Entering Link 1 = C:\G03W\l1.exe PID= 1444. 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 23-Feb-2009 ****************************************** %chk=C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Freezing/ Freezefinal.chk %mem=500mb %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 H 8 B9 1 A8 3 D7 0 H 5 B10 3 A9 1 D8 0 C 5 B11 3 A10 1 D9 0 H 12 B12 5 A11 3 D10 0 C 12 B13 5 A12 3 D11 0 H 14 B14 12 A13 5 D12 0 H 14 B15 12 A14 5 D13 0 Variables: B1 1.07438 B2 1.37462 B3 1.07456 B4 1.3899 B5 1.07448 B6 1.07227 B7 1.39245 B8 1.07492 B9 1.07279 B10 2.51241 B11 2.2 B12 1.07426 B13 1.40102 B14 1.07485 B15 1.07217 A1 118.84081 A2 118.77128 A3 121.38371 A4 119.35112 A5 120.03612 A6 121.16056 A7 119.00965 A8 119.69528 A9 93.44585 A10 101.60531 A11 93.87579 A12 108.57089 A13 118.40823 A14 118.75291 D1 -0.04609 D2 -167.65599 D3 172.19819 D4 -37.19202 D5 -0.60564 D6 -173.02671 D7 38.55673 D8 82.08356 D9 58.02957 D10 -171.8274 D11 -49.62783 D12 -107.00958 D13 106.65119 The following ModRedundant input section has been read: B 8 14 D B 5 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 estimate D2E/DX2 ! ! R2 R(1,3) 1.3746 estimate D2E/DX2 ! ! R3 R(1,8) 1.3924 estimate D2E/DX2 ! ! R4 R(3,4) 1.0746 estimate D2E/DX2 ! ! R5 R(3,5) 1.3899 estimate D2E/DX2 ! ! R6 R(5,6) 1.0745 estimate D2E/DX2 ! ! R7 R(5,7) 1.0723 estimate D2E/DX2 ! ! R8 R(5,11) 2.5124 estimate D2E/DX2 ! ! R9 R(5,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(5,13) 2.5127 estimate D2E/DX2 ! ! R11 R(6,12) 2.6797 estimate D2E/DX2 ! ! R12 R(7,12) 2.4246 estimate D2E/DX2 ! ! R13 R(8,9) 1.0749 estimate D2E/DX2 ! ! R14 R(8,10) 1.0728 estimate D2E/DX2 ! ! R15 R(8,14) 2.1375 calc D2E/DXDY, step= 0.0026 ! ! R16 R(8,15) 2.4599 estimate D2E/DX2 ! ! R17 R(8,16) 2.4735 estimate D2E/DX2 ! ! R18 R(9,14) 2.6131 estimate D2E/DX2 ! ! R19 R(10,14) 2.3939 estimate D2E/DX2 ! ! R20 R(11,12) 1.0715 estimate D2E/DX2 ! ! R21 R(12,13) 1.0743 estimate D2E/DX2 ! ! R22 R(12,14) 1.401 estimate D2E/DX2 ! ! R23 R(14,15) 1.0749 estimate D2E/DX2 ! ! R24 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8408 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.7452 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.1606 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.7713 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.3837 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.7002 estimate D2E/DX2 ! ! A7 A(3,5,6) 119.3511 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.0361 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.3379 estimate D2E/DX2 ! ! A10 A(1,8,9) 119.0097 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.6953 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.0115 estimate D2E/DX2 ! ! A13 A(11,12,13) 114.767 estimate D2E/DX2 ! ! A14 A(11,12,14) 119.1977 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.845 estimate D2E/DX2 ! ! A16 A(12,14,15) 118.4082 estimate D2E/DX2 ! ! A17 A(12,14,16) 118.7529 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.3925 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0461 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.656 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 167.0043 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -0.6056 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -5.9643 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -154.3808 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -173.0267 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 38.5567 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 172.1982 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -37.192 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 4.5797 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 155.1895 estimate D2E/DX2 ! ! D13 D(11,12,14,15) 147.2778 estimate D2E/DX2 ! ! D14 D(11,12,14,16) 0.9386 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -1.5563 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -147.8955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 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 1 0 0.000000 0.000000 1.074376 3 6 0 1.204118 0.000000 -0.663087 4 1 0 2.111519 0.000758 -0.087502 5 6 0 1.279017 0.253663 -2.027592 6 1 0 2.242086 0.370676 -2.489445 7 1 0 0.515621 -0.114215 -2.684594 8 6 0 -1.191294 0.267019 -0.669650 9 1 0 -2.097393 0.370011 -0.100598 10 1 0 -1.339774 -0.112640 -1.661963 11 1 0 1.200250 2.746217 -1.722366 12 6 0 0.358095 2.247357 -2.158321 13 1 0 0.340573 2.248960 -3.232437 14 6 0 -0.857698 2.223749 -1.462524 15 1 0 -1.771234 2.233644 -2.028796 16 1 0 -0.919053 2.720569 -0.514394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 C 1.374622 2.113925 0.000000 4 H 2.113331 2.410077 1.074558 0.000000 5 C 2.410676 3.364883 1.389903 2.126258 0.000000 6 H 3.370710 4.226721 2.133158 2.433766 1.074478 7 H 2.736048 3.795888 2.138590 3.050409 1.072269 8 C 1.392448 2.128874 2.410257 3.364277 2.818975 9 H 2.132155 2.432392 3.369463 4.225099 3.889343 10 H 2.137709 3.048808 2.735293 3.795156 2.669443 11 H 3.456711 4.099277 2.943432 3.322761 2.512407 12 C 3.136430 3.953375 2.828797 3.522782 2.200000 13 H 3.952526 4.870570 3.522086 4.252209 2.512675 14 C 2.796369 3.480886 3.136120 3.955834 2.960759 15 H 3.498921 4.213800 3.963212 4.881616 3.636530 16 H 2.917320 3.281820 3.454195 4.094383 3.634130 6 7 8 9 10 6 H 0.000000 7 H 1.803853 0.000000 8 C 3.887222 2.668126 0.000000 9 H 4.953552 3.706664 1.074916 0.000000 10 H 3.707835 2.118553 1.072787 1.801333 0.000000 11 H 2.705000 3.094620 3.601960 4.376178 3.824713 12 C 2.679738 2.424624 2.922069 3.713230 2.949359 13 H 2.774120 2.432153 3.583655 4.391190 3.296530 14 C 3.754612 2.974145 2.137458 2.613050 2.393927 15 H 4.448549 3.342487 2.459923 2.701380 2.413664 16 H 4.406316 3.847604 2.473485 2.661736 3.085611 11 12 13 14 15 11 H 0.000000 12 C 1.071513 0.000000 13 H 