710 3.935057 12 H 3.357042 2.111010 3.949827 4.067660 4.846154 13 C 1.369974 2.411762 2.826696 2.902048 3.477665 14 H 2.110642 3.357085 3.504474 3.258618 4.197158 15 H 1.070656 2.653407 2.383434 3.029955 2.344373 16 H 2.651625 1.070834 2.922594 3.780804 3.249608 6 7 8 9 10 6 C 0.000000 7 H 1.070831 0.000000 8 H 1.074466 1.810269 0.000000 9 H 2.673200 2.668794 2.712515 0.000000 10 H 3.736875 4.381195 4.416351 4.956800 0.000000 11 C 2.825319 2.898981 3.480257 2.121740 3.378347 12 H 3.502254 3.254411 4.196400 2.428344 4.224924 13 C 3.147002 3.435838 3.941018 3.378539 2.121476 14 H 3.947685 4.058086 4.849729 4.225295 2.427456 15 H 2.927612 3.782887 3.265801 3.688152 1.806062 16 H 2.386320 3.036806 2.355630 1.806608 3.686596 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 C 1.394581 2.125703 0.000000 14 H 2.125663 2.412212 1.074488 0.000000 15 H 2.726671 3.785846 2.126957 3.049272 0.000000 16 H 2.126734 3.049511 2.725256 3.784555 2.084789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428522 1.412755 0.492107 2 6 0 -0.427666 -1.412157 0.495175 3 6 0 1.530814 0.688156 -0.227723 4 1 0 1.426421 1.227750 -1.146605 5 1 0 2.036987 1.217432 0.557581 6 6 0 1.530414 -0.687813 -0.232786 7 1 0 1.422635 -1.219006 -1.156310 8 1 0 2.043342 -1.224150 0.544211 9 1 0 -0.356521 -2.478193 0.383664 10 1 0 -0.357896 2.478603 0.377399 11 6 0 -1.294312 -0.698070 -0.289755 12 1 0 -1.830583 -1.207767 -1.068925 13 6 0 -1.295169 0.696510 -0.290675 14 1 0 -1.831240 1.204444 -1.071159 15 1 0 -0.123890 1.044696 1.450249 16 1 0 -0.122608 -1.040093 1.451833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466819 3.6205117 2.3527645 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5177372257 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) = -231.603203401 A.U. after 10 cycles Convg = 0.8038D-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 6 -0.000269709 0.000022380 0.000028021 2 6 -0.000025216 -0.000114584 -0.000272158 3 6 0.000015129 0.000106808 0.000124296 4 1 0.000001496 -0.000092804 0.000075830 5 1 0.000108056 -0.000053424 -0.000009682 6 6 0.000367445 0.000157045 -0.000005166 7 1 -0.000073943 -0.000032782 -0.000011401 8 1 -0.000524333 -0.000299079 -0.000263154 9 1 0.000011524 0.000076751 0.000017676 10 1 0.000009748 0.000073422 0.000039682 11 6 0.000026672 0.000107052 0.000116630 12 1 0.000013891 0.000014541 0.000022974 13 6 0.000302091 -0.000129742 -0.000015193 14 1 -0.000022707 0.000010891 0.000003903 15 1 -0.000018279 0.000122539 -0.000096257 16 1 0.000078137 0.000030987 0.000243999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524333 RMS 0.000148481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000389566 RMS 0.000094808 Search for a saddle point. Step number 31 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.09789 0.00223 0.00877 0.01819 0.02194 Eigenvalues --- 0.02379 0.02471 0.02663 0.03162 0.03645 Eigenvalues --- 0.04377 0.04766 0.06341 0.07170 0.08769 Eigenvalues --- 0.09535 0.10719 0.11212 0.11397 0.11613 Eigenvalues --- 0.12631 0.13618 0.17544 0.18608 0.19284 Eigenvalues --- 0.19608 0.24985 0.27106 0.30618 0.33964 Eigenvalues --- 0.36412 0.39092 0.40244 0.40306 0.40487 Eigenvalues --- 0.40569 0.40639 0.41174 0.53538 0.58755 Eigenvalues --- 0.61408 0.679381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00695 -0.13153 0.00025 0.00864 -0.12460 R6 R7 R8 R9 R10 1 0.00554 -0.01270 -0.09084 -0.19125 0.22180 R11 R12 R13 R14 R15 1 -0.03008 -0.00852 -0.06697 0.27204 -0.03395 R16 R17 R18 A1 A2 1 0.00088 0.20773 0.00095 0.03488 0.06187 A3 A4 A5 A6 A7 1 -0.03855 0.03235 0.02269 -0.00284 -0.02154 A8 A9 A10 A11 A12 1 0.06481 -0.20600 0.09677 0.00921 0.06575 A13 A14 A15 A16 A17 1 0.09918 0.03715 -0.03543 -0.18747 -0.00952 A18 A19 A20 A21 A22 1 0.05132 -0.03981 0.04040 0.00813 -0.03963 A23 A24 A25 A26 D1 1 0.23332 0.16531 0.22333 0.16789 0.01787 D2 D3 D4 D5 D6 1 -0.02045 0.18541 0.14709 0.07248 0.06542 D7 D8 D9 D10 D11 1 -0.08201 -0.08907 0.00353 -0.00085 -0.13906 D12 D13 D14 D15 D16 1 -0.14343 -0.05178 -0.03803 0.08653 0.10028 D17 D18 D19 D20 D21 1 0.03702 0.34090 0.21079 -0.30081 0.00308 D22 D23 D24 D25 D26 1 -0.12703 -0.18648 0.11740 -0.01271 -0.03832 D27 D28 D29 D30 D31 1 0.00342 -0.02893 -0.02464 -0.01070 0.03353 D32 D33 1 -0.01885 0.02538 RFO step: Lambda0=1.055012735D-07 Lambda=-4.88202250D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177174 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00004 0.00000 -0.00004 -0.00004 2.03014 R2 2.58888 0.00000 0.00000 0.00034 0.00034 2.58921 R3 2.02325 -0.00004 0.00000 0.00004 0.00004 2.02329 R4 2.02996 0.00001 0.00000 0.00004 0.00004 2.03001 R5 2.58907 -0.00019 0.00000 0.00007 0.00007 2.58913 R6 2.02358 -0.00010 0.00000 -0.00006 -0.00006 2.02352 R7 2.02333 0.00004 0.00000 0.00018 0.00018 2.02352 R8 2.02919 0.00000 0.00000 -0.00063 -0.00063 2.02855 R9 2.60022 -0.00018 0.00000 0.00030 0.00030 2.60052 R10 4.50404 0.00007 0.00000 -0.00218 -0.00218 4.50186 R11 4.43022 0.00008 0.00000 -0.00499 -0.00499 4.42524 R12 2.02358 0.00001 0.00000 0.00006 0.00006 2.02364 R13 2.03045 -0.00039 0.00000 -0.00164 -0.00164 2.02880 R14 4.50949 0.00008 0.00000 0.00010 0.00010 4.50959 R15 4.45149 -0.00027 0.00000 -0.00527 -0.00527 4.44623 R16 2.03045 0.00000 0.00000 -0.00002 -0.00002 2.03043 R17 2.63538 0.00003 0.00000 -0.00068 -0.00068 2.63469 R18 2.03049 -0.00001 0.00000 -0.00005 -0.00005 2.03044 A1 2.09355 0.00002 0.00000 0.00024 0.00024 2.09379 A2 2.00193 -0.00014 0.00000 -0.00156 -0.00156 2.00037 A3 2.10785 0.00017 0.00000 0.00204 0.00204 2.10988 A4 2.09400 0.00004 0.00000 0.00034 0.00034 2.09434 A5 2.00279 -0.00016 0.00000 -0.00165 -0.00165 2.00113 A6 2.10707 0.00015 0.00000 0.00156 0.00156 2.10863 A7 2.00997 0.00003 0.00000 0.00065 0.00065 2.01061 A8 2.09529 -0.00012 0.00000 -0.00141 -0.00141 2.09388 A9 2.05004 0.00010 0.00000 0.00210 0.00210 2.05214 A10 2.08947 0.00008 0.00000 0.00001 0.00001 2.08948 A11 1.72337 -0.00005 0.00000 0.00105 0.00105 1.72442 A12 2.09354 -0.00002 0.00000 -0.00087 -0.00087 2.09267 A13 2.09020 0.00000 0.00000 0.00058 0.00058 2.09078 A14 1.71654 0.00012 0.00000 -0.00044 -0.00044 1.71610 A15 2.00877 0.00006 0.00000 0.00122 0.00122 2.00998 A16 2.05543 -0.00009 0.00000 0.00114 0.00114 2.05657 A17 2.07593 0.00000 0.00000 -0.00037 -0.00037 2.07556 A18 2.11995 -0.00005 0.00000 -0.00019 -0.00019 2.11976 A19 2.06415 0.00005 0.00000 0.00044 0.00044 2.06459 A20 2.12005 -0.00002 0.00000 -0.00014 -0.00014 2.11991 A21 2.07545 0.00001 0.00000 0.00000 0.00000 2.07545 A22 2.06407 0.00002 0.00000 0.00037 0.00037 2.06444 A23 1.17984 -0.00010 0.00000 -0.00059 -0.00059 1.17925 A24 1.46678 -0.00010 0.00000 0.00026 0.00026 1.46704 A25 1.17879 -0.00016 0.00000 -0.00127 -0.00126 1.17752 A26 1.46115 -0.00020 0.00000 -0.00162 -0.00162 1.45953 D1 2.99889 0.00001 0.00000 0.00028 0.00028 2.99917 D2 0.09317 -0.00003 0.00000 -0.00094 -0.00094 0.09223 D3 -0.58342 0.00010 0.00000 0.00176 0.00176 -0.58166 D4 2.79404 0.00006 0.00000 0.00054 0.00054 2.79458 D5 -1.79513 0.00000 0.00000 0.00033 0.00033 -1.79480 D6 -1.42535 -0.00001 0.00000 -0.00007 -0.00007 -1.42542 D7 1.76547 -0.00012 0.00000 -0.00144 -0.00144 1.76403 D8 2.13525 -0.00012 0.00000 -0.00185 -0.00185 2.13340 D9 -0.09283 0.00003 0.00000 -0.00031 -0.00031 -0.09314 D10 -3.00089 0.00005 0.00000 0.00023 0.00023 -3.00066 D11 -2.79528 0.00002 0.00000 -0.00057 -0.00057 -2.79585 D12 0.57985 0.00005 0.00000 -0.00003 -0.00003 0.57982 D13 1.79586 0.00001 0.00000 0.00035 0.00035 1.79621 D14 1.42334 0.00007 0.00000 0.00011 0.00011 1.42345 D15 -1.76330 0.00006 0.00000 0.00102 0.00102 -1.76229 D16 -2.13582 0.00012 0.00000 0.00078 0.00078 -2.13504 D17 -0.00321 -0.00002 0.00000 -0.00285 -0.00285 -0.00606 D18 2.67219 0.00009 0.00000 -0.00027 -0.00027 2.67192 D19 -2.25302 0.00001 0.00000 -0.00341 -0.00341 -2.25644 D20 -2.68432 -0.00002 0.00000 -0.00118 -0.00118 -2.68550 D21 -0.00891 0.00009 0.00000 0.00139 0.00139 -0.00752 D22 1.34905 0.00000 0.00000 -0.00175 -0.00175 1.34731 D23 2.24649 -0.00001 0.00000 -0.00008 -0.00008 2.24641 D24 -1.36129 0.00010 0.00000 0.00250 0.00250 -1.35879 D25 -0.00332 0.00002 0.00000 -0.00064 -0.00064 -0.00397 D26 0.25774 -0.00003 0.00000 0.00213 0.00213 0.25988 D27 -2.02181 0.00010 0.00000 0.00175 0.00174 -2.02006 D28 2.03126 0.00002 0.00000 0.00039 0.00039 2.03165 D29 -0.24391 0.00001 0.00000 0.00115 0.00115 -0.24276 D30 0.00127 -0.00002 0.00000 -0.00100 -0.00100 0.00027 D31 2.90848 0.00002 0.00000 0.00016 0.00016 2.90864 D32 -2.90832 0.00001 0.00000 -0.00036 -0.00036 -2.90867 D33 -0.00110 0.00005 0.00000 0.00080 0.00080 -0.00030 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.005500 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-2.388035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272448 0.048699 0.036765 2 6 0 -0.265629 0.043283 2.861029 3 6 0 1.813287 -0.040388 0.755545 4 1 0 1.995503 -0.945391 0.212981 5 1 0 2.053217 0.864071 0.229509 6 6 0 1.818117 -0.051009 2.131632 7 1 0 1.998709 -0.966049 2.657783 8 1 0 2.068397 0.842822 2.671109 9 1 0 -0.161002 -0.043617 3.926618 10 1 0 -0.172266 -0.035249 -1.029561 11 6 0 -0.851373 -0.967748 2.145540 12 1 0 -1.121110 -1.875221 2.653671 13 6 0 -0.854857 -0.964965 0.751329 14 1 0 -1.126891 -1.870565 0.241082 15 1 0 -0.274109 1.053411 0.406765 16 1 0 -0.268631 1.048843 2.492990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824278 0.000000 3 C 2.207911 2.960060 0.000000 4 H 2.482512 3.619717 1.070798 0.000000 5 H 2.471983 3.602172 1.073465 1.810458 0.000000 6 C 2.961228 2.209730 1.376136 2.124289 2.123845 7 H 3.613531 2.487425 2.123615 2.444891 3.041189 8 H 3.612472 2.474471 2.124741 3.040627 2.441740 9 H 3.892544 1.074233 3.735442 4.388030 4.404008 10 H 1.074306 3.892502 2.670028 2.659227 2.710499 11 C 2.411484 1.370111 3.145234 3.440928 3.932351 12 H 3.357066 2.110806 3.947173 4.066303 4.843205 13 C 1.370152 2.411346 2.823801 2.900819 3.474848 14 H 2.110780 3.356890 3.501266 3.256698 4.194217 15 H 1.070677 2.654024 2.382282 3.030495 2.341734 16 H 2.652046 1.070800 2.922246 3.781760 3.247841 6 7 8 9 10 6 C 0.000000 7 H 1.070862 0.000000 8 H 1.073597 1.810262 0.000000 9 H 2.671880 2.669302 2.707821 0.000000 10 H 3.735641 4.379044 4.414355 4.956198 0.000000 11 C 2.822549 2.895749 3.475549 2.121996 3.378166 12 H 3.498475 3.249597 4.190586 2.428368 4.225162 13 C 3.144097 3.431823 3.936885 3.378280 2.121761 14 H 3.944368 4.053143 4.845345 4.225382 2.427803 15 H 2.927853 3.782989 3.264802 3.688581 1.805155 16 H 2.386373 3.037726 2.352843 1.805642 3.686856 11 12 13 14 15 11 C 0.000000 12 H 1.074459 0.000000 13 C 1.394219 2.125644 0.000000 14 H 2.125547 2.412601 1.074461 0.000000 15 H 2.727940 3.787200 2.128341 3.050299 0.000000 16 H 2.127663 3.050031 2.726256 3.785584 2.086237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426870 1.412953 0.492666 2 6 0 -0.428693 -1.411323 0.496149 3 6 0 1.529992 0.686817 -0.227257 4 1 0 1.427991 1.226135 -1.146681 5 1 0 2.036267 1.214649 0.558496 6 6 0 1.528098 -0.689303 -0.233621 7 1 0 1.418961 -1.218713 -1.158046 8 1 0 2.038464 -1.227040 0.542894 9 1 0 -0.358168 -2.477508 0.385464 10 1 0 -0.354646 2.478683 0.378055 11 6 0 -1.293877 -0.696772 -0.290030 12 1 0 -1.829409 -1.206605 -1.069605 13 6 0 -1.293055 0.697446 -0.291610 14 1 0 -1.827801 1.205993 -1.072566 15 1 0 -0.122065 1.045870 1.451152 16 1 0 -0.123166 -1.040366 1.453049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460287 3.6257855 2.3557995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5814815093 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) = -231.603204984 A.U. after 10 cycles Convg = 0.4562D-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 6 0.000233161 -0.000044530 -0.000058981 2 6 0.000360179 -0.000040220 -0.000076925 3 6 -0.000042957 -0.000111203 0.000118200 4 1 -0.000034780 0.000023069 -0.000017446 5 1 0.000269891 0.000116788 -0.000143643 6 6 -0.000149303 -0.000236445 -0.000127271 7 1 0.000025087 0.000065956 0.000063524 8 1 -0.000153777 0.000156497 0.000038838 9 1 -0.000027982 -0.000043052 0.000027755 10 1 -0.000041681 -0.000034022 -0.000000769 11 6 -0.000096240 0.000046147 0.000075576 12 1 -0.000027200 0.000007539 0.000001783 13 6 -0.000015260 0.000039210 -0.000025254 14 1 -0.000015455 0.000010495 -0.000010773 15 1 -0.000236066 0.000037359 0.000078112 16 1 -0.000047616 0.000006413 0.000057273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360179 RMS 0.000110244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196000 RMS 0.000057553 Search for a saddle point. Step number 32 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.10047 0.00536 0.00956 0.01820 0.02147 Eigenvalues --- 0.02389 0.02598 0.02625 0.03116 0.03570 Eigenvalues --- 0.04293 0.04677 0.06595 0.07760 0.08788 Eigenvalues --- 0.09749 0.10684 0.11309 0.11385 0.11798 Eigenvalues --- 0.12618 0.13639 0.17505 0.18664 0.19306 Eigenvalues --- 0.19628 0.25000 0.27603 0.30618 0.34290 Eigenvalues --- 0.36663 0.39365 0.40252 0.40305 0.40487 Eigenvalues --- 0.40580 0.40640 0.41282 0.53528 0.58779 Eigenvalues --- 0.61375 0.678921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00702 -0.13227 0.00166 0.00840 -0.12454 R6 R7 R8 R9 R10 1 0.00577 -0.01291 -0.08837 -0.19174 0.25089 R11 R12 R13 R14 R15 1 0.00300 -0.00784 -0.05772 0.29596 0.00814 R16 R17 R18 A1 A2 1 0.00091 0.20802 0.00118 0.03200 0.06152 A3 A4 A5 A6 A7 1 -0.03995 0.03018 0.02050 -0.00326 -0.01698 A8 A9 A10 A11 A12 1 0.06756 -0.20734 0.09440 -0.00147 0.06426 A13 A14 A15 A16 A17 1 0.09169 0.05237 -0.03689 -0.19266 -0.00832 A18 A19 A20 A21 A22 1 0.05159 -0.04126 0.04144 0.00878 -0.04274 A23 A24 A25 A26 D1 1 0.22823 0.15367 0.21751 0.17328 0.01453 D2 D3 D4 D5 D6 1 -0.01659 0.17067 0.13955 0.06730 0.06296 D7 D8 D9 D10 D11 1 -0.07569 -0.08004 0.00711 0.00286 -0.12276 D12 D13 D14 D15 D16 1 -0.12701 -0.05328 -0.02855 0.07279 0.09753 D17 D18 D19 D20 D21 1 0.06892 