1.807380 1.074261 0.000000 14 C 2.139074 1.401016 2.137542 0.000000 15 H 3.030899 2.133309 2.430785 1.074854 0.000000 16 H 2.439528 2.134838 3.032628 1.072168 1.804639 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 1.251234 0.763164 -0.287962 2 1 0 1.769333 1.321214 -1.045878 3 6 0 1.343321 -0.608352 -0.294902 4 1 0 1.930637 -1.083423 -1.059128 5 6 0 0.506346 -1.393968 0.488751 6 1 0 0.518655 -2.461335 0.365963 7 1 0 0.225110 -1.065234 1.469873 8 6 0 0.305490 1.417831 0.496824 9 1 0 0.186925 2.481028 0.391948 10 1 0 0.082379 1.048486 1.479005 11 1 0 -1.383684 -1.295787 -1.163622 12 6 0 -1.479623 -0.778355 -0.230241 13 1 0 -2.004883 -1.321405 0.533457 14 6 0 -1.540889 0.621318 -0.227869 15 1 0 -2.134404 1.105914 0.525933 16 1 0 -1.505347 1.140705 -1.165161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4505010 3.6410233 2.3640074 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 227.3349434935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.604440563 A.U. after 13 cycles Convg = 0.5099D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17460 -11.17386 -11.16807 -11.16772 -11.15545 Alpha occ. eigenvalues -- -11.15464 -1.09563 -1.01114 -0.97266 -0.85157 Alpha occ. eigenvalues -- -0.79434 -0.71019 -0.67355 -0.63692 -0.58967 Alpha occ. eigenvalues -- -0.56299 -0.55937 -0.51278 -0.50445 -0.48020 Alpha occ. eigenvalues -- -0.47666 -0.30662 -0.29644 Alpha virt. eigenvalues -- 0.14604 0.16938 0.26777 0.28299 0.31550 Alpha virt. eigenvalues -- 0.33108 0.33140 0.33829 0.35836 0.39494 Alpha virt. eigenvalues -- 0.39683 0.43774 0.44712 0.48495 0.52215 Alpha virt. eigenvalues -- 0.60543 0.65257 0.84516 0.87742 0.93118 Alpha virt. eigenvalues -- 0.97641 1.00468 1.00754 1.02436 1.06532 Alpha virt. eigenvalues -- 1.08563 1.08853 1.10778 1.13195 1.18913 Alpha virt. eigenvalues -- 1.21588 1.29802 1.30304 1.32045 1.33347 Alpha virt. eigenvalues -- 1.36948 1.37754 1.39633 1.42601 1.43620 Alpha virt. eigenvalues -- 1.46262 1.51508 1.55727 1.62195 1.67786 Alpha virt. eigenvalues -- 1.79535 1.88066 1.94227 2.21556 2.30714 Alpha virt. eigenvalues -- 2.78050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247063 0.406226 0.456605 -0.039664 -0.102692 0.003397 2 H 0.406226 0.450857 -0.039627 -0.001814 0.002414 -0.000043 3 C 0.456605 -0.039627 5.241304 0.405804 0.431986 -0.045716 4 H -0.039664 -0.001814 0.405804 0.450654 -0.037826 -0.002512 5 C -0.102692 0.002414 0.431986 -0.037826 5.292708 0.390009 6 H 0.003397 -0.000043 -0.045716 -0.002512 0.390009 0.474252 7 H 0.000625 0.000032 -0.053462 0.001826 0.396891 -0.024414 8 C 0.429503 -0.037909 -0.103116 0.002421 -0.031242 0.000215 9 H -0.045456 -0.002585 0.003495 -0.000042 0.000236 -0.000001 10 H -0.053049 0.001839 0.000551 0.000031 -0.000103 -0.000036 11 H 0.000805 0.000007 -0.002907 0.000025 -0.010940 -0.000099 12 C -0.025157 -0.000037 -0.028089 0.000869 0.110898 -0.006157 13 H 0.000139 0.000001 0.000495 -0.000006 -0.011006 0.000030 14 C -0.033861 0.000886 -0.023425 -0.000030 -0.015589 0.000388 15 H 0.000621 -0.000008 0.000145 0.000001 0.001173 -0.000009 16 H -0.003366 0.000039 0.000842 0.000008 0.001004 -0.000012 7 8 9 10 11 12 1 C 0.000625 0.429503 -0.045456 -0.053049 0.000805 -0.025157 2 H 0.000032 -0.037909 -0.002585 0.001839 0.000007 -0.000037 3 C -0.053462 -0.103116 0.003495 0.000551 -0.002907 -0.028089 4 H 0.001826 0.002421 -0.000042 0.000031 0.000025 0.000869 5 C 0.396891 -0.031242 0.000236 -0.000103 -0.010940 0.110898 6 H -0.024414 0.000215 -0.000001 -0.000036 -0.000099 -0.006157 7 H 0.469083 -0.000194 -0.000031 0.004277 0.000519 -0.017669 8 C -0.000194 5.307810 0.389161 0.396952 0.001056 -0.018845 9 H -0.000031 0.389161 0.475549 -0.024617 -0.000014 0.000514 10 H 0.004277 0.396952 -0.024617 0.471047 0.000011 -0.004550 11 H 0.000519 0.001056 -0.000014 0.000011 0.466519 0.393895 12 C -0.017669 -0.018845 0.000514 -0.004550 0.393895 5.333984 13 H -0.001024 0.001245 -0.000011 0.000166 -0.025027 0.389420 14 C -0.004058 0.109855 -0.007731 -0.020891 -0.045855 0.394883 15 H 0.000136 -0.013349 0.000006 -0.001270 0.002163 -0.048384 16 H 0.000014 -0.013259 -0.000148 0.000656 -0.002738 -0.045670 13 14 15 16 1 C 0.000139 -0.033861 0.000621 -0.003366 2 H 0.000001 0.000886 -0.000008 0.000039 3 C 0.000495 -0.023425 0.000145 0.000842 4 H -0.000006 -0.000030 0.000001 0.000008 5 C -0.011006 -0.015589 0.001173 0.001004 6 H 0.000030 0.000388 -0.000009 -0.000012 7 H -0.001024 -0.004058 0.000136 0.000014 8 C 0.001245 0.109855 -0.013349 -0.013259 9 H -0.000011 -0.007731 0.000006 -0.000148 10 H 0.000166 -0.020891 -0.001270 0.000656 11 H -0.025027 -0.045855 0.002163 -0.002738 12 C 0.389420 0.394883 -0.048384 -0.045670 13 H 0.481631 -0.048804 -0.002563 0.002178 14 C -0.048804 5.349825 0.388897 0.393859 15 H -0.002563 0.388897 0.482276 -0.025141 16 H 0.002178 0.393859 -0.025141 0.468447 Mulliken atomic charges: 1 1 C -0.241739 2 H 0.219722 3 C -0.244884 4 H 0.220257 5 C -0.417922 6 H 0.210709 7 H 0.227449 8 C -0.420304 9 H 0.211675 10 H 0.228985 11 H 0.222580 12 C -0.429904 13 H 0.213135 14 C -0.438349 15 H 0.215303 16 H 0.223286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022017 2 H 0.000000 3 C -0.024627 4 H 0.000000 5 C 0.020236 6 H 0.000000 7 H 0.000000 8 C 0.020356 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.005812 13 H 0.000000 14 C 0.000240 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 596.6833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6287 Y= -0.0166 Z= 0.0444 Tot= 0.6305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6560 YY= -36.1587 ZZ= -37.5688 XY= -0.3665 XZ= -2.7460 YZ= -0.1611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1948 YY= 2.3024 ZZ= 0.8924 XY= -0.3665 XZ= -2.7460 YZ= -0.1611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1513 YYY= -0.1873 ZZZ= 0.5777 XYY= -0.8801 XXY= -0.0749 XXZ= -2.7355 XZZ= -1.0945 YZZ= -0.0889 YYZ= -1.1740 XYZ= -0.