0.34879 0.23742 -0.28025 -0.00038 D22 D23 D24 D25 D26 1 -0.11175 -0.16373 0.11614 0.00477 -0.06028 D27 D28 D29 D30 D31 1 -0.01188 -0.05308 -0.05606 -0.00141 0.03613 D32 D33 1 -0.00980 0.02774 RFO step: Lambda0=1.211798168D-07 Lambda=-2.04405936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188109 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00000 0.00000 0.00001 0.00001 2.03015 R2 2.58921 0.00000 0.00000 -0.00003 -0.00003 2.58918 R3 2.02329 0.00003 0.00000 0.00010 0.00010 2.02339 R4 2.03001 0.00003 0.00000 0.00004 0.00004 2.03005 R5 2.58913 -0.00001 0.00000 -0.00006 -0.00006 2.58907 R6 2.02352 0.00003 0.00000 0.00017 0.00017 2.02368 R7 2.02352 -0.00002 0.00000 -0.00006 -0.00006 2.02346 R8 2.02855 0.00020 0.00000 0.00029 0.00029 2.02884 R9 2.60052 0.00001 0.00000 -0.00009 -0.00009 2.60043 R10 4.50186 -0.00002 0.00000 0.00032 0.00032 4.50218 R11 4.42524 0.00015 0.00000 0.00006 0.00006 4.42529 R12 2.02364 -0.00002 0.00000 -0.00003 -0.00003 2.02360 R13 2.02880 0.00015 0.00000 0.00027 0.00027 2.02907 R14 4.50959 -0.00006 0.00000 0.00115 0.00115 4.51074 R15 4.44623 -0.00015 0.00000 0.00005 0.00005 4.44628 R16 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R17 2.63469 0.00005 0.00000 0.00022 0.00022 2.63491 R18 2.03044 0.00000 0.00000 0.00002 0.00002 2.03045 A1 2.09379 -0.00001 0.00000 -0.00034 -0.00034 2.09345 A2 2.00037 0.00006 0.00000 0.00020 0.00020 2.00057 A3 2.10988 -0.00007 0.00000 0.00008 0.00008 2.10997 A4 2.09434 -0.00001 0.00000 -0.00019 -0.00019 2.09415 A5 2.00113 0.00005 0.00000 0.00021 0.00021 2.00134 A6 2.10863 -0.00008 0.00000 -0.00063 -0.00063 2.10800 A7 2.01061 -0.00005 0.00000 0.00001 0.00001 2.01062 A8 2.09388 0.00003 0.00000 0.00035 0.00035 2.09423 A9 2.05214 0.00002 0.00000 0.00048 0.00048 2.05262 A10 2.08948 0.00002 0.00000 0.00012 0.00012 2.08960 A11 1.72442 -0.00008 0.00000 -0.00133 -0.00133 1.72309 A12 2.09267 0.00007 0.00000 0.00055 0.00055 2.09322 A13 2.09078 -0.00007 0.00000 -0.00051 -0.00051 2.09027 A14 1.71610 0.00011 0.00000 0.00177 0.00177 1.71787 A15 2.00998 0.00000 0.00000 -0.00048 -0.00048 2.00950 A16 2.05657 -0.00009 0.00000 -0.00079 -0.00079 2.05578 A17 2.07556 0.00001 0.00000 0.00015 0.00015 2.07571 A18 2.11976 0.00001 0.00000 0.00001 0.00001 2.11977 A19 2.06459 -0.00002 0.00000 -0.00020 -0.00020 2.06439 A20 2.11991 0.00004 0.00000 0.00030 0.00030 2.12022 A21 2.07545 -0.00003 0.00000 -0.00017 -0.00017 2.07528 A22 2.06444 -0.00001 0.00000 -0.00016 -0.00016 2.06427 A23 1.17925 -0.00003 0.00000 0.00044 0.00044 1.17969 A24 1.46704 -0.00001 0.00000 -0.00028 -0.00028 1.46676 A25 1.17752 -0.00010 0.00000 -0.00045 -0.00045 1.17708 A26 1.45953 -0.00005 0.00000 0.00066 0.00066 1.46019 D1 2.99917 -0.00001 0.00000 -0.00007 -0.00007 2.99911 D2 0.09223 0.00001 0.00000 0.00010 0.00010 0.09233 D3 -0.58166 -0.00006 0.00000 -0.00016 -0.00016 -0.58183 D4 2.79458 -0.00003 0.00000 0.00001 0.00001 2.79459 D5 -1.79480 -0.00005 0.00000 -0.00030 -0.00030 -1.79510 D6 -1.42542 -0.00001 0.00000 0.00034 0.00034 -1.42508 D7 1.76403 0.00001 0.00000 -0.00009 -0.00009 1.76394 D8 2.13340 0.00005 0.00000 0.00056 0.00056 2.13396 D9 -0.09314 0.00001 0.00000 0.00008 0.00008 -0.09306 D10 -3.00066 0.00004 0.00000 0.00033 0.00034 -3.00033 D11 -2.79585 0.00010 0.00000 0.00165 0.00165 -2.79419 D12 0.57982 0.00013 0.00000 0.00190 0.00190 0.58172 D13 1.79621 0.00006 0.00000 0.00006 0.00006 1.79627 D14 1.42345 0.00004 0.00000 0.00097 0.00097 1.42443 D15 -1.76229 -0.00003 0.00000 -0.00151 -0.00151 -1.76380 D16 -2.13504 -0.00006 0.00000 -0.00060 -0.00060 -2.13564 D17 -0.00606 0.00004 0.00000 0.00339 0.00339 -0.00267 D18 2.67192 0.00003 0.00000 0.00218 0.00219 2.67411 D19 -2.25644 0.00002 0.00000 0.00255 0.00255 -2.25389 D20 -2.68550 0.00005 0.00000 0.00222 0.00222 -2.68328 D21 -0.00752 0.00005 0.00000 0.00102 0.00102 -0.00650 D22 1.34731 0.00003 0.00000 0.00138 0.00138 1.34869 D23 2.24641 0.00002 0.00000 0.00311 0.00311 2.24952 D24 -1.35879 0.00001 0.00000 0.00191 0.00191 -1.35688 D25 -0.00397 0.00000 0.00000 0.00227 0.00227 -0.00169 D26 0.25988 -0.00001 0.00000 -0.00206 -0.00206 0.25782 D27 -2.02006 0.00000 0.00000 -0.00174 -0.00174 -2.02180 D28 2.03165 0.00006 0.00000 -0.00227 -0.00227 2.02938 D29 -0.24276 -0.00006 0.00000 -0.00393 -0.00393 -0.24669 D30 0.00027 0.00002 0.00000 0.00067 0.00067 0.00094 D31 2.90864 0.00000 0.00000 0.00050 0.00050 2.90914 D32 -2.90867 0.00004 0.00000 0.00087 0.00087 -2.90780 D33 -0.00030 0.00002 0.00000 0.00071 0.00071 0.00041 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005778 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-9.613579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272321 0.049216 0.036746 2 6 0 -0.265438 0.042052 2.861460 3 6 0 1.813984 -0.041572 0.755585 4 1 0 1.995229 -0.947599 0.214466 5 1 0 2.054154 0.861962 0.227758 6 6 0 1.818355 -0.049625 2.131640 7 1 0 2.000685 -0.962992 2.660060 8 1 0 2.067693 0.845836 2.669132 9 1 0 -0.160419 -0.046089 3.926929 10 1 0 -0.172739 -0.034603 -1.029649 11 6 0 -0.851756 -0.968119 2.145288 12 1 0 -1.121605 -1.876050 2.652547 13 6 0 -0.855556 -0.964195 0.750963 14 1 0 -1.128567 -1.869214 0.240189 15 1 0 -0.272831 1.053828 0.407180 16 1 0 -0.269954 1.048092 2.494494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824731 0.000000 3 C 2.208538 2.960693 0.000000 4 H 2.483346 3.618923 1.070768 0.000000 5 H 2.471746 3.604046 1.073618 1.810569 0.000000 6 C 2.961297 2.209805 1.376086 2.124429 2.123996 7 H 3.615646 2.487165 2.123888 2.445649 3.041284 8 H 3.611056 2.475189 2.124506 3.040896 2.441465 9 H 3.892958 1.074254 3.735734 4.386561 4.405990 10 H 1.074310 3.892968 2.670988 2.661103 2.709973 11 C 2.411776 1.370079 3.145781 3.440032 3.933247 12 H 3.357134 2.110872 3.947336 4.064593 4.843734 13 C 1.370135 2.411425 2.824482 2.900876 3.474911 14 H 2.110668 3.356932 3.502073 3.257013 4.193946 15 H 1.070732 2.654662 2.382453 3.030997 2.341764 16 H 2.652977 1.070888 2.924718 3.783169 3.251802 6 7 8 9 10 6 C 0.000000 7 H 1.070845 0.000000 8 H 1.073740 1.810091 0.000000 9 H 2.671820 2.667590 2.709625 0.000000 10 H 3.736098 4.381738 4.413127 4.956606 0.000000 11 C 2.823706 2.898523 3.476784 2.121870 3.378275 12 H 3.500077 3.253064 4.192918 2.428309 4.224907 13 C 3.145236 3.435515 3.937127 3.378297 2.121547 14 H 3.946244 4.058230 4.846374 4.225298 2.427322 15 H 2.926505 3.783107 3.261554 3.689320 1.805320 16 H 2.386983 3.037709 2.352871 1.805851 3.687990 11 12 13 14 15 11 C 0.000000 12 H 1.074462 0.000000 13 C 1.394335 2.125625 0.000000 14 H 2.125559 2.412378 1.074470 0.000000 15 H 2.728450 3.787647 2.128420 3.050302 0.000000 16 H 2.127333 3.049737 2.726193 3.785470 2.087324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427272 1.412843 0.492880 2 6 0 -0.428300 -1.411887 0.495140 3 6 0 1.529986 0.687406 -0.228592 4 1 0 1.426561 1.225083 -1.148782 5 1 0 2.035920 1.217379 0.556146 6 6 0 1.529059 -0.688676 -0.232147 7 1 0 1.422382 -1.220553 -1.155422 8 1 0 2.039222 -1.224064 0.546320 9 1 0 -0.357293 -2.477944 0.383330 10 1 0 -0.356052 2.478660 0.378406 11 6 0 -1.294036 -0.697165 -0.290220 12 1 0 -1.829534 -1.206496 -1.070152 13 6 0 -1.293793 0.697170 -0.290844 14 1 0 -1.829468 1.205882 -1.071068 15 1 0 -0.121299 1.045615 1.450999 16 1 0 -0.124298 -1.041705 1.452924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459142 3.6242617 2.3547109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5582587934 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) = -231.603206208 A.U. after 10 cycles Convg = 0.3410D-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 6 0.000130077 -0.000021899 -0.000026212 2 6 0.000205019 0.000043746 -0.000079397 3 6 -0.000101473 -0.000007356 0.000086392 4 1 -0.000005388 -0.000000890 -0.000008584 5 1 0.000227555 0.000015901 -0.000077561 6 6 -0.000012737 -0.000111038 -0.000082576 7 1 -0.000045699 0.000007842 0.000021593 8 1 -0.000191044 0.000082926 0.000001222 9 1 -0.000013692 -0.000012788 0.000011763 10 1 -0.000018003 -0.000004048 -0.000001290 11 6 -0.000024822 0.000010701 0.000001078 12 1 -0.000015314 0.000007416 0.000007093 13 6 0.000034891 0.000024560 0.000010392 14 1 -0.000006671 0.000007385 -0.000006535 15 1 -0.000218881 -0.000007636 0.000061216 16 1 0.000056185 -0.000034821 0.000081406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227555 RMS 0.000075869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162173 RMS 0.000044451 Search for a saddle point. Step number 33 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.10273 0.00677 0.01113 0.01842 0.02169 Eigenvalues --- 0.02429 0.02482 0.02623 0.03048 0.03545 Eigenvalues --- 0.04153 0.04628 0.06554 0.07854 0.08769 Eigenvalues --- 0.09828 0.10719 0.11322 0.11349 0.11950 Eigenvalues --- 0.12627 0.13660 0.17457 0.18716 0.19284 Eigenvalues --- 0.19619 0.24997 0.27803 0.30138 0.34538 Eigenvalues --- 0.36734 0.39262 0.40254 0.40305 0.40485 Eigenvalues --- 0.40586 0.40640 0.41257 0.53399 0.58780 Eigenvalues --- 0.61335 0.677661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00653 -0.13312 0.00116 0.00792 -0.12727 R6 R7 R8 R9 R10 1 0.00416 -0.01287 -0.08368 -0.19278 0.25857 R11 R12 R13 R14 R15 1 0.02004 -0.00760 -0.05405 0.28239 0.02995 R16 R17 R18 A1 A2 1 0.00092 0.21018 0.00123 0.03177 0.06504 A3 A4 A5 A6 A7 1 -0.04916 0.03460 0.02280 -0.00218 -0.01418 A8 A9 A10 A11 A12 1 0.06552 -0.21492 0.08916 0.00948 0.05993 A13 A14 A15 A16 A17 1 0.09410 0.03545 -0.03392 -0.18912 -0.00846 A18 A19 A20 A21 A22 1 0.05223 -0.04196 0.03913 0.01141 -0.04534 A23 A24 A25 A26 D1 1 0.22488 0.15757 0.23307 0.17889 0.01643 D2 D3 D4 D5 D6 1 -0.00305 0.15785 0.13836 0.06562 0.05488 D7 D8 D9 D10 D11 1 -0.06273 -0.07346 0.00277 -0.00039 -0.14752 D12 D13 D14 D15 D16 1 -0.15068 -0.06011 -0.04339 0.08592 0.10264 D17 D18 D19 D20 D21 1 0.03698 0.31939 0.21820 -0.30307 -0.02066 D22 D23 D24 D25 D26 1 -0.12185 -0.19761 0.08480 -0.01640 -0.04472 D27 D28 D29 D30 D31 1 0.00198 -0.03172 -0.01703 -0.00141 0.02525 D32 D33 1 -0.00880 0.01786 RFO step: Lambda0=1.292233064D-07 Lambda=-9.55794657D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136210 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 0.00000 0.00000 -0.00001 -0.00001 2.03014 R2 2.58918 -0.00004 0.00000 -0.00016 -0.00016 2.58902 R3 2.02339 -0.00001 0.00000 -0.00010 -0.00010 2.02329 R4 2.03005 0.00001 0.00000 0.00004 0.00004 2.03008 R5 2.58907 0.00000 0.00000 0.00001 0.00001 2.58909 R6 2.02368 -0.00005 0.00000 0.00005 0.00005 2.02374 R7 2.02346 0.00000 0.00000 -0.00002 -0.00002 2.02344 R8 2.02884 0.00009 0.00000 -0.00016 -0.00016 2.02868 R9 2.60043 -0.00003 0.00000 -0.00021 -0.00021 2.60022 R10 4.50218 -0.00003 0.00000 -0.00038 -0.00038 4.50180 R11 4.42529 0.00014 0.00000 0.00022 0.00022 4.42551 R12 2.02360 0.00000 0.00000 0.00000 0.00000 2.02360 R13 2.02907 0.00007 0.00000 0.00011 0.00011 2.02918 R14 4.51074 -0.00007 0.00000 0.00115 0.00115 4.51189 R15 4.44628 -0.00016 0.00000 -0.00127 -0.00127 4.44501 R16 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R17 2.63491 -0.00001 0.00000 0.00006 0.00006 2.63497 R18 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 A1 2.09345 0.00001 0.00000 0.00010 0.00010 2.09356 A2 2.00057 0.00002 0.00000 0.00019 0.00019 2.00076 A3 2.10997 -0.00003 0.00000 -0.00005 -0.00005 2.10992 A4 2.09415 -0.00001 0.00000 -0.00018 -0.00018 2.09397 A5 2.00134 -0.00001 0.00000 -0.00017 -0.00017 2.00117 A6 2.10800 0.00002 0.00000 0.00003 0.00003 2.10802 A7 2.01062 -0.00004 0.00000 0.00022 0.00022 2.01084 A8 2.09423 0.00002 0.00000 -0.00003 -0.00003 2.09419 A9 2.05262 0.00001 0.00000 0.00032 0.00032 2.05295 A10 2.08960 0.00001 0.00000 0.00015 0.00015 2.08974 A11 1.72309 -0.00006 0.00000 -0.00115 -0.00115 1.72194 A12 2.09322 0.00003 0.00000 0.00032 0.00032 2.09354 A13 2.09027 -0.00004 0.00000 0.00007 0.00007 2.09035 A14 1.71787 0.00007 0.00000 0.00132 0.00131 1.71918 A15 2.00950 0.00002 0.00000 -0.00013 -0.00013 2.00937 A16 2.05578 -0.00007 0.00000 -0.00099 -0.00099 2.05479 A17 2.07571 0.00000 0.00000 0.00003 0.00003 2.07574 A18 2.11977 0.00000 0.00000 0.00003 0.00003 2.11980 A19 2.06439 0.00000 0.00000 -0.00003 -0.00003 2.06436 A20 2.12022 0.00000 0.00000 0.00008 0.00007 2.12029 A21 2.07528 -0.00001 0.00000 -0.00005 -0.00005 2.07523 A22 2.06427 0.00001 0.00000 0.00006 0.00006 2.06433 A23 1.17969 -0.00007 0.00000 0.00026 0.00026 1.17995 A24 1.46676 -0.00007 0.00000 -0.00053 -0.00053 1.46623 A25 1.17708 -0.00012 0.00000 -0.00048 -0.00048 1.17659 A26 1.46019 -0.00009 0.00000 0.00027 0.00027 1.46046 D1 2.99911 -0.00001 0.00000 0.00009 0.00009 2.99920 D2 0.09233 0.00000 0.00000 -0.00033 -0.00033 0.09201 D3 -0.58183 -0.00002 0.00000 0.00078 0.00078 -0.58104 D4 2.79459 -0.00001 0.00000 0.00036 0.00036 2.79495 D5 -1.79510 -0.00003 0.00000 0.00006 0.00006 -1.79504 D6 -1.42508 -0.00001 0.00000 0.00068 0.00068 -1.42439 D7 1.76394 -0.00002 0.00000 -0.00058 -0.00058 1.76336 D8 2.13396 0.00000 0.00000 0.00005 0.00004 2.13400 D9 -0.09306 0.00002 0.00000 0.00036 0.00036 -0.09270 D10 -3.00033 0.00004 0.00000 0.00019 0.00019 -3.00014 D11 -2.79419 0.00005 0.00000 0.00126 0.00126 -2.79294 D12 0.58172 0.00007 0.00000 0.00109 0.00109 0.58281 D13 1.79627 0.00005 0.00000 0.00029 0.00029 1.79656 D14 1.42443 0.00003 0.00000 0.00087 0.00087 1.42530 D15 -1.76380 0.00002 0.00000 -0.00057 -0.00057 -1.76437 D16 -2.13564 0.00000 0.00000 0.00001 0.00001 -2.13563 D17 -0.00267 -0.00001 0.00000 0.00218 0.00218 -0.00049 D18 2.67411 0.00003 0.00000 0.00277 0.00277 2.67688 D19 -2.25389 0.00000 0.00000 0.00216 0.00216 -2.25173 D20 -2.68328 0.00002 0.00000 0.00130 0.00130 -2.68198 D21 -0.00650 0.00006 0.00000 0.00189 0.00189 -0.00461 D22 1.34869 0.00003 0.00000 0.00128 0.00128 1.34997 D23 2.24952 -0.00004 0.00000 0.00159 0.00159 2.25111 D24 -1.35688 0.00000 0.00000 0.00218 0.00218 -1.35470 D25 -0.00169 -0.00003 0.00000 0.00157 0.00157 -0.00013 D26 0.25782 -0.00003 0.00000 -0.00260 -0.00260 0.25521 D27 -2.02180 -0.00001 0.00000 -0.00183 -0.00183 -2.02363 D28 2.02938 0.00004 0.00000 -0.00189 -0.00189 2.02749 D29 -0.24669 -0.00001 0.00000 -0.00274 -0.00274 -0.24943 D30 0.00094 0.00001 0.00000 0.00033 0.00033 0.00127 D31 2.90914 0.00000 0.00000 0.00074 0.00074 2.90988 D32 -2.90780 0.00003 0.00000 0.00016 0.00016 -2.90764 D33 0.00041 0.00001 0.00000 0.00056 0.00056 0.00097 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003849 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-4.132709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272233 0.049772 0.036852 2 6 0 -0.265304 0.041476 2.861677 3 6 0 1.814180 -0.042575 0.755456 4 1 0 1.994237 -0.949616 0.215662 5 1 0 2.054791 0.859953 0.226287 6 6 0 1.818429 -0.048699 2.131413 7 1 0 2.001424 -0.961011 2.661422 8 1 0 2.066454 0.847873 2.667773 9 1 0 -0.160086 -0.047464 3.927080 10 1 0 -0.172858 -0.033456 -1.029605 11 6 0 -0.851503 -0.968432 2.145026 12 1 0 -1.121283 -1.876636 2.651835 13 6 0 -0.855466 -0.963808 0.750673 14 1 0 -1.129024 -1.868393 0.239420 15 1 0 -0.271943 1.054031 0.408085 16 1 0 -0.270901 1.047912 2.495732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824846 0.000000 3 C 2.208628 2.960994 0.000000 4 H 2.483473 3.617898 1.070758 0.000000 5 H 2.471299 3.605277 1.073531 1.810613 0.000000 6 C 2.961039 2.209832 1.375977 2.124303 2.123916 7 H 3.616568 2.486591 2.123980 2.445797 3.041157 8 H 3.609456 2.474868 2.124499 3.041222 2.441543 9 H 3.893059 1.074274 3.735900 4.385158 4.407375 10 H 1.074306 3.893101 2.671113 2.662018 2.708849 11 C 2.411782 1.370085 3.145471 3.438174 3.933332 12 H 3.357092 2.110898 3.946768 4.062115 4.843516 13 C 1.370052 2.411478 2.824128 2.899525 3.474288 14 H 2.110564 3.357059 3.501764 3.255684 4.192937 15 H 1.070678 2.654322 2.382251 3.031039 2.341881 16 H 2.653748 1.070916 2.926650 3.784136 3.254926 6 7 8 9 10 6 C 0.000000 7 H 1.070846 0.000000 8 H 1.073797 1.810064 0.000000 9 H 2.671880 2.666193 2.710160 0.000000 10 H 3.735972 4.383097 4.411560 4.956722 0.000000 11 C 2.823940 2.899295 3.476594 2.121781 3.378317 12 H 3.500586 3.254191 4.193433 2.428173 4.224905 13 C 3.145406 3.436974 3.936379 3.378284 2.121532 14 H 3.946949 4.060682 4.846244 4.225335 2.427277 15 H 2.924983 3.782343 3.258342 3.689055 1.805380 16 H 2.387589 3.037546 2.352199 1.805793 3.688763 11 12 13 14 15 11 C 0.000000 12 H 1.074463 0.000000 13 C 1.394367 2.125637 0.000000 14 H 2.125625 2.412441 1.074471 0.000000 15 H 2.728225 3.787427 2.128271 3.050179 0.000000 16 H 2.127379 3.049673 2.726530 3.785783 2.087656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427116 1.412680 0.493391 2 6 0 -0.428443 -1.412165 0.494586 3 6 0 1.529784 0.687467 -0.229551 4 1 0 1.424935 1.223811 -1.150346 5 1 0 2.035817 1.218785 0.554094 6 6 0 1.529333 -0.688509 -0.231220 7 1 0 1.423628 -1.221983 -1.153685 8 1 0 2.038572 -1.222751 0.548717 9 1 0 -0.357488 -2.478161 0.381966 10 1 0 -0.355910 2.478559 0.379534 11 6 0 -1.293970 -0.696973 -0.290587 12 1 0 -1.829468 -1.205862 -1.070808 13 6 0 -1.293669 0.697394 -0.290507 14 1 0 -1.829716 1.206579 -1.070168 15 1 0 -0.120511 1.044659 1.450942 16 1 0 -0.125371 -1.042990 1.453084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457581 3.6244555 2.3547330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5603650331 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) = -231.603206709 A.U. after 10 cycles Convg = 0.1923D-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 6 0.000126151 -0.000028521 -0.000028867 2 6 0.000086885 0.000023755 -0.000050107 3 6 -0.000118174 -0.000053370 0.000105848 4 1 0.000048077 0.000008880 -0.000016046 5 1 0.000224548 0.000061624 -0.000113079 6 6 0.000008527 -0.000052868 0.000026212 7 1 -0.000063431 -0.000003463 -0.000001095 8 1 -0.000135182 0.000044436 -0.000039961 9 1 -0.000002960 -0.000010524 0.000002925 10 1 -0.000025221 0.000000703 -0.000001361 11 6 -0.000019177 0.000038276 0.000006115 12 1 0.000003524 0.000001707 0.000006079 13 6 -0.000032070 -0.000000230 0.000003020 14 1 0.000009530 -0.000003988 0.000004579 15 1 -0.000224242 0.000033062 0.000050070 16 1 0.000113214 -0.000059481 0.000045666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224548 RMS 0.000069443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151613 RMS 0.000035925 Search for a saddle point. Step number 34 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.10255 0.00648 0.01183 0.01882 0.02190 Eigenvalues --- 0.02405 0.02508 0.02736 0.03023 0.03543 Eigenvalues --- 0.03750 0.04561 0.06493 0.07797 0.08621 Eigenvalues --- 0.09828 0.10561 0.11228 0.11327 0.12018 Eigenvalues --- 0.12594 0.13654 0.17399 0.18600 0.18937 Eigenvalues --- 0.19439 0.24932 0.27964 0.29097 0.34691 Eigenvalues --- 0.36814 0.38973 0.40258 0.40306 0.40483 Eigenvalues --- 0.40590 0.40640 0.41133 0.52958 0.58622 Eigenvalues --- 0.61303 0.674571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00711 0.13299 -0.00539 -0.00790 0.13007 R6 R7 R8 R9 R10 1 -0.00373 0.01264 0.08018 0.19302 -0.29870 R11 R12 R13 R14 R15 1 -0.02501 0.00708 0.04866 -0.28632 -0.07517 R16 R17 R18 A1 A2 1 -0.00084 -0.21161 -0.00150 -0.02665 -0.05357 A3 A4 A5 A6 A7 1 0.03795 -0.03997 -0.01996 -0.00128 0.01294 A8 A9 A10 A11 A12 1 -0.06829 0.21591 -0.08631 -0.01941 -0.05235 A13 A14 A15 A16 A17 1 -0.08425 -0.03439 0.03125 0.17568 0.00701 A18 A19 A20 A21 A22 1 -0.05188 0.04410 -0.04280 -0.00848 0.05178 A23 A24 A25 A26 D1 1 -0.21751 -0.15910 -0.23552 -0.18174 -0.00781 D2 D3 D4 D5 D6 1 -0.01734 -0.13238 -0.14191 -0.05887 -0.03850 D7 D8 D9 D10 D11 1 0.05461 0.07498 0.00097 -0.00133 0.16589 D12 D13 D14 D15 D16 1 0.16359 0.07169 0.05310 -0.09012 -0.10871 D17 D18 D19 D20 D21 1 -0.03459 -0.28235 -0.20391 0.30934 0.06157 D22 D23 D24 D25 D26 1 0.14002 0.19081 -0.05696 0.02149 0.00999 D27 D28 D29 D30 D31 1 -0.02525 0.02586 0.00882 -0.00957 -0.00782 D32 D33 1 -0.00715 -0.00540 RFO step: Lambda0=7.356107798D-08 Lambda=-4.96635659D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066738 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00000 0.00000 -0.00002 -0.00002 2.03013 R2 2.58902 0.00001 0.00000 -0.00006 -0.00006 2.58897 R3 2.02329 0.00002 0.00000 -0.00003 -0.00003 2.02325 R4 2.03008 0.00000 0.00000 0.00001 0.00001 2.03010 R5 2.58909 -0.00002 0.00000 -0.00017 -0.00017 2.58891 R6 2.02374 -0.00004 0.00000 -0.00005 -0.00005 2.02369 R7 2.02344 0.00001 0.00000 0.00002 0.00002 2.02345 R8 2.02868 0.00013 0.00000 0.00037 0.00037 2.02905 R9 2.60022 0.00000 0.00000 -0.00022 -0.00022 2.60000 R10 4.50180 0.00001 0.00000 -0.00036 -0.00036 4.50145 R11 4.42551 0.00015 0.00000 0.00086 0.00086 4.42638 R12 2.02360 -0.00001 0.00000 -0.00005 -0.00005 2.02355 R13 2.02918 0.00002 0.00000 0.00005 0.00005 2.02924 R14 4.51189 -0.00007 0.00000 0.00035 0.00035 4.51224 R15 4.44501 -0.00012 0.00000 -0.00070 -0.00070 4.44431 R16 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R17 2.63497 0.00000 0.00000 0.00016 0.00016 2.63513 R18 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 A1 2.09356 0.00001 0.00000 0.00003 0.00003 2.09359 A2 2.00076 0.00002 0.00000 0.00025 0.00025 2.00100 A3 2.10992 -0.00003 0.00000 -0.00023 -0.00023 2.10968 A4 2.09397 -0.00001 0.00000 0.00000 0.00000 2.09397 A5 2.00117 -0.00001 0.00000 0.00012 0.00012 2.00129 A6 2.10802 0.00001 0.00000 -0.00016 -0.00016 2.10786 A7 2.01084 -0.00005 0.00000 -0.00022 -0.00022 2.01063 A8 2.09419 0.00000 0.00000 -0.00002 -0.00002 2.09417 A9 2.05295 0.00002 0.00000 0.00024 0.00024 2.05319 A10 2.08974 0.00003 0.00000 0.00021 0.00021 2.08996 A11 1.72194 -0.00004 0.00000 -0.00059 -0.00059 1.72135 A12 2.09354 0.00002 0.00000 0.00032 0.00032 2.09386 A13 2.09035 -0.00005 0.00000 -0.00003 -0.00003 2.09031 A14 1.71918 0.00004 0.00000 0.00054 0.00054 1.71972 A15 2.00937 0.00004 0.00000 0.00022 0.00022 2.00958 A16 2.05479 -0.00005 0.00000 -0.00125 -0.00125 2.05354 A17 2.07574 -0.00001 0.00000 -0.00007 -0.00007 2.07567 A18 2.11980 0.00001 0.00000 0.00008 0.00008 2.11988 A19 2.06436 0.00000 0.00000 -0.00006 -0.00006 2.06431 A20 2.12029 -0.00001 0.00000 0.00000 0.00000 2.12029 A21 2.07523 0.00001 0.00000 0.00008 0.00008 2.07531 A22 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 A23 1.17995 -0.00004 0.00000 0.00022 0.00022 1.18017 A24 1.46623 -0.00003 0.00000 -0.00021 -0.00021 1.46601 A25 1.17659 -0.00006 0.00000 0.00022 0.00022 1.17681 A26 1.46046 -0.00003 0.00000 0.00055 0.00055 1.46101 D1 2.99920 0.00000 0.00000 0.00046 0.00046 2.99966 D2 0.09201 0.00002 0.00000 0.00008 0.00008 0.09208 D3 -0.58104 -0.00002 0.00000 0.00064 0.00064 -0.58040 D4 2.79495 0.00000 0.00000 0.00026 0.00026 2.79521 D5 -1.79504 -0.00003 0.00000 -0.00006 -0.00006 -1.79510 D6 -1.42439 0.00000 0.00000 0.00039 0.00039 -1.42401 D7 1.76336 -0.00001 0.00000 -0.00020 -0.00020 1.76316 D8 2.13400 0.00002 0.00000 0.00025 0.00025 2.13426 D9 -0.09270 0.00001 0.00000 0.00015 0.00015 -0.09255 D10 -3.00014 0.00002 0.00000 0.00037 0.00037 -2.99977 D11 -2.79294 0.00002 0.00000 0.00022 0.00022 -2.79272 D12 0.58281 0.00004 0.00000 0.00043 0.00043 0.58324 D13 1.79656 0.00002 0.00000 -0.00007 -0.00007 1.79649 D14 1.42530 0.00001 0.00000 0.00021 0.00021 1.42550 D15 -1.76437 0.00000 0.00000 -0.00015 -0.00015 -1.76452 D16 -2.13563 0.00000 0.00000 0.00012 0.00012 -2.13551 D17 -0.00049 -0.00003 0.00000 -0.00003 -0.00003 -0.00053 D18 2.67688 -0.00001 0.00000 0.00126 0.00126 2.67813 D19 -2.25173 -0.00002 0.00000 0.00096 0.00096 -2.25078 D20 -2.68198 0.00001 0.00000 0.00009 0.00009 -2.68189 D21 -0.00461 0.00004 0.00000 0.00138 0.00138 -0.00323 D22 1.34997 0.00002 0.00000 0.00108 0.00108 1.35105 D23 2.25111 -0.00004 0.00000 -0.00023 -0.00023 2.25088 D24 -1.35470 -0.00001 0.00000 0.00105 0.00105 -1.35365 D25 -0.00013 -0.00003 0.00000 0.00076 0.00076 0.00063 D26 0.25521 -0.00001 0.00000 -0.00138 -0.00138 0.25383 D27 -2.02363 0.00000 0.00000 -0.00103 -0.00103 -2.02466 D28 2.02749 0.00003 0.00000 -0.00081 -0.00081 2.02668 D29 -0.24943 0.00000 0.00000 -0.00086 -0.00086 -0.25029 D30 0.00127 0.00001 0.00000 -0.00016 -0.00016 0.00111 D31 2.90988 -0.00001 0.00000 0.00023 0.00023 2.91011 D32 -2.90764 0.00002 0.00000 0.00005 0.00005 -2.90759 D33 0.00097 0.00001 0.00000 0.00044 0.00044 0.00141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-2.115334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272140 0.049964 0.036935 2 6 0 -0.265372 0.041079 2.861878 3 6 0 1.814385 -0.042917 0.755357 4 1 0 1.994025 -0.950396 0.216145 5 1 0 2.055502 0.859197 0.225314 6 6 0 1.818683 -0.048176 2.131203 7 1 0 2.001228 -0.960049 2.662065 8 1 0 2.066007 0.848972 2.666978 9 1 0 -0.160006 -0.048248 3.927242 10 1 0 -0.173027 -0.032899 -1.029567 11 6 0 -0.851595 -0.968518 2.144980 12 1 0 -1.121383 -1.876842 2.651583 13 6 0 -0.855423 -0.963694 0.750544 14 1 0 -1.129280 -1.868104 0.239149 15 1 0 -0.271502 1.053978 0.408780 16 1 0 -0.271189 1.047582 2.496202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824965 0.000000 3 C 2.208697 2.961397 0.000000 4 H 2.483614 3.617707 1.070766 0.000000 5 H 2.471489 3.606555 1.073728 1.810660 0.000000 6 C 2.960933 2.210235 1.375862 2.124192 2.124104 7 H 3.616578 2.485892 2.124047 2.445950 3.041440 8 H 3.608666 2.475077 2.124400 3.041298 2.441708 9 H 3.893162 1.074282 3.736188 4.384742 4.408651 10 H 1.074298 3.893244 2.671303 2.662651 2.708671 11 C 2.411831 1.369995 3.145670 3.437773 3.934065 12 H 3.357110 2.110782 3.946858 4.061456 4.844098 13 C 1.370022 2.411527 2.824134 2.899157 3.474519 14 H 2.110584 3.357086 3.501849 3.255418 4.192994 15 H 1.070660 2.653996 2.382062 3.031046 2.342338 16 H 2.653909 1.070888 2.927344 3.784411 3.256671 6 7 8 9 10 6 C 0.000000 7 H 1.070818 0.000000 8 H 1.073825 1.810188 0.000000 9 H 2.672259 2.665143 2.710794 0.000000 10 H 3.735988 4.383508 4.410829 4.956850 0.000000 11 C 2.824465 2.899319 3.476802 2.121709 3.378400 12 H 3.501257 3.254430 4.194014 2.428025 4.224971 13 C 3.145670 3.437206 3.936145 3.378322 2.121518 14 H 3.947466 4.061424 4.846310 4.225328 2.427352 15 H 2.924099 3.781389 3.256598 3.688754 1.805503 16 H 2.387775 3.036769 2.351827 1.805846 3.688919 11 12 13 14 15 11 C 0.000000 12 H 1.074470 0.000000 13 C 1.394450 2.125682 0.000000 14 H 2.125690 2.412464 1.074467 0.000000 15 H 2.727891 3.787107 2.128091 3.050102 0.000000 16 H 2.127178 3.049464 2.726515 3.785741 2.087432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426092 1.412843 0.493590 2 6 0 -0.429572 -1.412120 0.494235 3 6 0 1.530267 0.686560 -0.229954 4 1 0 1.425207 1.222403 -1.151026 5 1 0 2.037018 1.218414 0.553134 6 6 0 1.529241 -0.689301 -0.230833 7 1 0 1.422874 -1.223545 -1.152745 8 1 0 2.037664 -1.223292 0.549845 9 1 0 -0.359284 -2.478122 0.381185 10 1 0 -0.354342 2.478726 0.380174 11 6 0 -1.294584 -0.696111 -0.290604 12 1 0 -1.830472 -1.204440 -1.070933 13 6 0 -1.293197 0.698338 -0.290357 14 1 0 -1.829165 1.208023 -1.069740 15 1 0 -0.119446 1.043998 1.450792 16 1 0 -0.126429 -1.043421 1.452862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457749 3.6240223 2.3544454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5559959464 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) = -231.603207009 A.U. after 10 cycles Convg = 0.1645D-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 6 0.000025843 -0.000068991 0.000002055 2 6 -0.000030290 0.000048853 -0.000033132 3 6 0.000009285 0.000010295 0.000033299 4 1 0.000040826 0.000008071 -0.000013335 5 1 0.000157952 -0.000043012 -0.000021861 6 6 0.000016146 0.000000992 0.000034979 7 1 -0.000026593 -0.000010762 -0.000013406 8 1 -0.000117021 0.000009025 -0.000038695 9 1 -0.000000900 -0.000000980 -0.000004295 10 1 -0.000011133 0.000008721 -0.000001246 11 6 0.000028117 -0.000012378 0.000013353 12 1 0.000004822 -0.000003020 -0.000002587 13 6 -0.000052947 0.000044849 -0.000026385 14 1 0.000020620 -0.000007471 0.000003231 15 1 -0.000213184 0.000050818 0.000021176 16 1 0.000148456 -0.000035010 0.000046850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213184 RMS 0.000053891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141064 RMS 0.000026024 Search for a saddle point. Step number 35 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.10303 0.00426 0.00998 0.01866 0.02196 Eigenvalues --- 0.02288 0.02512 0.02757 0.03007 0.03190 Eigenvalues --- 0.03753 0.04512 0.06526 0.07776 0.08679 Eigenvalues --- 0.09815 0.10276 0.11199 0.11392 0.12064 Eigenvalues --- 0.12567 0.13655 0.17095 0.18354 0.18845 Eigenvalues --- 0.19422 0.24757 0.27835 0.28438 0.34784 Eigenvalues --- 0.36871 0.38941 0.40260 0.40306 0.40482 Eigenvalues --- 0.40595 0.40640 0.41103 0.52268 0.58512 Eigenvalues --- 0.61290 0.673631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00736 -0.13637 0.00604 0.00772 -0.13211 R6 R7 R8 R9 R10 1 0.00185 -0.01201 -0.07863 -0.19556 0.29381 R11 R12 R13 R14 R15 1 0.00330 -0.00675 -0.04534 0.27231 0.03783 R16 R17 R18 A1 A2 1 0.00076 0.21284 0.00165 0.02578 0.04852 A3 A4 A5 A6 A7 1 -0.02670 0.03945 0.01722 0.00676 -0.01345 A8 A9 A10 A11 A12 1 0.07192 -0.20791 0.08564 0.01325 0.04976 A13 A14 A15 A16 A17 1 0.07634 0.05232 -0.02811 -0.17000 -0.00565 A18 A19 A20 A21 A22 1 0.05338 -0.04600 0.04757 0.00598 -0.05579 A23 A24 A25 A26 D1 1 0.22902 0.16930 0.23991 0.20032 -0.00214 D2 D3 D4 D5 D6 1 0.01658 0.13525 0.15397 0.06289 0.04462 D7 D8 D9 D10 D11 1 -0.06351 -0.08178 0.00729 0.00508 -0.16273 D12 D13 D14 D15 D16 1 -0.16494 -0.08057 -0.05367 0.08649 0.11339 D17 D18 D19 D20 D21 1 0.06534 0.29681 0.21337 -0.28445 -0.05298 D22 D23 D24 D25 D26 1 -0.13641 -0.15230 0.07917 -0.00427 -0.00909 D27 D28 D29 D30 D31 1 0.02111 -0.05030 -0.04820 0.02097 0.01025 D32 D33 1 0.01364 0.00293 RFO step: Lambda0=2.140458637D-09 Lambda=-5.32661873D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121650 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00000 0.00000 -0.00003 -0.00003 2.03010 R2 2.58897 -0.00003 0.00000 -0.00004 -0.00004 2.58892 R3 2.02325 0.00002 0.00000 -0.00015 -0.00015 2.02310 R4 2.03010 0.00000 0.00000 0.00000 0.00000 2.03009 R5 2.58891 0.00001 0.00000 0.00005 0.00005 2.58896 R6 2.02369 -0.00004 0.00000 -0.00001 -0.00001 2.02367 R7 2.02345 0.00001 0.00000 0.00004 0.00004 2.02349 R8 2.02905 -0.00001 0.00000 -0.00029 -0.00029 2.02876 R9 2.60000 -0.00001 0.00000 0.00009 0.00009 2.60009 R10 4.50145 0.00007 0.00000 -0.00006 -0.00006 4.50138 R11 4.42638 0.00014 0.00000 0.00231 0.00231 4.42868 R12 2.02355 0.00000 0.00000 0.00000 0.00000 2.02355 R13 2.02924 -0.00002 0.00000 0.00007 0.00007 2.02931 R14 4.51224 -0.00002 0.00000 0.00000 0.00000 4.51224 R15 4.44431 -0.00010 0.00000 -0.00133 -0.00133 4.44298 R16 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R17 2.63513 0.00001 0.00000 -0.00004 -0.00004 2.63509 R18 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 A1 2.09359 0.00001 0.00000 0.00021 0.00021 2.09380 A2 2.00100 0.00000 0.00000 0.00022 0.00022 2.00122 A3 2.10968 -0.00002 0.00000 -0.00047 -0.00047 2.10921 A4 2.09397 -0.00002 0.00000 -0.00021 -0.00021 2.09377 A5 2.00129 -0.00001 0.00000 -0.00020 -0.00020 2.00109 A6 2.10786 0.00003 0.00000 0.00051 0.00051 2.10838 A7 2.01063 -0.00003 0.00000 0.00004 0.00004 2.01066 A8 2.09417 0.00000 0.00000 -0.00034 -0.00034 2.09383 A9 2.05319 0.00001 0.00000 0.00102 0.00102 2.05420 A10 2.08996 0.00002 0.00000 -0.00013 -0.00013 2.08982 A11 1.72135 -0.00002 0.00000 -0.00103 -0.00103 1.72032 A12 2.09386 -0.00001 0.00000 -0.00004 -0.00004 2.09382 A13 2.09031 -0.00002 0.00000 0.00016 0.00016 2.09047 A14 1.71972 0.00003 0.00000 0.00094 0.00094 1.72066 A15 2.00958 0.00003 0.00000 0.00020 0.00020 2.00978 A16 2.05354 -0.00001 0.00000 -0.00102 -0.00102 2.05251 A17 2.07567 0.00000 0.00000 0.00001 0.00001 2.07568 A18 2.11988 0.00001 0.00000 0.00011 0.00011 2.11999 A19 2.06431 -0.00001 0.00000 -0.00002 -0.00002 2.06429 A20 2.12029 -0.00001 0.00000 -0.00015 -0.00015 2.12014 A21 2.07531 0.00000 0.00000 0.00010 0.00010 2.07541 A22 2.06432 0.00000 0.00000 0.00009 0.00009 2.06442 A23 1.18017 0.00001 0.00000 -0.00047 -0.00047 1.17970 A24 1.46601 -0.00001 0.00000 -0.00137 -0.00137 1.46464 A25 1.17681 -0.00001 0.00000 0.00022 0.00022 1.17704 A26 1.46101 0.00000 0.00000 0.00099 0.00099 1.46200 D1 2.99966 0.00000 0.00000 0.00032 0.00032 2.99997 D2 0.09208 0.00002 0.00000 0.00011 0.00011 0.09219 D3 -0.58040 -0.00001 0.00000 0.00025 0.00025 -0.58015 D4 2.79521 0.00001 0.00000 0.00004 0.00004 2.79526 D5 -1.79510 0.00000 0.00000 -0.00019 -0.00019 -1.79530 D6 -1.42401 -0.00001 0.00000 0.00041 0.00041 -1.42360 D7 1.76316 0.00000 0.00000 -0.00014 -0.00014 1.76302 D8 2.13426 0.00000 0.00000 0.00046 0.00046 2.13472 D9 -0.09255 0.00000 0.00000 0.00068 0.00068 -0.09187 D10 -2.99977 0.00000 0.00000 0.00019 0.00019 -2.99958 D11 -2.79272 0.00000 0.00000 0.00045 0.00045 -2.79227 D12 0.58324 -0.00001 0.00000 -0.00004 -0.00004 0.58320 D13 1.79649 0.00000 0.00000 -0.00004 -0.00004 1.79645 D14 1.42550 0.00000 0.00000 0.00054 0.00054 1.42605 D15 -1.76452 0.00000 0.00000 0.00016 0.00016 -1.76436 D16 -2.13551 0.00001 0.00000 0.00075 0.00075 -2.13476 D17 -0.00053 -0.00002 0.00000 0.00047 0.00047 -0.00005 D18 2.67813 0.00000 0.00000 0.00130 0.00130 2.67943 D19 -2.25078 -0.00003 0.00000 0.00104 0.00104 -2.24973 D20 -2.68189 0.00001 0.00000 0.00153 0.00153 -2.68036 D21 -0.00323 0.00003 0.00000 0.00236 0.00236 -0.00087 D22 1.35105 0.00000 0.00000 0.00210 0.00210 1.35315 D23 2.25088 -0.00003 0.00000 0.00070 0.00070 2.25158 D24 -1.35365 -0.00001 0.00000 0.00153 0.00153 -1.35212 D25 0.00063 -0.00004 0.00000 0.00128 0.00128 0.00191 D26 0.25383 0.00000 0.00000 -0.00295 -0.00295 0.25088 D27 -2.02466 0.00001 0.00000 -0.00232 -0.00232 -2.02698 D28 2.02668 0.00000 0.00000 -0.00213 -0.00213 2.02456 D29 -0.25029 -0.00001 0.00000 -0.00219 -0.00219 -0.25248 D30 0.00111 0.00002 0.00000 0.00035 0.00035 0.00147 D31 2.91011 0.00000 0.00000 0.00056 0.00056 2.91067 D32 -2.90759 0.00001 0.00000 -0.00013 -0.00013 -2.90772 D33 0.00141 -0.00001 0.00000 0.00007 0.00007 0.00148 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-2.652010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271990 0.050525 0.037173 2 6 0 -0.265509 0.040704 2.862042 3 6 0 1.814071 -0.043820 0.755086 4 1 0 1.993245 -0.952294 0.217356 5 1 0 2.056355 0.857161 0.223962 6 6 0 1.818719 -0.047226 2.130982 7 1 0 2.001464 -0.958389 2.662992 8 1 0 2.065365 0.850813 2.665655 9 1 0 -0.160047 -0.049335 3.927334 10 1 0 -0.173010 -0.031473 -1.029392 11 6 0 -0.851302 -0.968840 2.144669 12 1 0 -1.121114 -1.877338 2.650944 13 6 0 -0.855202 -0.963514 0.750257 14 1 0 -1.129186 -1.867657 0.238468 15 1 0 -0.271492 1.054088 0.410006 16 1 0 -0.271454 1.047523 2.497255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824893 0.000000 3 C 2.208156 2.961598 0.000000 4 H 2.483827 3.616957 1.070785 0.000000 5 H 2.471183 3.607924 1.073574 1.810566 0.000000 6 C 2.960516 2.210472 1.375908 2.124046 2.123938 7 H 3.616826 2.485352 2.124067 2.445658 3.041070 8 H 3.607300 2.475443 2.124569 3.041474 2.441718 9 H 3.893052 1.074279 3.736353 4.383599 4.410118 10 H 1.074282 3.893202 2.670769 2.663635 2.707515 11 C 2.411689 1.370020 3.144967 3.436023 3.934192 12 H 3.357003 2.110808 3.946059 4.059223 4.843969 13 C 1.370000 2.411603 2.823275 2.897888 3.474048 14 H 2.110622 3.357219 3.500863 3.253907 4.191958 15 H 1.070581 2.653199 2.382028 3.031784 2.343559 16 H 2.654432 1.070883 2.928413 3.784979 3.259263 6 7 8 9 10 6 C 0.000000 7 H 1.070816 0.000000 8 H 1.073864 1.810332 0.000000 9 H 2.672527 2.664032 2.711929 0.000000 10 H 3.735666 4.384201 4.409323 4.956775 0.000000 11 C 2.824637 2.899490 3.476997 2.121606 3.378373 12 H 3.501755 3.255012 4.194839 2.427841 4.225044 13 C 3.145765 3.437895 3.935765 3.378280 2.121612 14 H 3.947876 4.062765 4.846285 4.225311 2.427615 15 H 2.922950 3.780521 3.254256 3.688029 1.805549 16 H 2.387773 3.036002 2.351123 1.805723 3.689331 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 C 1.394428 2.125652 0.000000 14 H 2.125723 2.412510 1.074462 0.000000 15 H 2.727173 3.786413 2.127723 3.049861 0.000000 16 H 2.127501 3.049649 2.727092 3.786304 2.087259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425401 1.412609 0.494207 2 6 0 -0.430209 -1.412280 0.493828 3 6 0 1.529840 0.686357 -0.230734 4 1 0 1.424134 1.220817 -1.152558 5 1 0 2.037539 1.219084 0.550933 6 6 0 1.529339 -0.689552 -0.230064 7 1 0 1.423190 -1.224840 -1.151392 8 1 0 2.037282 -1.222634 0.551602 9 1 0 -0.360343 -2.478223 0.379984 10 1 0 -0.353227 2.478547 0.381736 11 6 0 -1.294634 -0.695502 -0.291000 12 1 0 -1.830771 -1.203295 -1.071503 13 6 0 -1.292781 0.698925 -0.290143 14 1 0 -1.828684 1.209213 -1.069171 15 1 0 -0.119087 1.042617 1.450984 16 1 0 -0.126952 -1.044627 1.452815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457329 3.6245849 2.3547691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5630807556 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) = -231.603207265 A.U. after 9 cycles Convg = 0.5211D-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 6 0.000085898 -0.000082581 0.000013910 2 6 0.000029141 0.000013698 -0.000008468 3 6 0.000035792 -0.000064222 0.000110322 4 1 0.000041418 0.000026991 -0.000026376 5 1 0.000139762 0.000060379 -0.000098738 6 6 -0.000070678 -0.000016252 0.000074219 7 1 -0.000007391 0.000005007 -0.000004804 8 1 -0.000078420 -0.000029106 -0.000065018 9 1 -0.000002225 0.000002364 0.000005024 10 1 -0.000016676 0.000005753 -0.000006647 11 6 -0.000027142 0.000024050 -0.000014584 12 1 0.000020903 -0.000004021 0.000003635 13 6 -0.000104054 -0.000008285 0.000008577 14 1 0.000028033 -0.000014048 0.000006566 15 1 -0.000193654 0.000130464 -0.000001951 16 1 0.000119293 -0.000050190 0.000004335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193654 RMS 0.000060710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116198 RMS 0.000029850 Search for a saddle point. Step number 36 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.10460 0.00495 0.00918 0.01812 0.02100 Eigenvalues --- 0.02225 0.02458 0.02701 0.02924 0.03170 Eigenvalues --- 0.03859 0.04452 0.06561 0.07726 0.08652 Eigenvalues --- 0.09501 0.10115 0.11182 0.11386 0.12106 Eigenvalues --- 0.12569 0.13665 0.16634 0.18277 0.18812 Eigenvalues --- 0.19430 0.24531 0.27515 0.28379 0.34913 Eigenvalues --- 0.36921 0.39027 0.40262 0.40306 0.40482 Eigenvalues --- 0.40598 0.40638 0.41109 0.51789 0.58401 Eigenvalues --- 0.61282 0.673811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00736 -0.13700 0.00628 0.00771 -0.13314 R6 R7 R8 R9 R10 1 0.00182 -0.01212 -0.07550 -0.19575 0.29007 R11 R12 R13 R14 R15 1 -0.01709 -0.00615 -0.04477 0.27709 0.03832 R16 R17 R18 A1 A2 1 0.00070 0.21276 0.00177 0.02335 0.04623 A3 A4 A5 A6 A7 1 -0.02178 0.04136 0.01532 0.00700 -0.00470 A8 A9 A10 A11 A12 1 0.07020 -0.20684 0.07841 0.01986 0.04744 A13 A14 A15 A16 A17 1 0.07812 0.04907 -0.02866 -0.16204 -0.00490 A18 A19 A20 A21 A22 1 0.05312 -0.04652 0.04914 0.00571 -0.05785 A23 A24 A25 A26 D1 1 0.23314 0.18081 0.24094 0.19964 -0.00608 D2 D3 D4 D5 D6 1 0.01668 0.13119 0.15395 0.06435 0.04164 D7 D8 D9 D10 D11 1 -0.06177 -0.08449 0.00596 0.00398 -0.16439 D12 D13 D14 D15 D16 1 -0.16637 -0.08299 -0.05735 0.08525 0.11089 D17 D18 D19 D20 D21 1 0.06407 0.29326 0.20587 -0.28645 -0.05727 D22 D23 D24 D25 D26 1 -0.14466 -0.14750 0.08168 -0.00571 0.00496 D27 D28 D29 D30 D31 1 0.03109 -0.04821 -0.04548 0.02464 0.01014 D32 D33 1 0.01740 0.00289 RFO step: Lambda0=6.456229468D-09 Lambda=-3.18771560D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022333 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R2 2.58892 0.00004 0.00000 0.00007 0.00007 2.58900 R3 2.02310 0.00008 0.00000 0.00012 0.00012 2.02323 R4 2.03009 0.00000 0.00000 0.00000 0.00000 2.03010 R5 2.58896 0.00000 0.00000 -0.00008 -0.00008 2.58888 R6 2.02367 -0.00003 0.00000 -0.00003 -0.00003 2.02364 R7 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R8 2.02876 0.00010 0.00000 0.00029 0.00029 2.02906 R9 2.60009 0.00000 0.00000 -0.00007 -0.00007 2.60003 R10 4.50138 0.00008 0.00000 0.00083 0.00083 4.50221 R11 4.42868 0.00012 0.00000 0.00173 0.00173 4.43041 R12 2.02355 -0.00001 0.00000 -0.00004 -0.00004 2.02351 R13 2.02931 -0.00006 0.00000 -0.00008 -0.00008 2.02923 R14 4.51224 -0.00005 0.00000 0.00017 0.00017 4.51240 R15 4.44298 -0.00008 0.00000 0.00058 0.00058 4.44356 R16 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R17 2.63509 -0.00001 0.00000 0.00005 0.00005 2.63513 R18 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 A1 2.09380 0.00000 0.00000 -0.00006 -0.00006 2.09374 A2 2.00122 0.00000 0.00000 0.00008 0.00008 2.00130 A3 2.10921 -0.00001 0.00000 -0.00022 -0.00022 2.10899 A4 2.09377 0.00000 0.00000 0.00007 0.00007 2.09384 A5 2.00109 0.00000 0.00000 0.00009 0.00009 2.00118 A6 2.10838 0.00000 0.00000 -0.00012 -0.00012 2.10826 A7 2.01066 -0.00004 0.00000 -0.00037 -0.00037 2.01029 A8 2.09383 0.00000 0.00000 0.00002 0.00002 2.09386 A9 2.05420 0.00001 0.00000 -0.00001 -0.00001 2.05420 A10 2.08982 0.00004 0.00000 0.00022 0.00022 2.09004 A11 1.72032 -0.00001 0.00000 -0.00009 -0.00009 1.72022 A12 2.09382 0.00002 0.00000 0.00015 0.00015 2.09398 A13 2.09047 -0.00005 0.00000 -0.00009 -0.00009 2.09038 A14 1.72066 0.00001 0.00000 -0.00002 -0.00002 1.72064 A15 2.00978 0.00002 0.00000 0.00012 0.00012 2.00990 A16 2.05251 0.00000 0.00000 -0.00061 -0.00061 2.05190 A17 2.07568 -0.00002 0.00000 -0.00012 -0.00012 2.07556 A18 2.11999 0.00001 0.00000 0.00005 0.00005 2.12003 A19 2.06429 0.00000 0.00000 0.00000 0.00000 2.06430 A20 2.12014 -0.00001 0.00000 -0.00007 -0.00007 2.12007 A21 2.07541 0.00001 0.00000 0.00009 0.00009 2.07550 A22 2.06442 0.00000 0.00000 -0.00002 -0.00002 2.06440 A23 1.17970 0.00000 0.00000 -0.00035 -0.00035 1.17935 A24 1.46464 0.00001 0.00000 -0.00053 -0.00053 1.46411 A25 1.17704 0.00000 0.00000 0.00021 0.00021 