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3313 YYYY= -303.5931 ZZZZ= -99.8399 XXXY= -1.8582 XXXZ= -19.6506 YYYX= -1.6323 YYYZ= -0.8130 ZZZX= -3.3580 ZZZY= -0.2537 XXYY= -118.1876 XXZZ= -79.7869 YYZZ= -69.8460 XXYZ= -0.4198 YYXZ= -5.0440 ZZXY= 0.0069 N-N= 2.273349434935D+02 E-N=-9.928625748124D+02 KE= 2.310428277557D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014275 0.000095244 0.000021729 2 1 0.000006879 -0.000002874 -0.000013570 3 6 0.000043745 -0.000050367 -0.000012223 4 1 -0.000023399 -0.000002853 -0.000020795 5 6 -0.008115705 0.017585696 -0.001183369 6 1 -0.000021298 -0.000011671 0.000017344 7 1 0.000006041 0.000005492 0.000039118 8 6 0.002588280 0.015318826 -0.006288198 9 1 0.000021198 0.000007361 -0.000011383 10 1 0.000016598 0.000037270 0.000033039 11 1 -0.000025555 0.000044724 -0.000002948 12 6 0.008125582 -0.017656163 0.001146060 13 1 -0.000005405 0.000017170 0.000030029 14 6 -0.002625419 -0.015358009 0.006301139 15 1 0.000028809 0.000007721 0.000004373 16 1 -0.000006077 -0.000037567 -0.000060344 ------------------------------------------------------------------- Cartesian Forces: Max 0.017656163 RMS 0.005242066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009663188 RMS 0.002401382 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00067991 RMS(Int)= 0.00048577 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00048577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000262 0.000389 -0.000022 2 1 0 -0.000109 0.000652 1.074354 3 6 0 1.203692 0.000717 -0.663313 4 1 0 2.111165 0.001872 -0.087843 5 6 0 1.278543 0.254021 -2.027949 6 1 0 2.242140 0.370528 -2.489572 7 1 0 0.515331 -0.114472 -2.684913 8 6 0 -1.191636 0.266675 -0.669596 9 1 0 -2.097711 0.369611 -0.100652 10 1 0 -1.340030 -0.113169 -1.661801 11 1 0 1.200640 2.746151 -1.721884 12 6 0 0.358652 2.246905 -2.158131 13 1 0 0.340712 2.249334 -3.232430 14 6 0 -0.857186 2.223165 -1.462333 15 1 0 -1.770706 2.233444 -2.028722 16 1 0 -0.918400 2.719945 -0.514086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 C 1.374577 2.113912 0.000000 4 H 2.113254 2.410017 1.074558 0.000000 5 C 2.410842 3.365030 1.389963 2.126229 0.000000 6 H 3.370940 4.226826 2.133157 2.433386 1.074798 7 H 2.736361 3.796185 2.138686 3.050409 1.072325 8 C 1.392339 2.128818 2.410055 3.364082 2.819053 9 H 2.132075 2.432427 3.369263 4.224930 3.889335 10 H 2.137612 3.048752 2.735045 3.794908 2.669422 11 H 3.456326 4.098599 2.942446 3.321177 2.512062 12 C 3.135776 3.952635 2.827355 3.521019 2.198803 13 H 3.952529 4.870433 3.521559 4.251355 2.512285 14 C 2.795247 3.479789 3.134474 3.954046 2.959525 15 H 3.498089 4.213010 3.961875 4.880148 3.635386 16 H 2.916029 3.280390 3.452498 4.092416 3.633059 6 7 8 9 10 6 H 0.000000 7 H 1.804232 0.000000 8 C 3.887662 2.668428 0.000000 9 H 4.953913 3.706850 1.074833 0.000000 10 H 3.708249 2.118755 1.072741 1.801207 0.000000 11 H 2.705116 3.095196 3.602512 4.376695 3.825483 12 C 2.679211 2.424489 2.922403 3.713647 2.949883 13 H 2.774379 2.432662 3.584291 4.391731 3.297452 14 C 3.754106 2.973727 2.137321 2.613186 2.394030 15 H 4.448120 3.342044 2.459822 2.701529 2.413857 16 H 4.405828 3.847336 2.473333 2.661911 3.085702 11 12 13 14 15 11 H 0.000000 12 C 1.071682 0.000000 13 H 1.807775 1.074451 0.000000 14 C 2.139049 1.401057 2.137496 0.000000 15 H 3.030827 2.133329 2.430484 1.074904 0.000000 16 H 2.439220 2.134833 3.032529 1.072245 1.804779 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 1.252421 0.760711 -0.288205 2 1 0 1.771495 1.317467 -1.046406 3 6 0 1.341253 -0.610976 -0.294992 4 1 0 1.927218 -1.087479 -1.059365 5 6 0 0.502886 -1.394790 0.489082 6 1 0 0.513684 -2.462500 0.366330 7 1 0 0.222929 -1.065483 1.470440 8 6 0 0.308651 1.417553 0.496947 9 1 0 0.192282 2.480909 0.392064 10 1 0 0.085030 1.048762 1.479168 11 1 0 -1.385935 -1.293152 -1.163940 12 6 0 -1.480556 -0.775703 -0.230241 13 1 0 -2.007816 -1.317369 0.533330 14 6 0 -1.538837 0.624139 -0.227915 15 1 0 -2.131692 1.109944 0.525700 16 1 0 -1.502107 1.143299 -1.165376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497130 3.6434418 2.3650911 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 227.3554226777 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) = -231.604488599 A.U. after 10 cycles Convg = 0.4749D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238562 0.000023007 0.000048753 2 1 0.000010891 -0.000009647 -0.000013555 3 6 0.000014576 -0.000161452 0.000173124 4 1 -0.000020975 -0.000010476 -0.000019591 5 6 -0.007972979 0.017725918 -0.001313472 6 1 -0.000252530 -0.000014036 0.000079407 7 1 0.000045762 0.000007529 0.000050451 8 6 0.002551172 0.015525268 -0.006449657 9 1 -0.000026195 0.000021027 0.000023920 10 1 0.000011960 -0.000001410 0.000001983 11 1 -0.000106473 -0.000011233 -0.000087103 12 6 0.008312924 -0.017725151 0.001002973 13 1 0.000032437 0.000030139 0.000164754 14 6 -0.002869083 -0.015394822 0.006433132 15 1 0.000056247 0.000043315 0.000026653 16 1 -0.000026296 -0.000047978 -0.000121771 ------------------------------------------------------------------- Cartesian Forces: Max 0.017725918 RMS 0.005283262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009550849 RMS 0.002391511 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00068436 RMS(Int)= 0.00048353 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00048353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000023 0.000728 -0.000486 2 1 0 -0.000112 0.001125 1.073890 3 6 0 1.204232 0.000395 -0.663325 4 1 0 2.111548 0.001412 -0.087606 5 6 0 1.279251 0.253327 -2.027854 6 1 0 2.242221 0.370273 -2.489740 7 1 0 0.515899 -0.114733 -2.684733 8 6 0 -1.191365 0.267386 -0.670243 9 1 0 -2.097535 0.369856 -0.100609 10 1 0 -1.339904 -0.112891 -1.662377 11 1 0 1.200178 2.745593 -1.721643 12 6 0 0.358000 2.246770 -2.157780 13 1 0 0.340373 2.248754 -3.231942 14 6 0 -0.857828 2.223276 -1.461953 15 1 0 -1.771302 2.234010 -2.028683 16 1 0 -0.918846 2.720488 -0.513811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 C 1.374582 2.113850 0.000000 4 H 2.113322 2.410017 1.074558 0.000000 5 C 2.410489 3.364698 1.389800 2.126204 0.000000 6 H 3.370520 4.226557 2.133078 2.433800 1.074395 7 H 2.735808 3.795647 2.138492 3.050353 1.072225 8 C 1.392511 2.128845 2.410440 3.364438 2.819087 9 H 2.132142 2.431994 3.369692 4.225198 3.889800 10 H 2.137801 3.048802 2.735611 3.795456 2.669768 11 H 3.455002 4.097293 2.942136 3.321325 2.512251 12 C 3.134768 3.951564 2.827667 3.521673 2.199863 13 H 3.951173 4.869081 3.521245 4.251406 2.512578 14 C 2.794908 3.479099 3.135458 3.955085 2.961089 15 H 3.498388 4.212938 3.963211 4.881474 3.637166 16 H 2.916319 3.280213 3.453798 4.093691 3.634672 6 7 8 9 10 6 H 0.000000 7 H 1.803729 0.000000 8 C 3.887244 2.668133 0.000000 9 H 4.953931 3.707097 1.075234 0.000000 10 H 3.708044 2.118778 1.072848 1.801713 0.000000 11 H 2.705175 3.094713 3.600893 4.375705 3.824455 12 C 2.679874 2.424728 2.920831 3.712737 2.948949 13 H 2.774271 2.432349 3.582505 4.390775 3.296094 14 C 3.755033 2.974660 2.136248 2.612527 2.393792 15 H 4.449096 3.343394 2.459530 2.701660 2.414172 16 H 4.406830 3.848360 2.473144 2.661863 3.086183 11 12 13 14 15 11 H 0.000000 12 C 1.071589 0.000000 13 H 1.807516 1.074308 0.000000 14 C 2.139076 1.401059 2.137568 0.000000 15 H 3.030790 2.133250 2.430478 1.075050 0.000000 16 H 2.439212 2.134802 3.032557 1.072341 1.805043 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 1.248384 0.766280 -0.288047 2 1 0 1.764591 1.325888 -1.046105 3 6 0 1.344581 -0.604914 -0.295135 4 1 0 1.932978 -1.078201 -1.059636 5 6 0 0.510366 -1.392931 0.488867 6 1 0 0.525548 -2.460178 0.366079 7 1 0 0.228496 -1.065012 1.470032 8 6 0 0.301111 1.418367 0.497155 9 1 0 0.180358 2.481642 0.392307 10 1 0 0.079588 1.048505 1.479567 11 1 0 -1.379368 -1.298891 -1.163848 12 6 0 -1.476798 -0.781885 -0.230297 13 1 0 -2.000939 -1.326375 0.533211 14 6 0 -1.541921 0.617658 -0.227865 15 1 0 -2.137592 1.100247 0.525804 16 1 0 -1.507998 1.136926 -1.165481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4499986 3.6432401 2.3650836 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 227.3556566909 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) = -231.604483847 A.U. after 10 cycles Convg = 0.7913D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172431 -0.000022987 0.000097390 2 1 0.000006883 -0.000011431 -0.000010746 3 6 -0.000078314 -0.000117048 0.000224157 4 1 -0.000025568 -0.000010231 -0.000017055 5 6 -0.008235997 0.017788799 -0.001307455 6 1 0.000034021 0.000002071 -0.000004032 7 1 -0.000015357 -0.000034693 0.000019319 8 6 0.002403055 0.015462860 -0.006239413 9 1 0.000194456 0.000006074 -0.000173312 10 1 0.000003719 0.000040840 0.000074096 11 1 -0.000068178 0.000035643 -0.000051208 12 6 0.008373872 -0.017688419 0.001003034 13 1 -0.000001491 0.000052025 0.000063466 14 6 -0.002851486 -0.015430713 0.006388643 15 1 0.000126633 0.000022559 0.000108269 16 1 -0.000038677 -0.000095348 -0.000175152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017788799 RMS 0.005285834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009701691 RMS 0.002394038 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.10095 -0.03480 0.02045 0.02051 0.02086 Eigenvalues --- 0.02138 0.02173 0.02343 0.02367 0.02388 Eigenvalues --- 0.02507 0.02544 0.02620 0.02749 0.05628 Eigenvalues --- 0.07517 0.12789 0.14746 0.15325 0.15485 Eigenvalues --- 0.15797 0.15826 0.16000 0.16000 0.16132 Eigenvalues --- 0.16453 0.18162 0.22590 0.34321 0.34807 Eigenvalues --- 0.35421 0.35558 0.36660 0.36683 0.36811 Eigenvalues --- 0.36889 0.37095 0.37339 0.44704 0.46928 Eigenvalues --- 0.48421 0.518271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00101 0.10107 -0.07796 -0.00096 -0.07746 R6 R7 R8 R9 R10 1 -0.03512 -0.02840 0.12410 0.39948 0.10389 R11 R12 R13 R14 R15 1 0.26190 0.21129 -0.03186 -0.03047 0.38227 R16 R17 R18 R19 R20 1 0.10077 0.12580 0.24160 0.21149 -0.00964 R21 R22 R23 R24 A1 1 -0.00948 -0.13115 -0.00985 -0.01077 -0.03561 A2 A3 A4 A5 A6 1 -0.04269 0.08574 -0.03317 0.08002 -0.04083 A7 A8 A9 A10 A11 1 0.07159 0.05947 0.01891 0.06989 0.06498 A12 A13 A14 A15 A16 1 0.01995 0.01335 0.04745 0.05480 0.05874 A17 A18 D1 D2 D3 1 0.05047 0.01563 -0.00135 -0.02808 0.03061 D4 D5 D6 D7 D8 1 0.00388 0.13307 -0.18095 0.10027 -0.21375 D9 D10 D11 D12 D13 1 -0.11392 0.21762 -0.14154 0.19001 0.23279 D14 D15 D16 1 0.00279 -0.00127 -0.23127 RFO step: Lambda0=1.954002757D-03 Lambda=-3.47989766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.04876064 RMS(Int)= 0.00200682 Iteration 2 RMS(Cart)= 0.00231318 RMS(Int)= 0.00070577 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00070577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 -0.00001 0.00000 -0.00028 -0.00028 2.02999 R2 2.59766 -0.00057 0.00000 -0.00008 -0.00036 2.59730 R3 2.63134 -0.00038 0.00000 -0.00119 -0.00134 2.63001 R4 2.03062 -0.00003 0.00000 0.00027 0.00027 2.03089 R5 2.62654 -0.00025 0.00000 0.00084 0.00071 2.62724 R6 2.03047 0.00179 0.00000 -0.00094 -0.00124 2.02923 R7 2.02629 0.00010 0.00000 0.00151 0.00147 2.02777 R8 4.74776 -0.00350 0.00000 -0.07928 -0.07945 4.66832 R9 4.15740 -0.00966 0.00000 -0.08534 -0.08545 4.07194 R10 4.74827 -0.00349 0.00000 -0.11749 -0.11762 4.63065 R11 5.06397 -0.00300 0.00000 -0.02458 -0.02410 5.03987 R12 4.58188 -0.00031 0.00000 -0.04289 -0.04281 4.53907 R13 2.03130 0.00141 0.00000 0.00092 0.00060 2.03189 R14 2.02727 -0.00001 0.00000 -0.00151 -0.00151 2.02576 R15 4.03921 -0.00871 0.00000 0.09266 0.09241 4.13162 R16 4.64858 -0.00323 0.00000 0.11946 0.11933 4.76791 R17 4.67421 -0.00329 0.00000 0.08414 0.08403 4.75823 R18 4.93795 -0.00235 0.00000 0.02366 0.02421 4.96216 R19 4.52387 -0.00009 0.00000 0.03995 0.03995 4.56382 R20 2.02487 0.00170 0.00000 0.00492 0.00500 