1.17725 A26 1.46200 0.00000 0.00000 0.00019 0.00019 1.46219 D1 2.99997 0.00000 0.00000 0.00032 0.00032 3.00029 D2 0.09219 0.00003 0.00000 0.00032 0.00032 0.09251 D3 -0.58015 -0.00002 0.00000 -0.00018 -0.00018 -0.58033 D4 2.79526 0.00000 0.00000 -0.00018 -0.00018 2.79507 D5 -1.79530 -0.00001 0.00000 -0.00025 -0.00025 -1.79555 D6 -1.42360 0.00000 0.00000 -0.00014 -0.00014 -1.42374 D7 1.76302 0.00001 0.00000 0.00025 0.00025 1.76327 D8 2.13472 0.00002 0.00000 0.00036 0.00036 2.13508 D9 -0.09187 -0.00001 0.00000 -0.00018 -0.00018 -0.09205 D10 -2.99958 0.00000 0.00000 0.00019 0.00019 -2.99939 D11 -2.79227 -0.00001 0.00000 -0.00032 -0.00032 -2.79259 D12 0.58320 0.00001 0.00000 0.00005 0.00005 0.58325 D13 1.79645 -0.00001 0.00000 -0.00008 -0.00008 1.79638 D14 1.42605 0.00000 0.00000 0.00000 0.00000 1.42605 D15 -1.76436 -0.00002 0.00000 0.00005 0.00005 -1.76430 D16 -2.13476 0.00000 0.00000 0.00013 0.00013 -2.13463 D17 -0.00005 0.00000 0.00000 -0.00061 -0.00061 -0.00066 D18 2.67943 -0.00001 0.00000 -0.00012 -0.00012 2.67931 D19 -2.24973 -0.00002 0.00000 0.00012 0.00012 -2.24961 D20 -2.68036 0.00001 0.00000 -0.00020 -0.00020 -2.68056 D21 -0.00087 0.00000 0.00000 0.00029 0.00029 -0.00059 D22 1.35315 -0.00001 0.00000 0.00053 0.00053 1.35368 D23 2.25158 0.00000 0.00000 -0.00068 -0.00068 2.25090 D24 -1.35212 -0.00001 0.00000 -0.00020 -0.00020 -1.35232 D25 0.00191 -0.00002 0.00000 0.00004 0.00004 0.00195 D26 0.25088 0.00003 0.00000 -0.00030 -0.00030 0.25058 D27 -2.02698 0.00004 0.00000 -0.00024 -0.00024 -2.02722 D28 2.02456 0.00003 0.00000 -0.00001 -0.00001 2.02454 D29 -0.25248 0.00000 0.00000 0.00020 0.00020 -0.25228 D30 0.00147 0.00000 0.00000 -0.00027 -0.00027 0.00119 D31 2.91067 -0.00002 0.00000 -0.00025 -0.00025 2.91042 D32 -2.90772 0.00002 0.00000 0.00011 0.00011 -2.90761 D33 0.00148 0.00000 0.00000 0.00013 0.00013 0.00161 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.561584D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,13) 1.37 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0706 -DE/DX = 0.0001 ! ! R4 R(2,9) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,11) 1.37 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0709 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0708 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0736 -DE/DX = 0.0001 ! ! R9 R(3,6) 1.3759 -DE/DX = 0.0 ! ! R10 R(3,15) 2.382 -DE/DX = 0.0001 ! ! R11 R(5,15) 2.3436 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0708 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0739 -DE/DX = -0.0001 ! ! R14 R(6,16) 2.3878 -DE/DX = 0.0 ! ! R15 R(8,16) 2.3511 -DE/DX = -0.0001 ! ! R16 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3944 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0745 -DE/DX = 0.0 ! ! A1 A(10,1,13) 119.9661 -DE/DX = 0.0 ! ! A2 A(10,1,15) 114.6616 -DE/DX = 0.0 ! ! A3 A(13,1,15) 120.8487 -DE/DX = 0.0 ! ! A4 A(9,2,11) 119.964 -DE/DX = 0.0 ! ! A5 A(9,2,16) 114.654 -DE/DX = 0.0 ! ! A6 A(11,2,16) 120.801 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.2024 -DE/DX = 0.0 ! ! A8 A(4,3,6) 119.9678 -DE/DX = 0.0 ! ! A9 A(4,3,15) 117.6973 -DE/DX = 0.0 ! ! A10 A(5,3,6) 119.7381 -DE/DX = 0.0 ! ! A11 A(6,3,15) 98.567 -DE/DX = 0.0 ! ! A12 A(3,6,7) 119.9673 -DE/DX = 0.0 ! ! A13 A(3,6,8) 119.7752 -DE/DX = 0.0 ! ! A14 A(3,6,16) 98.5865 -DE/DX = 0.0 ! ! A15 A(7,6,8) 115.1519 -DE/DX = 0.0 ! ! A16 A(7,6,16) 117.6004 -DE/DX = 0.0 ! ! A17 A(2,11,12) 118.9277 -DE/DX = 0.0 ! ! A18 A(2,11,13) 121.4663 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.2753 -DE/DX = 0.0 ! ! A20 A(1,13,11) 121.4752 -DE/DX = 0.0 ! ! A21 A(1,13,14) 118.9124 -DE/DX = 0.0 ! ! A22 A(11,13,14) 118.2823 -DE/DX = 0.0 ! ! A23 A(1,15,3) 67.5918 -DE/DX = 0.0 ! ! A24 A(1,15,5) 83.9179 -DE/DX = 0.0 ! ! A25 A(2,16,6) 67.4393 -DE/DX = 0.0 ! ! A26 A(2,16,8) 83.7666 -DE/DX = 0.0 ! ! D1 D(10,1,13,11) 171.8859 -DE/DX = 0.0 ! ! D2 D(10,1,13,14) 5.2823 -DE/DX = 0.0 ! ! D3 D(15,1,13,11) -33.24 -DE/DX = 0.0 ! ! D4 D(15,1,13,14) 160.1564 -DE/DX = 0.0 ! ! D5 D(10,1,15,3) -102.863 -DE/DX = 0.0 ! ! D6 D(10,1,15,5) -81.5663 -DE/DX = 0.0 ! ! D7 D(13,1,15,3) 101.0136 -DE/DX = 0.0 ! ! D8 D(13,1,15,5) 122.3103 -DE/DX = 0.0 ! ! D9 D(9,2,11,12) -5.2637 -DE/DX = 0.0 ! ! D10 D(9,2,11,13) -171.8633 -DE/DX = 0.0 ! ! D11 D(16,2,11,12) -159.9854 -DE/DX = 0.0 ! ! D12 D(16,2,11,13) 33.415 -DE/DX = 0.0 ! ! D13 D(9,2,16,6) 102.9292 -DE/DX = 0.0 ! ! D14 D(9,2,16,8) 81.7066 -DE/DX = 0.0 ! ! D15 D(11,2,16,6) -101.0901 -DE/DX = 0.0 ! ! D16 D(11,2,16,8) -122.3128 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -0.0031 -DE/DX = 0.0 ! ! D18 D(4,3,6,8) 153.52 -DE/DX = 0.0 ! ! D19 D(4,3,6,16) -128.9001 -DE/DX = 0.0 ! ! D20 D(5,3,6,7) -153.5731 -DE/DX = 0.0 ! ! D21 D(5,3,6,8) -0.0501 -DE/DX = 0.0 ! ! D22 D(5,3,6,16) 77.5298 -DE/DX = 0.0 ! ! D23 D(15,3,6,7) 129.0063 -DE/DX = 0.0 ! ! D24 D(15,3,6,8) -77.4706 -DE/DX = 0.0 ! ! D25 D(15,3,6,16) 0.1093 -DE/DX = 0.0 ! ! D26 D(4,3,15,1) 14.3745 -DE/DX = 0.0 ! ! D27 D(6,3,15,1) -116.1373 -DE/DX = 0.0 ! ! D28 D(3,6,16,2) 115.9985 -DE/DX = 0.0 ! ! D29 D(7,6,16,2) -14.4659 -DE/DX = 0.0 ! ! D30 D(2,11,13,1) 0.084 -DE/DX = 0.0 ! ! D31 D(2,11,13,14) 166.7691 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -166.6001 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271990 0.050525 0.037173 2 6 0 -0.265509 0.040704 2.862042 3 6 0 1.814071 -0.043820 0.755086 4 1 0 1.993245 -0.952294 0.217356 5 1 0 2.056355 0.857161 0.223962 6 6 0 1.818719 -0.047226 2.130982 7 1 0 2.001464 -0.958389 2.662992 8 1 0 2.065365 0.850813 2.665655 9 1 0 -0.160047 -0.049335 3.927334 10 1 0 -0.173010 -0.031473 -1.029392 11 6 0 -0.851302 -0.968840 2.144669 12 1 0 -1.121114 -1.877338 2.650944 13 6 0 -0.855202 -0.963514 0.750257 14 1 0 -1.129186 -1.867657 0.238468 15 1 0 -0.271492 1.054088 0.410006 16 1 0 -0.271454 1.047523 2.497255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824893 0.000000 3 C 2.208156 2.961598 0.000000 4 H 2.483827 3.616957 1.070785 0.000000 5 H 2.471183 3.607924 1.073574 1.810566 0.000000 6 C 2.960516 2.210472 1.375908 2.124046 2.123938 7 H 3.616826 2.485352 2.124067 2.445658 3.041070 8 H 3.607300 2.475443 2.124569 3.041474 2.441718 9 H 3.893052 1.074279 3.736353 4.383599 4.410118 10 H 1.074282 3.893202 2.670769 2.663635 2.707515 11 C 2.411689 1.370020 3.144967 3.436023 3.934192 12 H 3.357003 2.110808 3.946059 4.059223 4.843969 13 C 1.370000 2.411603 2.823275 2.897888 3.474048 14 H 2.110622 3.357219 3.500863 3.253907 4.191958 15 H 1.070581 2.653199 2.382028 3.031784 2.343559 16 H 2.654432 1.070883 2.928413 3.784979 3.259263 6 7 8 9 10 6 C 0.000000 7 H 1.070816 0.000000 8 H 1.073864 1.810332 0.000000 9 H 2.672527 2.664032 2.711929 0.000000 10 H 3.735666 4.384201 4.409323 4.956775 0.000000 11 C 2.824637 2.899490 3.476997 2.121606 3.378373 12 H 3.501755 3.255012 4.194839 2.427841 4.225044 13 C 3.145765 3.437895 3.935765 3.378280 2.121612 14 H 3.947876 4.062765 4.846285 4.225311 2.427615 15 H 2.922950 3.780521 3.254256 3.688029 1.805549 16 H 2.387773 3.036002 2.351123 1.805723 3.689331 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 C 1.394428 2.125652 0.000000 14 H 2.125723 2.412510 1.074462 0.000000 15 H 2.727173 3.786413 2.127723 3.049861 0.000000 16 H 2.127501 3.049649 2.727092 3.786304 2.087259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425401 1.412609 0.494207 2 6 0 -0.430209 -1.412280 0.493828 3 6 0 1.529840 0.686357 -0.230734 4 1 0 1.424134 1.220817 -1.152558 5 1 0 2.037539 1.219084 0.550933 6 6 0 1.529339 -0.689552 -0.230064 7 1 0 1.423190 -1.224840 -1.151392 8 1 0 2.037282 -1.222634 0.551602 9 1 0 -0.360343 -2.478223 0.379984 10 1 0 -0.353227 2.478547 0.381736 11 6 0 -1.294634 -0.695502 -0.291000 12 1 0 -1.830771 -1.203295 -1.071503 13 6 0 -1.292781 0.698925 -0.290143 14 1 0 -1.828684 1.209213 -1.069171 15 1 0 -0.119087 1.042617 1.450984 16 1 0 -0.126952 -1.044627 1.452815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457329 3.6245849 2.3547691 ********************************************************************** 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 -- -11.17187 -11.17139 -11.16235 -11.16211 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67581 -0.63971 -0.59519 Alpha occ. eigenvalues -- -0.56717 -0.56499 -0.51455 -0.50042 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30085 Alpha virt. eigenvalues -- 0.14242 0.17298 0.26624 0.28093 0.31647 Alpha virt. eigenvalues -- 0.32854 0.33400 0.33557 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39625 0.43798 0.44674 0.49574 0.53393 Alpha virt. eigenvalues -- 0.60229 0.66371 0.83948 0.88191 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00366 1.00716 1.02727 1.06615 Alpha virt. eigenvalues -- 1.08575 1.08635 1.10668 1.12709 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30196 1.31994 1.32447 1.33320 Alpha virt. eigenvalues -- 1.37298 1.38085 1.39959 1.42615 1.44084 Alpha virt. eigenvalues -- 1.47238 1.52628 1.57294 1.63117 1.67564 Alpha virt. eigenvalues -- 1.78627 1.88043 1.92912 2.21317 2.29924 Alpha virt. eigenvalues -- 2.77316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308595 -0.029687 0.056979 -0.010099 -0.010882 -0.016218 2 C -0.029687 5.307594 -0.016122 0.000843 0.001092 0.057347 3 C 0.056979 -0.016122 5.344295 0.396643 0.392422 0.439399 4 H -0.010099 0.000843 0.396643 0.461569 -0.024525 -0.046134 5 H -0.010882 0.001092 0.392422 -0.024525 0.478552 -0.049528 6 C -0.016218 0.057347 0.439399 -0.046134 -0.049528 5.343195 7 H 0.000840 -0.010032 -0.046177 -0.002518 0.002165 0.396620 8 H 0.001090 -0.010701 -0.049470 0.002162 -0.002412 0.392395 9 H 0.000194 0.391049 0.000406 -0.000011 -0.000009 -0.005117 10 H 0.391030 0.000195 -0.005150 -0.000224 -0.000034 0.000410 11 C -0.101889 0.464813 -0.023532 0.000720 0.000118 -0.028646 12 H 0.002418 -0.038958 -0.000030 0.000006 0.000001 0.000682 13 C 0.464748 -0.101982 -0.028770 -0.003454 0.000497 -0.023450 14 H -0.039000 0.002420 0.000675 0.000068 -0.000007 -0.000029 15 H 0.400392 -0.000036 -0.018337 0.000598 -0.001638 -0.004713 16 H -0.000056 0.400295 -0.004663 0.000012 0.000160 -0.018048 7 8 9 10 11 12 1 C 0.000840 0.001090 0.000194 0.391030 -0.101889 0.002418 2 C -0.010032 -0.010701 0.391049 0.000195 0.464813 -0.038958 3 C -0.046177 -0.049470 0.000406 -0.005150 -0.023532 -0.000030 4 H -0.002518 0.002162 -0.000011 -0.000224 0.000720 0.000006 5 H 0.002165 -0.002412 -0.000009 -0.000034 0.000118 0.000001 6 C 0.396620 0.392395 -0.005117 0.000410 -0.028646 0.000682 7 H 0.461819 -0.024595 -0.000223 -0.000011 -0.003418 0.000066 8 H -0.024595 0.478580 -0.000035 -0.000009 0.000489 -0.000006 9 H -0.000223 -0.000035 0.470312 -0.000001 -0.046107 -0.002546 10 H -0.000011 -0.000009 -0.000001 0.470258 0.003346 -0.000044 11 C -0.003418 0.000489 -0.046107 0.003346 5.237690 0.406071 12 H 0.000066 -0.000006 -0.002546 -0.000044 0.406071 0.451145 13 C 0.000715 0.000115 0.003347 -0.046092 0.426805 -0.038927 14 H 0.000006 0.000000 -0.000044 -0.002541 -0.038872 -0.001632 15 H 0.000012 0.000161 -0.000035 -0.024149 0.000379 0.000042 16 H 0.000586 -0.001594 -0.024178 -0.000035 -0.053712 0.001904 13 14 15 16 1 C 0.464748 -0.039000 0.400392 -0.000056 2 C -0.101982 0.002420 -0.000036 0.400295 3 C -0.028770 0.000675 -0.018337 -0.004663 4 H -0.003454 0.000068 0.000598 0.000012 5 H 0.000497 -0.000007 -0.001638 0.000160 6 C -0.023450 -0.000029 -0.004713 -0.018048 7 H 0.000715 0.000006 0.000012 0.000586 8 H 0.000115 0.000000 0.000161 -0.001594 9 H 0.003347 -0.000044 -0.000035 -0.024178 10 H -0.046092 -0.002541 -0.024149 -0.000035 11 C 0.426805 -0.038872 0.000379 -0.053712 12 H -0.038927 -0.001632 0.000042 0.001904 13 C 5.237783 0.406093 -0.053600 0.000347 14 H 0.406093 0.451109 0.001900 0.000042 15 H -0.053600 0.001900 0.464711 0.004273 16 H 0.000347 0.000042 0.004273 0.464974 Mulliken atomic charges: 1 1 C -0.418454 2 C -0.418130 3 C -0.438569 4 H 0.224343 5 H 0.214028 6 C -0.438164 7 H 0.224144 8 H 0.213828 9 H 0.212997 10 H 0.213050 11 C -0.244254 12 H 0.219809 13 C -0.244174 14 H 0.219812 15 H 0.230042 16 H 0.229694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024637 2 C 0.024561 3 C -0.000199 4 H 0.000000 5 H 0.000000 6 C -0.000192 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.024445 12 H 0.000000 13 C -0.024362 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.1895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5715 Y= 0.0012 Z= 0.0648 Tot= 0.5752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4362 YY= -35.8787 ZZ= -37.4513 XY= 0.0074 XZ= 3.1334 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8475 YY= 2.7101 ZZ= 1.1374 XY= 0.0074 XZ= 3.1334 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5747 YYY= 0.0015 ZZZ= 0.4228 XYY= 1.5799 XXY= 0.0025 XXZ= -2.4931 XZZ= 1.1475 YZZ= -0.0084 YYZ= -1.1547 XYZ= 0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1022 YYYY= -301.8438 ZZZZ= -99.5462 XXXY= -0.0119 XXXZ= 20.6285 YYYX= 0.0262 YYYZ= -0.0070 ZZZX= 4.3664 ZZZY= -0.0207 XXYY= -119.1722 XXZZ= -80.1948 YYZZ= -69.6691 XXYZ= -0.0109 YYXZ= 5.4987 ZZXY= 0.0178 N-N= 2.275630807556D+02 E-N=-9.934269617923D+02 KE= 2.311846937225D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,3,B5,1,A4,2,D3,0 H,6,B6,3,A5,1,D4,0 H,6,B7,3,A6,1,D5,0 H,6,B8,3,A7,1,D6,0 H,1,B9,3,A8,6,D7,0 C,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 C,11,B12,2,A11,1,D10,0 H,13,B13,11,A12,2,D11,0 H,1,B14,13,A13,11,D12,0 H,11,B15,2,A14,1,D13,0 Variables: B1=2.82489319 B2=2.20815588 B3=1.07078498 B4=1.07357381 B5=1.37590845 B6=1.07081641 B7=1.07386412 B8=2.67252701 B9=1.07428224 B10=1.37002047 B11=1.07446857 B12=1.39442771 B13=1.07446249 B14=1.07058088 B15=2.12750061 A1=70.88702163 A2=91.77971449 A3=90.94543475 A4=109.17247173 A5=119.9672795 A6=119.77516666 A7=132.04002012 A8=103.44315337 A9=58.53103545 A10=118.92767445 A11=121.4663408 A12=118.28226936 A13=120.84869866 A14=25.61710213 D1=122.61362858 D2=-122.13482854 D3=-0.06354092 D4=103.79131452 D5=-102.68560496 D6=2.47625997 D7=-175.60871982 D8=-117.47084773 D9=166.55893929 D10=-0.04073575 D11=166.76911909 D12=-33.24004207 D13=-33.45569104 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.2719900916,0.0505246332,0.0371730936|C,-0.2655086266,0.0407043769, 2.8620417769|C,1.8140714483,-0.0438203416,0.7550858213|H,1.9932446273, -0.9522935722,0.2173555588|H,2.0563554372,0.8571605655,0.2239619147|C, 1.818719344,-0.0472264986,2.1309822079|H,2.0014637858,-0.9583891487,2. 6629924295|H,2.0653651601,0.8508127696,2.665655436|H,-0.1600474504,-0. 0493352157,3.9273335454|H,-0.1730099731,-0.0314726511,-1.029392289|C,- 0.8513019321,-0.9688395354,2.1446692165|H,-1.12111412,-1.8773379924,2. 6509444727|C,-0.8552018423,-0.9635141602,0.7502571289|H,-1.129186117,- 1.8676566431,0.2384675009|H,-0.2714922327,1.0540878609,0.4100055316|H, -0.2714543838,1.0475233431,2.4972545426||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6032073|RMSD=5.211e-009|RMSF=6.071e-005|Thermal=0.|Dipol e=0.2062665,0.0930481,-0.0010012|PG=C01 [X(C6H10)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 5 minutes 54.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 14:10:24 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: part_ii6.chk Charge = 0 Multiplicity = 1 C,0,-0.2719900916,0.0505246332,0.0371730936 C,0,-0.2655086266,0.0407043769,2.8620417769 C,0,1.8140714483,-0.0438203416,0.7550858213 H,0,1.9932446273,-0.9522935722,0.2173555588 H,0,2.0563554372,0.8571605655,0.2239619147 C,0,1.818719344,-0.0472264986,2.1309822079 H,0,2.0014637858,-0.9583891487,2.6629924295 H,0,2.0653651601,0.8508127696,2.665655436 H,0,-0.1600474504,-0.0493352157,3.9273335454 H,0,-0.1730099731,-0.0314726511,-1.029392289 C,0,-0.8513019321,-0.9688395354,2.1446692165 H,0,-1.12111412,-1.8773379924,2.6509444727 C,0,-0.8552018423,-0.9635141602,0.7502571289 H,0,-1.129186117,-1.8676566431,0.2384675009 H,0,-0.2714922327,1.0540878609,0.4100055316 H,0,-0.2714543838,1.0475233431,2.4972545426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0706 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0709 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0736 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.3759 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.382 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.3436 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(6,16) 2.3878 calculate D2E/DX2 analytically ! ! R15 R(8,16) 2.3511 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 119.9661 calculate D2E/DX2 analytically ! ! A2 A(10,1,15) 114.6616 calculate D2E/DX2 analytically ! ! A3 A(13,1,15) 120.8487 calculate D2E/DX2 analytically ! ! A4 A(9,2,11) 119.964 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 114.654 calculate D2E/DX2 analytically ! ! A6 A(11,2,16) 120.801 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.2024 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 119.9678 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 117.6973 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 119.7381 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 98.567 calculate D2E/DX2 analytically ! ! A12 A(3,6,7) 119.9673 calculate D2E/DX2 analytically ! ! A13 A(3,6,8) 119.7752 calculate D2E/DX2 analytically ! ! A14 A(3,6,16) 98.5865 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 115.1519 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 117.6004 calculate D2E/DX2 analytically ! ! A17 A(2,11,12) 118.9277 calculate D2E/DX2 analytically ! ! A18 A(2,11,13) 121.4663 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.2753 calculate D2E/DX2 analytically ! ! A20 A(1,13,11) 121.4752 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 118.9124 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 118.2823 calculate D2E/DX2 analytically ! ! A23 A(1,15,3) 67.5918 calculate D2E/DX2 analytically ! ! A24 A(1,15,5) 83.9179 calculate D2E/DX2 analytically ! ! A25 A(2,16,6) 67.4393 calculate D2E/DX2 analytically ! ! A26 A(2,16,8) 83.7666 calculate D2E/DX2 analytically ! ! D1 D(10,1,13,11) 171.8859 calculate D2E/DX2 analytically ! ! D2 D(10,1,13,14) 5.2823 calculate D2E/DX2 analytically ! ! D3 D(15,1,13,11) -33.24 calculate D2E/DX2 analytically ! ! D4 D(15,1,13,14) 160.1564 calculate D2E/DX2 analytically ! ! D5 D(10,1,15,3) -102.863 calculate D2E/DX2 analytically ! ! D6 D(10,1,15,5) -81.5663 calculate D2E/DX2 analytically ! ! D7 D(13,1,15,3) 101.0136 calculate D2E/DX2 analytically ! ! D8 D(13,1,15,5) 122.3103 calculate D2E/DX2 analytically ! ! D9 D(9,2,11,12) -5.2637 calculate D2E/DX2 analytically ! ! D10 D(9,2,11,13) -171.8633 calculate D2E/DX2 analytically ! ! D11 D(16,2,11,12) -159.9854 calculate D2E/DX2 analytically ! ! D12 D(16,2,11,13) 33.415 calculate D2E/DX2 analytically ! ! D13 D(9,2,16,6) 102.9292 calculate D2E/DX2 analytically ! ! D14 D(9,2,16,8) 81.7066 calculate D2E/DX2 analytically ! ! D15 D(11,2,16,6) -101.0901 calculate D2E/DX2 analytically ! ! D16 D(11,2,16,8) -122.3128 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -0.0031 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,8) 153.52 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,16) -128.9001 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,7) -153.5731 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,8) -0.0501 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,16) 77.5298 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,7) 129.0063 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,8) -77.4706 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,16) 0.1093 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,1) 14.3745 calculate D2E/DX2 analytically ! ! D27 D(6,3,15,1) -116.1373 calculate D2E/DX2 analytically ! ! D28 D(3,6,16,2) 115.9985 calculate D2E/DX2 analytically ! ! D29 D(7,6,16,2) -14.4659 calculate D2E/DX2 analytically ! ! D30 D(2,11,13,1) 0.084 calculate D2E/DX2 analytically ! ! D31 D(2,11,13,14) 166.7691 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) -166.6001 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 0.085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271990 0.050525 0.037173 2 6 0 -0.265509 0.040704 2.862042 3 6 0 1.814071 -0.043820 0.755086 4 1 0 1.993245 -0.952294 0.217356 5 1 0 2.056355 0.857161 0.223962 6 6 0 1.818719 -0.047226 2.130982 7 1 0 2.001464 -0.958389 2.662992 8 1 0 2.065365 0.850813 2.665655 9 1 0 -0.160047 -0.049335 3.927334 10 1 0 -0.173010 -0.031473 -1.029392 11 6 0 -0.851302 -0.968840 2.144669 12 1 0 -1.121114 -1.877338 2.650944 13 6 0 -0.855202 -0.963514 0.750257 14 1 0 -1.129186 -1.867657 0.238468 15 1 0 -0.271492 1.054088 0.410006 16 1 0 -0.271454 1.047523 2.497255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824893 0.000000 3 C 2.208156 2.961598 0.000000 4 H 2.483827 3.616957 1.070785 0.000000 5 H 2.471183 3.607924 1.073574 1.810566 0.000000 6 C 2.960516 2.210472 1.375908 2.124046 2.123938 7 H 3.616826 2.485352 2.124067 2.445658 3.041070 8 H 3.607300 2.475443 2.124569 3.041474 2.441718 9 H 3.893052 1.074279 3.736353 4.383599 4.410118 10 H 1.074282 3.893202 2.670769 2.663635 2.707515 11 C 2.411689 1.370020 3.144967 3.436023 3.934192 12 H 3.357003 2.110808 3.946059 4.059223 4.843969 13 C 1.370000 2.411603 2.823275 2.897888 3.474048 14 H 2.110622 3.357219 3.500863 3.253907 4.191958 15 H 1.070581 2.653199 2.382028 3.031784 2.343559 16 H 2.654432 1.070883 2.928413 3.784979 3.259263 6 7 8 9 10 6 C 0.000000 7 H 1.070816 0.000000 8 H 1.073864 1.810332 0.000000 9 H 2.672527 2.664032 2.711929 0.000000 10 H 3.735666 4.384201 4.409323 4.956775 0.000000 11 C 2.824637 2.899490 3.476997 2.121606 3.378373 12 H 3.501755 3.255012 4.194839 2.427841 4.225044 13 C 3.145765 3.437895 3.935765 3.378280 2.121612 14 H 3.947876 4.062765 4.846285 4.225311 2.427615 15 H 2.922950 3.780521 3.254256 3.688029 1.805549 16 H 2.387773 3.036002 2.351123 1.805723 3.689331 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 C 1.394428 2.125652 0.000000 14 H 2.125723 2.412510 1.074462 0.000000 15 H 2.727173 3.786413 2.127723 3.049861 0.000000 16 H 2.127501 3.049649 2.727092 3.786304 2.087259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425401 1.412609 0.494207 2 6 0 -0.430209 -1.412280 0.493828 3 6 0 1.529840 0.686357 -0.230734 4 1 0 1.424134 1.220817 -1.152558 5 1 0 2.037539 1.219084 0.550933 6 6 0 1.529339 -0.689552 -0.230064 7 1 0 1.423190 -1.224840 -1.151392 8 1 0 2.037282 -1.222634 0.551602 9 1 0 -0.360343 -2.478223 0.379984 10 1 0 -0.353227 2.478547 0.381736 11 6 0 -1.294634 -0.695502 -0.291000 12 1 0 -1.830771 -1.203295 -1.071503 13 6 0 -1.292781 0.698925 -0.290143 14 1 0 -1.828684 1.209213 -1.069171 15 1 0 -0.119087 1.042617 1.450984 16 1 0 -0.126952 -1.044627 1.452815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457329 3.6245849 2.3547691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5630807556 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: part_ii6.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) = -231.603207265 A.U. after 1 cycles Convg = 0.8632D-09 -V/T = 2.0018 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.70D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 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 -- -11.17187 -11.17139 -11.16235 -11.16211 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67581 -0.63971 -0.59519 Alpha occ. eigenvalues -- -0.56717 -0.56499 -0.51455 -0.50042 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30085 Alpha virt. eigenvalues -- 0.14242 0.17298 0.26624 0.28093 0.31647 Alpha virt. eigenvalues -- 0.32854 0.33400 0.33557 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39625 0.43798 0.44674 0.49574 0.53393 Alpha virt. eigenvalues -- 0.60229 0.66371 0.83948 0.88191 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00366 1.00716 1.02727 1.06615 Alpha virt. eigenvalues -- 1.08575 1.08635 1.10668 1.12709 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30196 1.31994 1.32447 1.33320 Alpha virt. eigenvalues -- 1.37298 1.38085 1.39959 1.42615 1.44084 Alpha virt. eigenvalues -- 1.47238 1.52628 1.57294 1.63117 1.67564 Alpha virt. eigenvalues -- 1.78627 1.88043 1.92912 2.21317 2.29924 Alpha virt. eigenvalues -- 2.77316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308595 -0.029687 0.056979 -0.010099 -0.010882 -0.016218 2 C -0.029687 5.307594 -0.016122 0.000843 0.001092 0.057347 3 C 0.056979 -0.016122 5.344295 0.396643 0.392422 0.439399 4 H -0.010099 0.000843 0.396643 0.461569 -0.024525 -0.046134 5 H -0.010882 0.001092 0.392422 -0.024525 0.478552 -0.049528 6 C -0.016218 0.057347 0.439399 -0.046134 -0.049528 5.343195 7 H 0.000840 -0.010032 -0.046177 -0.002518 0.002165 0.396620 8 H 0.001090 -0.010701 -0.049470 0.002162 -0.002412 0.392395 9 H 0.000194 0.391049 0.000406 -0.000011 -0.000009 -0.005117 10 H 0.391030 0.000195 -0.005150 -0.000224 -0.000034 0.000410 11 C -0.101889 0.464813 -0.023532 0.000720 0.000118 -0.028646 12 H 0.002418 -0.038958 -0.000030 0.000006 0.000001 0.000682 13 C 0.464748 -0.101982 -0.028770 -0.003454 0.000497 -0.023450 14 H -0.039000 0.002420 0.000675 0.000068 -0.000007 -0.000029 15 H 0.400392 -0.000036 -0.018337 0.000598 -0.001638 -0.004713 16 H -0.000056 0.400295 -0.004663 0.000012 0.000160 -0.018048 7 8 9 10 11 12 1 C 0.000840 0.001090 0.000194 0.391030 -0.101889 0.002418 2 C -0.010032 -0.010701 0.391049 0.000195 0.464813 -0.038958 3 C -0.046177 -0.049470 0.000406 -0.005150 -0.023532 -0.000030 4 H -0.002518 0.002162 -0.000011 -0.000224 0.000720 0.000006 5 H 0.002165 -0.002412 -0.000009 -0.000034 0.000118 0.000001 6 C 0.396620 0.392395 -0.005117 0.000410 -0.028646 0.000682 7 H 0.461819 -0.024595 -0.000223 -0.000011 -0.003418 0.000066 8 H -0.024595 0.478580 -0.000035 -0.000009 0.000489 -0.000006 9 H -0.000223 -0.000035 0.470312 -0.000001 -0.046107 -0.002546 10 H -0.000011 -0.000009 -0.000001 0.470258 0.003346 -0.000044 11 C -0.003418 0.000489 -0.046107 0.003346 5.237690 0.406071 12 H 0.000066 -0.000006 -0.002546 -0.000044 0.406071 0.451145 13 C 0.000715 0.000115 0.003347 -0.046092 0.426805 -0.038927 14 H 0.000006 0.000000 -0.000044 -0.002541 -0.038872 -0.001632 15 H 0.000012 0.000161 -0.000035 -0.024149 0.000379 0.000042 16 H 0.000586 -0.001594 -0.024178 -0.000035 -0.053712 0.001904 13 14 15 16 1 C 0.464748 -0.039000 0.400392 -0.000056 2 C -0.101982 0.002420 -0.000036 0.400295 3 C -0.028770 0.000675 -0.018337 -0.004663 4 H -0.003454 0.000068 0.000598 0.000012 5 H 0.000497 -0.000007 -0.001638 0.000160 6 C -0.023450 -0.000029 -0.004713 -0.018048 7 H 0.000715 0.000006 0.000012 0.000586 8 H 0.000115 0.000000 0.000161 -0.001594 9 H 0.003347 -0.000044 -0.000035 -0.024178 10 H -0.046092 -0.002541 -0.024149 -0.000035 11 C 0.426805 -0.038872 0.000379 -0.053712 12 H -0.038927 -0.001632 0.000042 0.001904 13 C 5.237783 0.406093 -0.053600 0.000347 14 H 0.406093 0.451109 0.001900 0.000042 15 H -0.053600 0.001900 0.464711 0.004273 16 H 0.000347 0.000042 0.004273 0.464974 Mulliken atomic charges: 1 1 C -0.418454 2 C -0.418130 3 C -0.438569 4 H 0.224343 5 H 0.214028 6 C -0.438164 7 H 0.224144 8 H 0.213828 9 H 0.212997 10 H 0.213050 11 C -0.244254 12 H 0.219809 13 C -0.244174 14 H 0.219812 15 H 0.230042 16 H 0.229694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024637 2 C 0.024561 3 C -0.000199 4 H 0.000000 5 H 0.000000 6 C -0.000192 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.024445 12 H 0.000000 13 C -0.024362 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065446 2 C 0.065990 3 C -0.048213 4 H 0.009182 5 H 0.023976 6 C -0.048012 7 H 0.009072 8 H 0.023882 9 H 0.016347 10 H 0.016523 11 C -0.109320 12 H 0.029484 13 C -0.108977 14 H 0.029493 15 H 0.012615 16 H 0.012513 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094584 2 C 0.094849 3 C -0.015056 4 H 