2.02987 R21 2.03006 0.00167 0.00000 0.00722 0.00728 2.03734 R22 2.64754 0.00054 0.00000 -0.00032 -0.00004 2.64749 R23 2.03118 0.00159 0.00000 -0.00782 -0.00775 2.02343 R24 2.02610 0.00160 0.00000 -0.00571 -0.00565 2.02045 A1 2.07416 -0.00005 0.00000 -0.00352 -0.00322 2.07095 A2 2.07249 -0.00020 0.00000 0.00023 0.00058 2.07307 A3 2.11465 0.00041 0.00000 0.00410 0.00340 2.11805 A4 2.07295 -0.00008 0.00000 0.00375 0.00405 2.07700 A5 2.11855 0.00054 0.00000 -0.00488 -0.00556 2.11298 A6 2.07171 -0.00030 0.00000 -0.00005 0.00027 2.07198 A7 2.08307 -0.00157 0.00000 -0.00848 -0.00839 2.07468 A8 2.09503 0.00012 0.00000 -0.00344 -0.00361 2.09141 A9 1.99557 0.00034 0.00000 -0.00261 -0.00284 1.99273 A10 2.07711 -0.00129 0.00000 0.00889 0.00904 2.08615 A11 2.08908 0.00017 0.00000 0.00391 0.00369 2.09277 A12 1.98988 0.00025 0.00000 0.00275 0.00251 1.99238 A13 2.00306 0.00081 0.00000 -0.00546 -0.00756 1.99550 A14 2.08039 -0.00184 0.00000 -0.01984 -0.02170 2.05870 A15 2.07424 -0.00179 0.00000 -0.02589 -0.02772 2.04652 A16 2.06661 -0.00178 0.00000 0.02858 0.02655 2.09316 A17 2.07263 -0.00182 0.00000 0.02262 0.02059 2.09322 A18 1.99653 0.00075 0.00000 0.00671 0.00452 2.00105 D1 -0.00080 0.00006 0.00000 -0.00817 -0.00814 -0.00895 D2 -2.92615 -0.00074 0.00000 -0.00188 -0.00165 -2.92780 D3 2.91477 0.00086 0.00000 -0.00405 -0.00419 2.91058 D4 -0.01057 0.00006 0.00000 0.00225 0.00230 -0.00827 D5 -0.10410 -0.00116 0.00000 0.01118 0.01151 -0.09258 D6 -2.69445 0.00051 0.00000 -0.02060 -0.02074 -2.71519 D7 -3.01989 -0.00198 0.00000 0.00754 0.00804 -3.01185 D8 0.67294 -0.00031 0.00000 -0.02425 -0.02421 0.64873 D9 3.00543 0.00244 0.00000 0.00505 0.00461 3.01003 D10 -0.64912 0.00011 0.00000 -0.02732 -0.02730 -0.67642 D11 0.07993 0.00161 0.00000 0.01088 0.01062 0.09055 D12 2.70857 -0.00072 0.00000 -0.02149 -0.02128 2.68728 D13 2.57048 -0.00514 0.00000 0.01254 0.01330 2.58379 D14 0.01638 -0.00024 0.00000 -0.09397 -0.09386 -0.07748 D15 -0.02716 0.00023 0.00000 0.11606 0.11593 0.08877 D16 -2.58126 0.00512 0.00000 0.00956 0.00877 -2.57249 Item Value Threshold Converged? Maximum Force 0.009663 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.122144 0.001800 NO RMS Displacement 0.048795 0.001200 NO Predicted change in Energy=-1.667504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020165 -0.000483 -0.007112 2 1 0 0.027436 -0.004182 1.067083 3 6 0 1.221742 -0.004036 -0.674394 4 1 0 2.133620 -0.001989 -0.105667 5 6 0 1.285149 0.252982 -2.039235 6 1 0 2.247918 0.362608 -2.501994 7 1 0 0.525773 -0.134114 -2.691108 8 6 0 -1.174486 0.269329 -0.668132 9 1 0 -2.080359 0.383211 -0.100199 10 1 0 -1.325209 -0.088789 -1.667227 11 1 0 1.179323 2.691675 -1.659380 12 6 0 0.344975 2.190404 -2.113702 13 1 0 0.352008 2.203796 -3.191709 14 6 0 -0.900699 2.281216 -1.479014 15 1 0 -1.798834 2.277625 -2.061982 16 1 0 -0.983688 2.776513 -0.535121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074226 0.000000 3 C 1.374433 2.111661 0.000000 4 H 2.115752 2.410677 1.074699 0.000000 5 C 2.407063 3.361129 1.390277 2.126875 0.000000 6 H 3.364396 4.219407 2.127813 2.426598 1.073820 7 H 2.734472 3.793314 2.137388 3.047480 1.073048 8 C 1.391739 2.128472 2.411778 3.366533 2.816024 9 H 2.137308 2.440373 3.373948 4.231551 3.886317 10 H 2.138647 3.051763 2.734933 3.795985 2.658790 11 H 3.364721 4.003510 2.870340 3.252772 2.470366 12 C 3.056667 3.877427 2.766928 3.469588 2.154780 13 H 3.887239 4.808100 3.459455 4.190857 2.450433 14 C 2.867166 3.545009 3.220954 4.038094 3.034059 15 H 3.566655 4.281700 4.031780 4.948536 3.689261 16 H 2.999704 3.364774 3.551728 4.197871 3.711898 6 7 8 9 10 6 H 0.000000 7 H 1.802298 0.000000 8 C 3.883890 2.673215 0.000000 9 H 4.950053 3.711113 1.075231 0.000000 10 H 3.697003 2.115779 1.071988 1.802390 0.000000 11 H 2.697489 3.078420 3.520049 4.287840 3.742155 12 C 2.666984 2.401972 2.844110 3.633508 2.860695 13 H 2.731328 2.397210 3.527150 4.334555 3.223825 14 C 3.826400 3.055784 2.186362 2.625862 2.415069 15 H 4.498567 3.408237 2.523069 2.741651 2.445417 16 H 4.487628 3.924093 2.517949 2.668284 3.099719 11 12 13 14 15 11 H 0.000000 12 C 1.074159 0.000000 13 H 1.808455 1.078113 0.000000 14 C 2.127793 1.400992 2.123345 0.000000 15 H 3.033636 2.146206 2.430608 1.070753 0.000000 16 H 2.439216 2.144944 3.028126 1.069177 1.801293 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 1.110778 0.947101 -0.282181 2 1 0 1.532450 1.587473 -1.034563 3 6 0 1.433271 -0.388874 -0.297454 4 1 0 2.089905 -0.757678 -1.064131 5 6 0 0.733847 -1.304647 0.480385 6 1 0 0.931523 -2.352215 0.351489 7 1 0 0.421435 -1.035024 1.470908 8 6 0 0.068558 1.431571 0.502678 9 1 0 -0.237017 2.457656 0.403209 10 1 0 -0.108281 1.013369 1.473757 11 1 0 -1.089535 -1.434407 -1.181286 12 6 0 -1.271760 -0.967095 -0.231427 13 1 0 -1.695657 -1.622646 0.512140 14 6 0 -1.696730 0.367881 -0.227046 15 1 0 -2.351047 0.717705 0.544967 16 1 0 -1.761554 0.910147 -1.146222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4900120 3.6130752 2.3614603 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 227.3574342800 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) = -231.601499895 A.U. after 15 cycles Convg = 0.4210D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998860 0.001204057 0.001764004 2 1 -0.000429575 0.000186669 0.000109823 3 6 -0.001164687 -0.000761058 -0.000388599 4 1 -0.000350658 -0.000154889 0.000240453 5 6 -0.011856975 0.013876824 0.001822122 6 1 0.000126418 0.002374049 -0.000922374 7 1 0.000037188 -0.000071536 0.000311928 8 6 -0.001910758 0.015278658 -0.003001022 9 1 0.000655759 -0.002311436 0.000510114 10 1 -0.000237486 0.000313201 -0.000051891 11 1 -0.000499208 -0.001254163 -0.001635996 12 6 0.009446653 0.002249700 -0.009897331 13 1 0.001564376 0.000855095 0.001969258 14 6 0.007308840 -0.031524432 0.009952302 15 1 -0.001056407 -0.001302769 -0.002532043 16 1 0.001365379 0.001042030 0.001749254 ------------------------------------------------------------------- Cartesian Forces: Max 0.031524432 RMS 0.006417339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014180568 RMS 0.005862063 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.10091 -0.01314 0.02049 0.02082 0.02112 Eigenvalues --- 0.02167 0.02175 0.02342 0.02370 0.02437 Eigenvalues --- 0.02512 0.02574 0.02668 0.03263 0.05620 Eigenvalues --- 0.12336 0.12766 0.14724 0.15376 0.15587 Eigenvalues --- 0.15798 0.15826 0.16000 0.16000 0.16133 Eigenvalues --- 0.18116 0.19231 0.24020 0.34326 0.34813 Eigenvalues --- 0.35366 0.35656 0.36660 0.36683 0.36815 Eigenvalues --- 0.36897 0.37093 0.40487 0.44693 0.47681 Eigenvalues --- 0.48450 0.518291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00104 0.10102 -0.07831 -0.00094 -0.07710 R6 R7 R8 R9 R10 1 -0.03397 -0.02839 0.11506 0.39162 0.09142 R11 R12 R13 R14 R15 1 0.25426 0.20766 -0.03308 -0.03041 0.39013 R16 R17 R18 R19 R20 1 0.11374 0.13569 0.24963 0.21448 -0.00935 R21 R22 R23 R24 A1 1 -0.00909 -0.13105 -0.01027 -0.01115 -0.03609 A2 A3 A4 A5 A6 1 -0.04235 0.08589 -0.03255 0.07950 -0.04101 A7 A8 A9 A10 A11 1 0.07332 0.06203 0.02201 0.06827 0.06238 A12 A13 A14 A15 A16 1 0.01692 0.02011 0.05280 0.05992 0.05275 A17 A18 D1 D2 D3 1 0.04422 0.00782 -0.00091 -0.02610 0.03186 D4 D5 D6 D7 D8 1 0.00666 0.13839 -0.18380 0.10479 -0.21741 D9 D10 D11 D12 D13 1 -0.11048 0.21300 -0.13660 0.18688 0.23336 D14 D15 D16 1 -0.01508 0.01868 -0.22976 RFO step: Lambda0=1.673250039D-03 Lambda=-1.48421047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.03817445 RMS(Int)= 0.00065821 Iteration 2 RMS(Cart)= 0.00054150 RMS(Int)= 0.00015421 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00011 0.00000 -0.00021 -0.00021 2.02978 R2 2.59730 0.00069 0.00000 0.00178 0.00187 2.59917 R3 2.63001 -0.00579 0.00000 -0.00629 -0.00624 2.62377 R4 2.03089 -0.00017 0.00000 0.00013 0.00013 2.03102 R5 2.62724 0.00426 0.00000 0.00362 0.00367 2.63091 R6 2.02923 0.00951 0.00000 0.00320 0.00325 2.03247 R7 2.02777 -0.00036 0.00000 -0.00045 -0.00044 2.02733 R8 4.66832 0.00384 0.00000 -0.05445 -0.05432 4.61400 R9 4.07194 -0.01215 0.00000 -0.10260 -0.10278 3.96916 R10 4.63065 0.00746 0.00000 -0.07815 -0.07803 4.55262 R11 5.03987 -0.01384 0.00000 -0.12529 -0.12536 4.91451 R12 4.53907 0.00038 0.00000 -0.05489 -0.05491 4.48416 R13 2.03189 -0.00561 0.00000 -0.00241 -0.00236 2.02954 R14 2.02576 0.00024 0.00000 -0.00020 -0.00021 2.02556 R15 4.13162 -0.00407 0.00000 0.11445 0.11427 4.24590 R16 4.76791 -0.01399 0.00000 0.07441 0.07454 4.84245 R17 4.75823 -0.01051 0.00000 0.05637 0.05650 4.81473 R18 4.96216 0.00877 0.00000 0.12455 0.12447 5.08662 R19 4.56382 -0.00062 0.00000 0.05919 0.05919 4.62301 R20 2.02987 -0.00355 0.00000 -0.00263 -0.00270 2.02717 R21 2.03734 -0.00551 0.00000 -0.00331 -0.00337 2.03397 R22 2.64749 0.00009 0.00000 -0.00168 -0.00178 2.64572 R23 2.02343 0.00934 0.00000 0.00430 0.00424 2.02767 R24 2.02045 0.00720 0.00000 0.00298 0.00292 2.02337 A1 2.07095 0.00141 0.00000 -0.00220 -0.00236 2.06858 A2 2.07307 0.00184 0.00000 0.00297 0.00280 2.07588 A3 2.11805 -0.00310 0.00000 0.00354 0.00364 2.12169 A4 2.07700 -0.00151 0.00000 0.00217 0.00199 2.07898 A5 2.11298 0.00406 0.00000 -0.00322 -0.00313 2.10985 A6 2.07198 -0.00241 0.00000 -0.00372 -0.00389 2.06809 A7 2.07468 -0.00509 0.00000 -0.01122 -0.01149 2.06318 A8 2.09141 0.00047 0.00000 -0.00286 -0.00309 2.08833 A9 1.99273 0.00098 0.00000 -0.00452 -0.00478 1.98795 A10 2.08615 0.00294 0.00000 0.01456 0.01405 2.10021 A11 2.09277 -0.00027 0.00000 0.00492 0.00447 2.09723 A12 1.99238 -0.00075 0.00000 0.00537 0.00486 1.99724 A13 1.99550 -0.00366 0.00000 -0.01188 -0.01191 1.98359 A14 2.05870 0.00325 0.00000 0.00149 0.00158 2.06027 A15 2.04652 0.00686 0.00000 0.00683 0.00691 2.05343 A16 2.09316 -0.00720 0.00000 0.00143 0.00142 2.09458 A17 2.09322 -0.00502 0.00000 0.00220 0.00220 2.09542 A18 2.00105 0.00408 0.00000 0.00462 0.00454 2.00558 D1 -0.00895 0.00308 0.00000 0.00058 0.00058 -0.00837 D2 -2.92780 0.00265 0.00000 0.02571 0.02570 -2.90210 D3 2.91058 0.00409 0.00000 0.02325 0.02324 2.93382 D4 -0.00827 0.00366 0.00000 0.04837 0.04836 0.04009 D5 -0.09258 0.00454 0.00000 0.03909 0.03916 -0.05342 D6 -2.71519 0.00063 0.00000 -0.01590 -0.01597 -2.73116 D7 -3.01185 0.00358 0.00000 0.01704 0.01704 -2.99480 D8 0.64873 -0.00033 0.00000 -0.03795 -0.03808 0.61064 D9 3.01003 0.00738 0.00000 0.00733 0.00736 3.01739 D10 -0.67642 0.00032 0.00000 -0.03151 -0.03143 -0.70785 D11 0.09055 0.00684 0.00000 0.03165 0.03160 0.12215 D12 2.68728 -0.00022 0.00000 -0.00719 -0.00719 2.68009 D13 2.58379 -0.00546 0.00000 0.01500 0.01520 2.59899 D14 -0.07748 0.01258 0.00000 -0.00564 -0.00565 -0.08313 D15 0.08877 -0.01418 0.00000 0.02487 0.02489 0.11366 D16 -2.57249 0.00385 0.00000 0.00424 0.00404 -2.56846 Item Value Threshold Converged? Maximum Force 0.014181 0.000450 NO RMS Force 0.005862 0.000300 NO Maximum Displacement 0.099247 0.001800 NO RMS Displacement 0.038165 0.001200 NO Predicted change in Energy=-2.369046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013223 -0.005895 0.005893 2 1 0 0.036429 -0.010458 1.079747 3 6 0 1.207252 -0.000457 -0.676788 4 1 0 2.127274 0.006949 -0.121244 5 6 0 1.250949 0.288897 -2.037903 6 1 0 2.214179 0.395972 -2.504275 7 1 0 0.494235 -0.104500 -2.688716 8 6 0 -1.193762 0.228678 -0.639026 9 1 0 -2.096773 0.353701 -0.071239 10 1 0 -1.345009 -0.118578 -1.641753 11 1 0 1.203329 2.700560 -1.659583 12 6 0 0.377284 2.197059 -2.123140 13 1 0 0.404527 2.222757 -3.198818 14 6 0 -0.875182 2.278248 -1.502750 15 1 0 -1.769759 2.257273 -2.094879 16 1 0 -0.973362 2.765563 -0.554419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 C 1.375424 2.111006 0.000000 4 H 2.117910 2.411289 1.074767 0.000000 5 C 2.407483 3.359229 1.392217 2.126270 0.000000 6 H 3.362537 4.213431 2.123857 2.416139 1.075537 7 H 2.738980 