0.000000 5 H 0.000000 6 C -0.015058 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.079836 12 H 0.000000 13 C -0.079484 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.1895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5715 Y= 0.0012 Z= 0.0648 Tot= 0.5752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4362 YY= -35.8787 ZZ= -37.4513 XY= 0.0074 XZ= 3.1334 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8475 YY= 2.7101 ZZ= 1.1374 XY= 0.0074 XZ= 3.1334 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5747 YYY= 0.0015 ZZZ= 0.4228 XYY= 1.5799 XXY= 0.0025 XXZ= -2.4931 XZZ= 1.1475 YZZ= -0.0084 YYZ= -1.1547 XYZ= 0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1022 YYYY= -301.8438 ZZZZ= -99.5463 XXXY= -0.0119 XXXZ= 20.6285 YYYX= 0.0262 YYYZ= -0.0070 ZZZX= 4.3664 ZZZY= -0.0207 XXYY= -119.1722 XXZZ= -80.1948 YYZZ= -69.6691 XXYZ= -0.0109 YYXZ= 5.4987 ZZXY= 0.0178 N-N= 2.275630807556D+02 E-N=-9.934269613450D+02 KE= 2.311846935658D+02 Exact polarizability: 65.867 -0.002 73.834 7.842 -0.009 45.321 Approx polarizability: 63.462 -0.008 72.911 9.112 -0.010 42.203 Full mass-weighted force constant matrix: Low frequencies --- -818.7559 -6.2369 -3.3890 -2.8457 -0.0006 -0.0005 Low frequencies --- -0.0005 166.3888 284.4255 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8801291 2.3427941 1.2206513 Diagonal vibrational hyperpolarizability: 62.9206548 -0.0179167 4.2419294 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 -- -818.7559 166.3871 284.4255 Red. masses -- 7.0004 2.0102 4.4043 Frc consts -- 2.7649 0.0328 0.2099 IR Inten -- 9.3222 0.6923 1.1472 Raman Activ -- 185.8312 0.1517 5.9249 Depolar (P) -- 0.4423 0.7499 0.7500 Depolar (U) -- 0.6134 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 0.24 -0.15 -0.09 2 6 0.33 0.09 -0.08 0.05 0.04 0.06 -0.24 -0.15 0.09 3 6 -0.32 0.14 0.11 0.07 -0.02 0.17 -0.06 0.19 0.07 4 1 0.20 -0.02 -0.05 0.21 0.23 0.30 0.04 0.26 0.09 5 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 -0.03 0.13 0.10 6 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 0.06 0.19 -0.07 7 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 -0.05 0.26 -0.09 8 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 0.04 0.13 -0.11 9 1 0.11 0.06 -0.02 0.05 0.03 0.14 -0.35 -0.16 0.11 10 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 0.35 -0.16 -0.11 11 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 -0.12 -0.05 0.06 12 1 -0.12 0.00 0.09 0.00 -0.09 0.10 -0.23 -0.02 0.11 13 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 0.12 -0.05 -0.06 14 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 0.23 -0.02 -0.12 15 1 -0.24 0.08 0.19 -0.10 0.12 -0.02 0.06 -0.12 -0.02 16 1 -0.24 -0.08 0.18 0.10 0.12 0.02 -0.06 -0.12 0.02 4 5 6 A A A Frequencies -- 324.5125 426.9590 476.4938 Red. masses -- 2.7562 2.5597 2.6360 Frc consts -- 0.1710 0.2749 0.3526 IR Inten -- 0.5653 0.2505 2.9909 Raman Activ -- 10.2432 8.2740 7.0841 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.16 -0.01 0.22 -0.03 0.04 -0.03 -0.03 2 6 -0.04 0.04 0.16 -0.01 -0.22 -0.03 -0.04 -0.03 0.03 3 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 0.22 0.08 -0.06 4 1 -0.26 0.00 -0.05 -0.09 -0.01 0.01 0.33 0.07 -0.09 5 1 0.00 0.00 -0.15 -0.05 -0.01 -0.01 0.29 0.01 -0.05 6 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 -0.22 0.08 0.06 7 1 -0.27 0.00 -0.05 -0.09 0.01 0.01 -0.33 0.07 0.09 8 1 0.00 0.00 -0.15 -0.05 0.01 -0.01 -0.29 0.01 0.05 9 1 -0.03 0.03 0.28 -0.04 -0.20 -0.33 0.14 -0.01 -0.05 10 1 -0.03 -0.03 0.28 -0.04 0.20 -0.33 -0.14 -0.01 0.05 11 6 0.16 0.00 -0.09 0.10 0.00 0.06 0.05 -0.05 -0.07 12 1 0.38 -0.03 -0.22 0.16 0.12 -0.07 0.21 -0.02 -0.21 13 6 0.16 0.00 -0.09 0.10 0.00 0.06 -0.05 -0.05 0.07 14 1 0.37 0.03 -0.22 0.16 -0.12 -0.07 -0.21 -0.02 0.21 15 1 -0.13 -0.14 0.15 0.00 0.47 0.06 0.30 -0.06 -0.13 16 1 -0.14 0.15 0.15 0.00 -0.46 0.06 -0.30 -0.05 0.13 7 8 9 A A A Frequencies -- 567.6357 668.8521 730.8757 Red. masses -- 2.6464 2.0080 1.1031 Frc consts -- 0.5024 0.5293 0.3472 IR Inten -- 0.5517 0.2297 4.0911 Raman Activ -- 6.4969 1.1974 15.1342 Depolar (P) -- 0.7499 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 -0.01 2 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 0.12 0.04 -0.06 0.00 0.00 0.00 0.03 0.01 0.05 4 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 0.05 5 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 0.45 0.09 -0.27 6 6 -0.13 0.04 0.06 0.00 0.00 0.00 0.03 -0.01 0.05 7 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 0.05 8 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 0.45 -0.09 -0.27 9 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 -0.06 10 1 0.01 -0.03 0.16 0.11 -0.04 0.33 0.00 0.00 -0.05 11 6 -0.13 0.00 0.14 0.11 0.11 0.10 -0.02 0.00 -0.02 12 1 -0.37 -0.05 0.34 0.24 0.02 0.07 -0.04 0.00 -0.01 13 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 -0.02 0.00 -0.02 14 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 -0.04 0.00 -0.01 15 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 -0.05 0.04 0.02 16 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 -0.06 -0.05 0.03 10 11 12 A A A Frequencies -- 789.5888 867.9131 896.5014 Red. masses -- 1.2067 1.2977 1.4425 Frc consts -- 0.4433 0.5759 0.6831 IR Inten -- 45.8119 0.7276 1.1326 Raman Activ -- 9.6570 107.4725 4.5746 Depolar (P) -- 0.6661 0.2147 0.7477 Depolar (U) -- 0.7996 0.3535 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 2 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.01 -0.04 -0.02 3 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 4 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 0.00 -0.02 -0.03 5 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.01 -0.06 6 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.01 0.01 7 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 8 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 9 1 0.36 0.11 -0.29 0.24 0.04 -0.03 -0.44 -0.11 0.32 10 1 0.36 -0.11 -0.29 0.25 -0.04 -0.04 0.44 -0.11 -0.32 11 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 12 1 0.37 0.04 -0.28 -0.04 -0.04 0.07 -0.09 -0.01 0.12 13 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 14 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 15 1 -0.14 0.09 0.11 0.31 -0.17 -0.21 -0.30 0.13 0.18 16 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.12 -0.18 13 14 15 A A A Frequencies -- 966.5667 1045.2253 1090.3126 Red. masses -- 1.0262 1.7376 1.2146 Frc consts -- 0.5649 1.1184 0.8507 IR Inten -- 0.4636 16.8395 18.7675 Raman Activ -- 7.3764 11.2893 6.5275 Depolar (P) -- 0.6249 0.0495 0.1016 Depolar (U) -- 0.7692 0.0944 0.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.13 0.00 0.01 -0.02 -0.06 2 6 0.00 0.00 0.00 0.04 -0.13 0.00 0.01 0.02 -0.06 3 6 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.02 4 1 0.09 -0.42 -0.25 0.10 -0.04 -0.04 0.00 0.00 0.01 5 1 -0.18 0.43 -0.15 0.10 -0.01 -0.05 0.08 -0.03 -0.02 6 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.02 7 1 0.10 0.42 -0.25 0.10 0.04 -0.04 -0.01 0.00 0.01 8 1 -0.18 -0.43 -0.15 0.10 0.01 -0.05 0.07 0.02 -0.02 9 1 -0.06 -0.01 0.02 0.33 -0.15 0.42 -0.38 -0.03 0.18 10 1 -0.06 0.01 0.02 0.33 0.15 0.42 -0.39 0.03 0.19 11 6 0.00 0.01 0.00 -0.07 -0.10 -0.01 -0.02 0.03 0.06 12 1 0.02 0.01 -0.01 0.07 -0.01 -0.18 0.35 0.14 -0.26 13 6 0.00 -0.01 0.00 -0.07 0.10 -0.01 -0.02 -0.03 0.06 14 1 0.02 -0.01 -0.01 0.07 0.01 -0.18 0.35 -0.14 -0.26 15 1 -0.04 0.01 0.02 -0.10 -0.27 -0.10 0.22 -0.10 -0.17 16 1 -0.04 -0.01 0.02 -0.10 0.27 -0.10 0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.8887 1116.0094 1145.9482 Red. masses -- 1.1648 1.1514 1.2008 Frc consts -- 0.8272 0.8449 0.9291 IR Inten -- 15.9405 0.6128 12.5319 Raman Activ -- 1.8841 0.4124 0.8716 Depolar (P) -- 0.7486 0.7500 0.7495 Depolar (U) -- 0.8562 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.01 0.00 0.00 0.01 0.02 -0.02 2 6 0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.02 0.02 3 6 0.05 -0.01 -0.04 0.04 0.00 0.05 0.02 -0.01 0.02 4 1 -0.13 0.11 0.06 -0.54 0.00 0.12 -0.25 0.01 0.07 5 1 -0.44 0.08 0.21 0.28 0.07 -0.16 0.08 0.02 -0.04 6 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 7 1 0.13 0.11 -0.06 0.54 0.00 -0.12 0.25 0.01 -0.06 8 1 0.44 0.08 -0.21 -0.28 0.07 0.16 -0.08 0.03 0.04 9 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 0.12 0.04 -0.14 10 1 0.26 -0.04 -0.16 0.09 -0.02 -0.08 -0.12 0.04 0.14 11 6 -0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 12 1 -0.02 0.04 -0.02 0.20 0.02 -0.14 -0.43 -0.09 0.34 13 6 0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 14 1 0.03 0.04 0.02 -0.20 0.02 0.14 0.43 -0.10 -0.35 15 1 0.30 -0.07 -0.14 0.06 0.00 -0.02 0.20 -0.09 -0.13 16 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 -0.20 -0.09 0.13 19 20 21 A A A Frequencies -- 1176.1673 1176.6407 1213.3449 Red. masses -- 1.2811 1.2089 1.4726 Frc consts -- 1.0441 0.9861 1.2773 IR Inten -- 13.5381 46.3935 1.0191 Raman Activ -- 0.8828 1.1604 12.8623 Depolar (P) -- 0.6708 0.5676 0.1321 Depolar (U) -- 0.8029 0.7242 0.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.07 0.00 -0.06 -0.07 -0.01 -0.04 2 6 0.08 0.02 -0.05 0.01 -0.02 -0.02 -0.07 0.01 -0.04 3 6 -0.04 0.02 0.02 0.08 0.00 -0.03 -0.02 -0.01 0.01 4 1 0.07 0.00 -0.01 -0.39 0.16 0.12 0.13 -0.06 -0.05 5 1 0.14 -0.04 -0.06 -0.39 0.14 0.16 0.14 -0.06 -0.06 6 6 0.09 0.01 -0.04 0.01 -0.02 -0.01 -0.02 0.01 0.01 7 1 -0.38 -0.13 0.11 -0.16 -0.09 0.06 0.12 0.06 -0.04 8 1 -0.41 -0.14 0.17 -0.10 -0.05 0.04 0.14 0.06 -0.06 9 1 -0.31 -0.04 0.17 0.01 -0.03 0.11 0.27 0.04 0.01 10 1 0.18 0.00 0.00 -0.24 0.05 0.20 0.28 -0.04 0.01 11 6 -0.01 -0.01 0.03 0.01 0.02 0.02 0.07 0.08 0.05 12 1 -0.05 0.04 0.02 -0.03 0.14 -0.04 -0.17 0.46 -0.02 13 6 0.01 -0.02 0.00 0.00 -0.01 0.03 0.07 -0.08 0.05 14 1 0.00 -0.10 -0.04 -0.06 -0.11 0.00 -0.17 -0.46 -0.02 15 1 0.13 -0.09 -0.09 -0.56 0.02 0.17 -0.17 -0.26 -0.11 16 1 -0.55 -0.06 0.19 -0.20 0.06 0.02 -0.16 0.26 -0.11 22 23 24 A A A Frequencies -- 1230.8863 1349.7821 1387.0590 Red. masses -- 1.5185 1.8534 1.5030 Frc consts -- 1.3555 1.9896 1.7038 IR Inten -- 0.4112 0.6865 0.0015 Raman Activ -- 5.5532 41.4162 1.6384 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 2 6 -0.04 0.12 -0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 3 6 0.01 0.00 -0.01 0.02 0.18 -0.01 0.03 0.00 0.10 4 1 -0.02 0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 5 1 -0.04 0.01 0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 6 6 -0.01 0.00 0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 7 1 0.02 0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 8 1 0.04 0.01 -0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 9 1 -0.39 0.13 -0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 10 1 0.39 0.12 0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 11 6 -0.01 -0.08 -0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 12 1 0.15 -0.34 0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 13 6 0.01 -0.08 0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 14 1 -0.15 -0.34 -0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 15 1 -0.21 -0.18 -0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 16 1 0.21 -0.18 0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 25 26 27 A A A Frequencies -- 1401.3936 1438.6238 1597.4181 Red. masses -- 1.4778 1.5599 1.2299 Frc consts -- 1.7099 1.9022 1.8491 IR Inten -- 0.0231 0.4888 2.9550 Raman Activ -- 4.8322 5.4972 5.3711 Depolar (P) -- 0.7500 0.3038 0.7500 Depolar (U) -- 0.8571 0.4661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 2 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 3 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 4 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 5 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 6 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 7 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 8 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 9 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 10 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 11 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 12 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 13 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 14 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 15 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 16 1 -0.21 0.21 -0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.0465 1634.1533 1690.3711 Red. masses -- 1.1099 1.8156 1.2487 Frc consts -- 1.7439 2.8566 2.1023 IR Inten -- 2.8144 7.5067 3.7014 Raman Activ -- 4.5156 11.7280 12.2665 Depolar (P) -- 0.7421 0.4583 0.5179 Depolar (U) -- 0.8519 0.6285 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 3 6 -0.01 -0.07 0.00 0.02 0.00 -0.01 -0.02 -0.08 0.01 4 1 0.20 0.41 0.24 -0.11 -0.10 -0.05 0.17 0.25 0.18 5 1 0.02 0.39 -0.32 -0.05 -0.11 0.10 0.02 0.25 -0.25 6 6 0.01 -0.07 0.00 0.02 -0.01 -0.01 -0.02 0.08 0.01 7 1 -0.18 0.39 -0.23 -0.15 0.19 -0.10 0.17 -0.26 0.18 8 1 -0.01 0.37 0.29 -0.05 0.19 0.17 0.02 -0.26 -0.25 9 1 -0.02 0.00 -0.02 0.26 -0.06 0.32 0.13 0.00 0.31 10 1 -0.01 0.00 -0.02 0.26 0.06 0.32 0.13 0.00 0.31 11 6 0.00 -0.01 0.00 -0.03 0.18 -0.01 0.01 -0.01 0.01 12 1 -0.02 0.03 -0.01 0.20 -0.31 0.16 -0.01 0.02 0.01 13 6 0.00 0.01 0.00 -0.03 -0.18 -0.01 0.01 0.01 0.01 14 1 -0.01 -0.01 -0.01 0.20 0.31 0.16 -0.01 -0.02 0.01 15 1 -0.01 -0.01 0.00 0.07 0.16 0.00 0.04 0.34 0.09 16 1 0.00 0.01 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.7691 1736.3107 3315.8186 Red. masses -- 1.8407 2.0138 1.0598 Frc consts -- 3.2263 3.5770 6.8653 IR Inten -- 2.7525 2.7316 1.8958 Raman Activ -- 16.6283 9.1924 7.3622 Depolar (P) -- 0.7299 0.7500 0.7435 Depolar (U) -- 0.8439 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.05 0.08 0.08 0.09 0.01 0.02 0.01 2 6 -0.05 0.07 -0.05 -0.08 0.09 -0.09 -0.01 0.02 -0.01 3 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 4 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.03 0.13 -0.23 5 1 0.04 -0.22 0.21 -0.02 0.00 0.01 0.19 0.21 0.31 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 7 1 -0.11 0.23 -0.19 0.01 0.00 0.00 0.04 0.14 0.26 8 1 0.04 0.22 0.22 0.02 0.00 -0.01 -0.22 0.23 -0.35 9 1 0.10 0.05 0.26 0.16 0.06 0.34 0.02 -0.32 -0.04 10 1 0.10 -0.05 0.26 -0.16 0.07 -0.34 -0.02 -0.28 0.04 11 6 0.04 -0.11 0.03 0.09 -0.09 0.09 -0.01 -0.01 -0.02 12 1 -0.07 0.12 -0.04 -0.10 0.36 -0.05 0.15 0.14 0.22 13 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 0.01 -0.01 0.02 14 1 -0.08 -0.12 -0.04 0.10 0.36 0.06 -0.15 0.14 -0.21 15 1 0.07 0.38 0.09 -0.07 -0.39 -0.05 -0.05 0.06 -0.15 16 1 0.07 -0.39 0.09 0.07 -0.39 0.05 0.06 0.07 0.17 34 35 36 A A A Frequencies -- 3319.3730 3323.7368 3331.8972 Red. masses -- 1.0704 1.0627 1.0704 Frc consts -- 6.9489 6.9167 7.0015 IR Inten -- 0.8453 11.2283 31.8613 Raman Activ -- 73.7193 77.4497 9.1112 Depolar (P) -- 0.7482 0.5723 0.6344 Depolar (U) -- 0.8560 0.7280 0.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 2 6 0.00 -0.01 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 3 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 4 1 -0.03 0.11 -0.19 -0.01 0.05 -0.10 -0.01 0.03 -0.06 5 1 0.16 0.17 0.25 0.08 0.08 0.13 0.04 0.04 0.07 6 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.03 0.12 0.21 -0.01 -0.03 -0.06 0.02 0.07 0.12 8 1 -0.18 0.19 -0.29 0.05 -0.06 0.08 -0.09 0.09 -0.14 9 1 -0.01 0.20 0.02 -0.04 0.54 0.07 -0.03 0.45 0.06 10 1 0.01 0.21 -0.03 -0.04 -0.53 0.07 0.03 0.46 -0.06 11 6 0.02 0.02 0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 12 1 -0.26 -0.24 -0.37 -0.13 -0.12 -0.18 0.18 0.17 0.26 13 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.01 0.02 14 1 0.26 -0.24 0.37 -0.14 0.13 -0.20 -0.18 0.16 -0.25 15 1 0.02 -0.02 0.04 -0.09 0.12 -0.28 0.11 -0.13 0.31 16 1 -0.01 -0.02 -0.04 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 37 38 39 A A A Frequencies -- 3335.0883 3348.2074 3395.6824 Red. masses -- 1.0653 1.0900 1.1116 Frc consts -- 6.9814 7.1997 7.5519 IR Inten -- 13.1234 14.1736 0.4396 Raman Activ -- 125.5125 228.2876 58.1985 Depolar (P) -- 0.0867 0.1180 0.7500 Depolar (U) -- 0.1595 0.2112 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 2 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 3 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 4 1 -0.05 0.20 -0.36 0.00 -0.02 0.04 0.06 -0.28 0.47 5 1 0.27 0.29 0.44 -0.03 -0.03 -0.04 0.16 0.17 0.25 6 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 7 1 -0.04 -0.17 -0.31 0.00 0.02 0.04 -0.06 -0.30 -0.50 8 1 0.24 -0.25 0.38 -0.02 0.02 -0.04 -0.16 0.18 -0.25 9 1 0.00 -0.09 -0.01 -0.01 0.18 0.02 -0.01 0.15 0.01 10 1 0.01 0.16 -0.02 -0.02 -0.20 0.02 0.01 0.12 -0.01 11 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 12 1 0.07 0.07 0.11 0.31 0.30 0.45 0.02 0.02 0.03 13 6 0.00 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 14 1 0.05 -0.05 0.08 0.32 -0.30 0.46 -0.01 0.01 -0.02 15 1 0.02 -0.02 0.06 -0.07 0.09 -0.21 -0.05 0.06 -0.15 16 1 0.00 0.01 0.01 -0.07 -0.09 -0.21 0.06 0.07 0.18 40 41 42 A A A Frequencies -- 3408.0712 3410.0307 3425.7118 Red. masses -- 1.1122 1.1118 1.1150 Frc consts -- 7.6113 7.6172 7.7096 IR Inten -- 10.4171 7.0787 20.3216 Raman Activ -- 37.5062 57.0243 37.7503 Depolar (P) -- 0.7178 0.7239 0.6959 Depolar (U) -- 0.8357 0.8398 0.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.06 0.06 0.00 -0.01 0.01 2 6 -0.02 -0.06 -0.06 0.00 0.01 0.01 0.00 0.01 0.01 3 6 0.01 0.00 0.03 0.00 0.00 0.00 0.02 -0.01 0.07 4 1 -0.02 0.12 -0.20 0.01 -0.02 0.03 -0.06 0.29 -0.49 5 1 -0.07 -0.08 -0.11 0.00 0.00 -0.01 -0.19 -0.21 -0.29 6 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.06 7 1 0.01 0.04 0.08 0.02 0.11 0.19 -0.06 -0.28 -0.47 8 1 0.04 -0.04 0.06 0.06 -0.07 0.10 -0.17 0.19 -0.27 9 1 -0.04 0.51 0.05 0.01 -0.09 -0.01 0.01 -0.07 -0.01 10 1 0.01 0.07 0.00 0.04 0.50 -0.05 0.01 0.09 -0.01 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.06 0.09 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 0.06 -0.09 -0.01 0.01 -0.01 15 1 -0.04 0.04 -0.11 -0.24 0.27 -0.70 -0.04 0.05 -0.14 16 1 0.23 0.27 0.69 -0.04 -0.05 -0.12 -0.04 -0.04 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 405.94909 497.91666 766.41961 X 0.99975 0.00024 0.02225 Y -0.00024 1.00000 -0.00004 Z -0.02225 0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21336 0.17395 0.11301 Rotational constants (GHZ): 4.44573 3.62458 2.35477 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.3 (Joules/Mol) 95.30337 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.39 409.22 466.90 614.30 685.57 (Kelvin) 816.70 962.33 1051.57 1136.04 1248.73 1289.86 1390.67 1503.84 1568.71 1579.62 1605.69 1648.76 1692.24 1692.92 1745.73 1770.97 1942.03 1995.67 2016.29 2069.86 2298.33 2349.59 2351.18 2432.06 2481.55 2498.16 4770.72 4775.83 4782.11 4793.85 4798.44 4817.32 4885.62 4903.45 4906.27 4928.83 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157564 Thermal correction to Enthalpy= 0.158508 Thermal correction to Gibbs Free Energy= 0.122935 Sum of electronic and zero-point Energies= -231.451332 Sum of electronic and thermal Energies= -231.445644 Sum of electronic and thermal Enthalpies= -231.444700 Sum of electronic and thermal Free Energies= -231.480272 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.873 21.702 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.095 15.740 9.199 Vibration 1 0.624 1.884 2.476 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284368D-56 -56.546120 -130.202252 Total V=0 0.204954D+14 13.311657 30.651224 Vib (Bot) 0.690541D-69 -69.160811 -159.248652 Vib (Bot) 1 0.121260D+01 0.083718 0.192768 Vib (Bot) 2 0.674378D+00 -0.171097 -0.393965 Vib (Bot) 3 0.577706D+00 -0.238293 -0.548690 Vib (Bot) 4 0.409059D+00 -0.388214 -0.893896 Vib (Bot) 5 0.352048D+00 -0.453398 -1.043988 Vib (Bot) 6 0.271767D+00 -0.565803 -1.302810 Vib (V=0) 0.497698D+01 0.696966 1.604824 Vib (V=0) 1 0.181164D+01 0.258072 0.594233 Vib (V=0) 2 0.133951D+01 0.126948 0.292307 Vib (V=0) 3 0.126403D+01 0.101758 0.234306 Vib (V=0) 4 0.114601D+01 0.059188 0.136286 Vib (V=0) 5 0.111150D+01 0.045911 0.105715 Vib (V=0) 6 0.106908D+01 0.029012 0.066803 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140894D+06 5.148894 11.855766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085901 -0.000082580 0.000013909 2 6 0.000029145 0.000013699 -0.000008470 3 6 0.000035791 -0.000064222 0.000110320 4 1 0.000041418 0.000026993 -0.000026375 5 1 0.000139763 0.000060377 -0.000098738 6 6 -0.000070678 -0.000016254 0.000074220 7 1 -0.000007389 0.000005010 -0.000004805 8 1 -0.000078420 -0.000029108 -0.000065018 9 1 -0.000002225 0.000002364 0.000005025 10 1 -0.000016677 0.000005754 -0.000006647 11 6 -0.000027144 0.000024049 -0.000014586 12 1 0.000020902 -0.000004021 0.000003635 13 6 -0.000104056 -0.000008286 0.000008580 14 1 0.000028033 -0.000014048 0.000006567 15 1 -0.000193656 0.000130462 -0.000001952 16 1 0.000119293 -0.000050191 0.000004336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193656 RMS 0.000060711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116198 RMS 0.000029850 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 --- -0.14194 0.00555 0.00912 0.01088 0.01848 Eigenvalues --- 0.02224 0.02528 0.02700 0.02735 0.02994 Eigenvalues --- 0.03083 0.03392 0.03627 0.05278 0.06079 Eigenvalues --- 0.06184 0.09160 0.09930 0.10709 0.10958 Eigenvalues --- 0.12487 0.12867 0.13439 0.14546 0.15148 Eigenvalues --- 0.15454 0.19095 0.23352 0.36729 0.37286 Eigenvalues --- 0.38525 0.39310 0.39626 0.39731 0.39975 Eigenvalues --- 0.40514 0.40563 0.41424 0.42436 0.53547 Eigenvalues --- 0.54691 0.569521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00157 -0.15457 -0.00442 -0.00157 -0.15449 R6 R7 R8 R9 R10 1 -0.00503 0.00126 -0.01429 -0.21159 0.31167 R11 R12 R13 R14 R15 1 0.03858 0.00129 -0.01433 0.31233 0.03932 R16 R17 R18 A1 A2 1 0.00080 0.19337 0.00081 0.02186 0.03687 A3 A4 A5 A6 A7 1 -0.00700 0.02186 0.03709 -0.00682 -0.01564 A8 A9 A10 A11 A12 1 0.00578 -0.07940 0.09413 0.02482 0.00563 A13 A14 A15 A16 A17 1 0.09407 0.02416 -0.01541 -0.07867 -0.00731 A18 A19 A20 A21 A22 1 0.05083 -0.03264 0.05080 -0.00730 -0.03265 A23 A24 A25 A26 D1 1 0.31595 0.26757 0.31535 0.26762 0.04125 D2 D3 D4 D5 D6 1 -0.00801 0.18654 0.13728 0.07644 0.05591 D7 D8 D9 D10 D11 1 -0.05878 -0.07931 0.00791 -0.04144 -0.13757 D12 D13 D14 D15 D16 1 -0.18692 -0.07671 -0.05577 0.05860 0.07955 D17 D18 D19 D20 D21 1 0.00011 0.20197 0.08013 -0.20187 -0.00001 D22 D23 D24 D25 D26 1 -0.12185 -0.08024 0.12162 -0.00022 0.03168 D27 D28 D29 D30 D31 1 0.05517 -0.05616 -0.03250 0.00031 0.05246 D32 D33 1 -0.05191 0.00024 Angle between quadratic step and forces= 47.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127697 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R2 2.58892 0.00004 0.00000 0.00002 0.00002 2.58895 R3 2.02310 0.00008 0.00000 0.00039 0.00039 2.02349 R4 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R5 2.58896 0.00000 0.00000 -0.00002 -0.00002 2.58895 R6 2.02367 -0.00003 0.00000 -0.00018 -0.00018 2.02349 R7 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R8 2.02876 0.00010 0.00000 0.00036 0.00036 2.02912 R9 2.60009 0.00000 0.00000 -0.00005 -0.00005 2.60004 R10 4.50138 0.00008 0.00000 0.00668 0.00668 4.50806 R11 4.42868 0.00012 0.00000 0.00868 0.00868 4.43736 R12 2.02355 -0.00001 0.00000 -0.00004 -0.00004 2.02351 R13 2.02931 -0.00006 0.00000 -0.00019 -0.00019 2.02912 R14 4.51224 -0.00005 0.00000 -0.00416 -0.00416 4.50808 R15 4.44298 -0.00008 0.00000 -0.00560 -0.00560 4.43738 R16 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R17 2.63509 -0.00001 0.00000 0.00004 0.00004 2.63513 R18 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 A1 2.09380 0.00000 0.00000 -0.00007 -0.00007 2.09373 A2 2.00122 0.00000 0.00000 -0.00016 -0.00016 2.00107 A3 2.10921 -0.00001 0.00000 -0.00043 -0.00043 2.10878 A4 2.09377 0.00000 0.00000 -0.00003 -0.00003 2.09373 A5 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A6 2.10838 0.00000 0.00000 0.00040 0.00040 2.10878 A7 2.01066 -0.00004 0.00000 -0.00062 -0.00062 2.01004 A8 2.09383 0.00000 0.00000 0.00014 0.00014 2.09397 A9 2.05420 0.00001 0.00000 -0.00098 -0.00098 2.05322 A10 2.08982 0.00004 0.00000 0.00028 0.00028 2.09011 A11 1.72032 -0.00001 0.00000 0.00023 0.00023 1.72055 A12 2.09382 0.00002 0.00000 0.00015 0.00015 2.09397 A13 2.09047 -0.00005 0.00000 -0.00037 -0.00037 2.09011 A14 1.72066 0.00001 0.00000 -0.00011 -0.00011 1.72055 A15 2.00978 0.00002 0.00000 0.00027 0.00027 2.01005 A16 2.05251 0.00000 0.00000 0.00070 0.00070 2.05322 A17 2.07568 -0.00002 0.00000 -0.00021 -0.00021 2.07547 A18 2.11999 0.00001 0.00000 0.00010 0.00010 2.12008 A19 2.06429 0.00000 0.00000 -0.00003 -0.00003 2.06427 A20 2.12014 -0.00001 0.00000 -0.00006 -0.00006 2.12008 A21 2.07541 0.00001 0.00000 0.00006 0.00006 2.07547 A22 2.06442 0.00000 0.00000 -0.00015 -0.00015 2.06427 A23 1.17970 0.00000 0.00000 -0.00166 -0.00166 1.17804 A24 1.46464 0.00001 0.00000 -0.00166 -0.00166 1.46298 A25 1.17704 0.00000 0.00000 0.00100 0.00100 1.17804 A26 1.46200 0.00000 0.00000 0.00098 0.00098 1.46298 D1 2.99997 0.00000 0.00000 -0.00025 -0.00025 2.99972 D2 0.09219 0.00003 0.00000 0.00050 0.00050 0.09269 D3 -0.58015 -0.00002 0.00000 -0.00202 -0.00202 -0.58217 D4 2.79526 0.00000 0.00000 -0.00127 -0.00127 2.79398 D5 -1.79530 -0.00001 0.00000 -0.00073 -0.00073 -1.79603 D6 -1.42360 0.00000 0.00000 -0.00150 -0.00150 -1.42510 D7 1.76302 0.00001 0.00000 0.00092 0.00092 1.76394 D8 2.13472 0.00002 0.00000 0.00015 0.00015 2.13487 D9 -0.09187 -0.00001 0.00000 -0.00082 -0.00082 -0.09269 D10 -2.99958 0.00000 0.00000 -0.00014 -0.00014 -2.99972 D11 -2.79227 -0.00001 0.00000 -0.00171 -0.00171 -2.79398 D12 0.58320 0.00001 0.00000 -0.00103 -0.00103 0.58217 D13 1.79645 -0.00001 0.00000 -0.00042 -0.00042 1.79603 D14 1.42605 0.00000 0.00000 -0.00094 -0.00094 1.42511 D15 -1.76436 -0.00002 0.00000 0.00041 0.00041 -1.76394 D16 -2.13476 0.00000 0.00000 -0.00010 -0.00010 -2.13487 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 2.67943 -0.00001 0.00000 0.00024 0.00024 2.67967 D19 -2.24973 -0.00002 0.00000 -0.00089 -0.00089 -2.25062 D20 -2.68036 0.00001 0.00000 0.00069 0.00069 -2.67967 D21 -0.00087 0.00000 0.00000 0.00088 0.00087 0.00000 D22 1.35315 -0.00001 0.00000 -0.00026 -0.00026 1.35290 D23 2.25158 0.00000 0.00000 -0.00096 -0.00096 2.25062 D24 -1.35212 -0.00001 0.00000 -0.00077 -0.00077 -1.35289 D25 0.00191 -0.00002 0.00000 -0.00190 -0.00190 0.00000 D26 0.25088 0.00003 0.00000 0.00103 0.00103 0.25192 D27 -2.02698 0.00004 0.00000 0.00130 0.00130 -2.02568 D28 2.02456 0.00003 0.00000 0.00112 0.00112 2.02567 D29 -0.25248 0.00000 0.00000 0.00056 0.00056 -0.25192 D30 0.00147 0.00000 0.00000 -0.00146 -0.00146 0.00000 D31 2.91067 -0.00002 0.00000 -0.00218 -0.00218 2.90849 D32 -2.90772 0.00002 0.00000 -0.00076 -0.00076 -2.90848 D33 0.00148 0.00000 0.00000 -0.00148 -0.00148 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006215 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-1.302752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.2719900916,0.0505246332,0.0371730936|C,-0.2655086266,0.0407043 769,2.8620417769|C,1.8140714483,-0.0438203416,0.7550858213|H,1.9932446 273,-0.9522935722,0.2173555588|H,2.0563554372,0.8571605655,0.223961914 7|C,1.818719344,-0.0472264986,2.1309822079|H,2.0014637858,-0.958389148 7,2.6629924295|H,2.0653651601,0.8508127696,2.665655436|H,-0.1600474504 ,-0.0493352157,3.9273335454|H,-0.1730099731,-0.0314726511,-1.029392289 |C,-0.8513019321,-0.9688395354,2.1446692165|H,-1.12111412,-1.877337992 4,2.6509444727|C,-0.8552018423,-0.9635141602,0.7502571289|H,-1.1291861 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Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 14:10:56 2011.