3.797334 2.137071 3.044856 1.072815 8 C 1.388437 2.127143 2.412218 3.368463 2.817285 9 H 2.141808 2.451109 3.377677 4.238551 3.883196 10 H 2.138277 3.053953 2.731144 3.792685 2.657436 11 H 3.393386 4.026811 2.874264 3.236619 2.441621 12 C 3.085179 3.904843 2.758597 3.444798 2.100390 13 H 3.923033 4.840338 3.456542 4.165228 2.409143 14 C 2.877947 3.569104 3.195504 4.010250 2.960463 15 H 3.565698 4.299206 3.996364 4.913864 3.605888 16 H 2.994709 3.375866 3.524333 4.172713 3.644470 6 7 8 9 10 6 H 0.000000 7 H 1.800749 0.000000 8 C 3.888599 2.676111 0.000000 9 H 4.950330 3.711395 1.073985 0.000000 10 H 3.698179 2.116400 1.071879 1.804082 0.000000 11 H 2.654515 3.070878 3.591349 4.349858 3.800249 12 C 2.600647 2.372915 2.923235 3.705297 2.925782 13 H 2.663527 2.384193 3.617101 4.419460 3.311673 14 C 3.753687 2.993209 2.246831 2.691726 2.446392 15 H 4.416312 3.325099 2.562515 2.797436 2.455689 16 H 4.424627 3.866047 2.547846 2.704181 3.104624 11 12 13 14 15 11 H 0.000000 12 C 1.072731 0.000000 13 H 1.798785 1.076330 0.000000 14 C 2.126771 1.400052 2.125413 0.000000 15 H 3.037308 2.148072 2.438727 1.072997 0.000000 16 H 2.442048 2.146702 3.030852 1.070723 1.807104 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 1.273718 0.733908 -0.297668 2 1 0 1.810854 1.260865 -1.064169 3 6 0 1.328628 -0.640348 -0.283660 4 1 0 1.897918 -1.148735 -1.040347 5 6 0 0.443001 -1.383088 0.492401 6 1 0 0.445706 -2.453098 0.383536 7 1 0 0.192471 -1.047300 1.480031 8 6 0 0.370749 1.433270 0.491823 9 1 0 0.250194 2.493347 0.368752 10 1 0 0.110232 1.067448 1.465080 11 1 0 -1.334201 -1.251343 -1.176645 12 6 0 -1.427016 -0.755971 -0.229680 13 1 0 -1.965477 -1.328118 0.505979 14 6 0 -1.601615 0.633150 -0.227787 15 1 0 -2.169479 1.101609 0.552854 16 1 0 -1.563006 1.179790 -1.147647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4572987 3.6298403 2.3599599 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 227.3080437896 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) = -231.602583975 A.U. after 15 cycles Convg = 0.2967D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002749749 -0.001534019 0.001083579 2 1 -0.000680253 0.000284328 0.000344123 3 6 -0.001077504 0.001883717 -0.000025782 4 1 -0.000716609 -0.000249969 0.000514174 5 6 -0.007273149 0.010743033 0.000539971 6 1 -0.000765796 0.001735604 -0.000934688 7 1 -0.000310632 0.000016646 -0.000022463 8 6 0.001672017 0.018870696 -0.006163219 9 1 0.000627359 -0.002115086 0.001275706 10 1 -0.000068843 0.000122716 0.000126074 11 1 0.000182219 -0.000447008 -0.000014192 12 6 0.007502632 -0.002312746 -0.005905023 13 1 0.000095671 0.000493554 0.000387959 14 6 0.002122247 -0.027415035 0.009812849 15 1 0.000382390 -0.000564874 -0.001271484 16 1 0.001058000 0.000488442 0.000252417 ------------------------------------------------------------------- Cartesian Forces: Max 0.027415035 RMS 0.005676919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009845500 RMS 0.003908652 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10043 0.00223 0.02050 0.02082 0.02110 Eigenvalues --- 0.02170 0.02193 0.02337 0.02385 0.02465 Eigenvalues --- 0.02534 0.02571 0.02725 0.03287 0.05625 Eigenvalues --- 0.12294 0.12853 0.14722 0.15385 0.15599 Eigenvalues --- 0.15770 0.15853 0.16000 0.16002 0.16134 Eigenvalues --- 0.18099 0.19471 0.24131 0.34345 0.34845 Eigenvalues --- 0.35442 0.35590 0.36661 0.36683 0.36816 Eigenvalues --- 0.36896 0.37089 0.40946 0.44695 0.47715 Eigenvalues --- 0.48456 0.518301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00095 0.10079 -0.07732 -0.00101 -0.07785 R6 R7 R8 R9 R10 1 -0.03524 -0.02821 0.12553 0.40991 0.10521 R11 R12 R13 R14 R15 1 0.27710 0.21738 -0.03209 -0.03048 0.37029 R16 R17 R18 R19 R20 1 0.10020 0.12461 0.22845 0.20599 -0.00879 R21 R22 R23 R24 A1 1 -0.00832 -0.13096 -0.01115 -0.01163 -0.03569 A2 A3 A4 A5 A6 1 -0.04315 0.08493 -0.03308 0.08100 -0.04028 A7 A8 A9 A10 A11 1 0.07888 0.06597 0.02771 0.06079 0.05690 A12 A13 A14 A15 A16 1 0.01013 0.02318 0.05315 0.05882 0.05061 A17 A18 D1 D2 D3 1 0.04179 0.00544 -0.00173 -0.03115 0.02814 D4 D5 D6 D7 D8 1 -0.00128 0.13349 -0.18472 0.10258 -0.21562 D9 D10 D11 D12 D13 1 -0.11053 0.21616 -0.14063 0.18606 0.23130 D14 D15 D16 1 -0.01198 0.01300 -0.23027 RFO step: Lambda0=1.689749308D-03 Lambda=-4.93025398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.04369361 RMS(Int)= 0.00112263 Iteration 2 RMS(Cart)= 0.00131196 RMS(Int)= 0.00032817 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00032817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00033 0.00000 0.00002 0.00002 2.02981 R2 2.59917 0.00020 0.00000 0.00439 0.00427 2.60345 R3 2.62377 -0.00484 0.00000 -0.00001 -0.00006 2.62371 R4 2.03102 -0.00035 0.00000 -0.00017 -0.00017 2.03085 R5 2.63091 0.00326 0.00000 -0.00594 -0.00601 2.62490 R6 2.03247 0.00551 0.00000 -0.00032 -0.00052 2.03195 R7 2.02733 -0.00008 0.00000 -0.00221 -0.00226 2.02506 R8 4.61400 0.00130 0.00000 0.07731 0.07730 4.69129 R9 3.96916 -0.00985 0.00000 0.10830 0.10792 4.07708 R10 4.55262 0.00383 0.00000 0.10502 0.10505 4.65767 R11 4.91451 -0.00896 0.00000 0.09188 0.09221 5.00672 R12 4.48416 0.00067 0.00000 0.08541 0.08552 4.56968 R13 2.02954 -0.00258 0.00000 -0.00020 -0.00034 2.02919 R14 2.02556 0.00020 0.00000 -0.00059 -0.00056 2.02499 R15 4.24590 -0.00696 0.00000 -0.08518 -0.08529 4.16060 R16 4.84245 -0.00981 0.00000 -0.10860 -0.10862 4.73383 R17 4.81473 -0.00774 0.00000 -0.07331 -0.07329 4.74144 R18 5.08662 0.00428 0.00000 -0.05072 -0.05049 5.03614 R19 4.62301 -0.00088 0.00000 -0.01100 -0.01107 4.61194 R20 2.02717 -0.00075 0.00000 -0.00233 -0.00232 2.02484 R21 2.03397 -0.00226 0.00000 -0.00331 -0.00333 2.03064 R22 2.64572 -0.00018 0.00000 -0.00554 -0.00543 2.64029 R23 2.02767 0.00515 0.00000 0.00404 0.00406 2.03173 R24 2.02337 0.00402 0.00000 0.00306 0.00305 2.02642 A1 2.06858 0.00140 0.00000 0.00035 0.00046 2.06905 A2 2.07588 0.00052 0.00000 -0.00321 -0.00307 2.07280 A3 2.12169 -0.00186 0.00000 0.00396 0.00368 2.12537 A4 2.07898 -0.00171 0.00000 -0.00408 -0.00403 2.07495 A5 2.10985 0.00317 0.00000 0.01130 0.01089 2.12073 A6 2.06809 -0.00116 0.00000 -0.00199 -0.00193 2.06616 A7 2.06318 -0.00252 0.00000 0.01235 0.01196 2.07514 A8 2.08833 0.00024 0.00000 0.00979 0.00926 2.09758 A9 1.98795 0.00019 0.00000 0.00880 0.00815 1.99609 A10 2.10021 -0.00041 0.00000 -0.00338 -0.00327 2.09693 A11 2.09723 0.00018 0.00000 0.00320 0.00316 2.10039 A12 1.99724 0.00034 0.00000 0.00062 0.00059 1.99784 A13 1.98359 -0.00092 0.00000 0.01088 0.00980 1.99339 A14 2.06027 0.00094 0.00000 0.01570 0.01478 2.07505 A15 2.05343 0.00269 0.00000 0.01850 0.01761 2.07103 A16 2.09458 -0.00539 0.00000 -0.01265 -0.01323 2.08136 A17 2.09542 -0.00373 0.00000 -0.01018 -0.01073 2.08469 A18 2.00558 0.00326 0.00000 -0.00112 -0.00176 2.00382 D1 -0.00837 0.00203 0.00000 0.00430 0.00431 -0.00407 D2 -2.90210 0.00081 0.00000 -0.01962 -0.01949 -2.92159 D3 2.93382 0.00241 0.00000 0.01028 0.01022 2.94404 D4 0.04009 0.00118 0.00000 -0.01363 -0.01357 0.02652 D5 -0.05342 0.00132 0.00000 -0.00785 -0.00773 -0.06115 D6 -2.73116 0.00095 0.00000 -0.00907 -0.00907 -2.74023 D7 -2.99480 0.00085 0.00000 -0.01426 -0.01405 -3.00885 D8 0.61064 0.00048 0.00000 -0.01548 -0.01539 0.59525 D9 3.01739 0.00499 0.00000 0.00322 0.00282 3.02021 D10 -0.70785 0.00119 0.00000 0.06305 0.06323 -0.64462 D11 0.12215 0.00385 0.00000 -0.02024 -0.02055 0.10160 D12 2.68009 0.00005 0.00000 0.03959 0.03986 2.71995 D13 2.59899 -0.00538 0.00000 -0.00426 -0.00389 2.59510 D14 -0.08313 0.00829 0.00000 0.05524 0.05535 -0.02778 D15 0.11366 -0.00924 0.00000 -0.07822 -0.07836 0.03530 D16 -2.56846 0.00443 0.00000 -0.01872 -0.01912 -2.58758 Item Value Threshold Converged? Maximum Force 0.009846 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.108685 0.001800 NO RMS Displacement 0.043873 0.001200 NO Predicted change in Energy=-1.579437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003449 0.025307 -0.004038 2 1 0 0.011290 0.047055 1.069768 3 6 0 1.197494 0.026845 -0.679130 4 1 0 2.110928 0.053508 -0.113569 5 6 0 1.260948 0.258682 -2.047211 6 1 0 2.224753 0.362812 -2.512425 7 1 0 0.496532 -0.122538 -2.694285 8 6 0 -1.211016 0.223981 -0.659770 9 1 0 -2.117899 0.339487 -0.096497 10 1 0 -1.351654 -0.140764 -1.657500 11 1 0 1.219912 2.713199 -1.677625 12 6 0 0.380428 2.226494 -2.132047 13 1 0 0.385805 2.250022 -3.206345 14 6 0 -0.848577 2.239794 -1.467605 15 1 0 -1.756868 2.239977 -2.042881 16 1 0 -0.923793 2.711908 -0.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074127 0.000000 3 C 1.377685 2.113323 0.000000 4 H 2.117400 2.410148 1.074678 0.000000 5 C 2.414067 3.364816 1.389036 2.122153 0.000000 6 H 3.372062 4.222705 2.128170 2.421392 1.075262 7 H 2.740305 3.798989 2.138811 3.049158 1.071618 8 C 1.388407 2.125238 2.416643 3.370862 2.834926 9 H 2.139663 2.445227 3.380686 4.238521 3.902361 10 H 2.139901 3.054650 2.735591 3.796175 2.671539 11 H 3.394447 4.014631 2.866006 3.211563 2.482525 12 C 3.085613 3.890737 2.759895 3.433767 2.157498 13 H 3.918628 4.824777 3.462394 4.167252 2.464732 14 C 2.785717 3.462042 3.115324 3.920706 2.951414 15 H 3.483694 4.198080 3.935229 4.843836 3.610092 16 H 2.884192 3.234861 3.426193 4.053639 3.627865 6 7 8 9 10 6 H 0.000000 7 H 1.804269 0.000000 8 C 3.905909 2.678629 0.000000 9 H 4.969495 3.714461 1.073803 0.000000 10 H 3.711493 2.119209 1.071580 1.804024 0.000000 11 H 2.689036 3.098110 3.625141 4.390382 3.841675 12 C 2.649440 2.418169 2.951331 3.734420 2.971399 13 H 2.724852 2.429714 3.624876 4.426040 3.336696 14 C 3.749677 2.982395 2.201695 2.665010 2.440534 15 H 4.426910 3.329207 2.505033 2.744197 2.445536 16 H 4.410259 3.851288 2.509062 2.687635 3.105281 11 12 13 14 15 11 H 0.000000 12 C 1.071502 0.000000 13 H 1.802014 1.074569 0.000000 14 C 2.132339 1.397181 2.132375 0.000000 15 H 3.036210 2.139198 2.438195 1.075144 0.000000 16 H 2.442155 2.138929 3.034945 1.072335 1.809257 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 1.263637 0.697310 -0.314212 2 1 0 1.788927 1.210981 -1.097768 3 6 0 1.278484 -0.680264 -0.304815 4 1 0 1.810290 -1.199016 -1.081352 5 6 0 0.422488 -1.409947 0.510202 6 1 0 0.389146 -2.479362 0.403302 7 1 0 0.182105 -1.056111 1.492741 8 6 0 0.416498 1.424973 0.510735 9 1 0 0.337250 2.489859 0.397638 10 1 0 0.171076 1.063067 1.489038 11 1 0 -1.400051 -1.226865 -1.165437 12 6 0 -1.480201 -0.711647 -0.229358 13 1 0 -2.036612 -1.243713 0.520316 14 6 0 -1.520743 0.684946 -0.228802 15 1 0 -2.077733 1.194078 0.537019 16 1 0 -1.445371 1.214858 -1.158003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869092 3.6958137 2.3901589 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 227.6033463561 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) = -231.603259491 A.U. after 12 cycles Convg = 0.9942D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002733464 -0.005582042 0.000405596 2 1 -0.000312382 0.000608909 0.000304745 3 6 0.000267699 -0.002027726 -0.000987797 4 1 -0.000541852 0.000293884 0.000503206 5 6 -0.006247980 0.013204791 0.003805977 6 1 -0.000727028 0.000973322 -0.000335959 7 1 -0.000714670 0.000712291 -0.000397890 8 6 0.007662159 0.017774775 -0.004578287 9 1 0.000416985 -0.000866634 0.001103386 10 1 0.000144823 0.000273133 -0.000366021 11 1 0.000361476 -0.000489573 0.000334242 12 6 0.004104784 -0.009198010 -0.002578567 13 1 -0.000459753 0.000055266 -0.000252122 14 6 -0.002295772 -0.015669529 0.003905020 15 1 0.000903270 0.000284150 -0.000076689 16 1 0.000171704 -0.000347005 -0.000788842 ------------------------------------------------------------------- Cartesian Forces: Max 0.017774775 RMS 0.004677913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005585680 RMS 0.002357902 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.06865 0.00474 0.02019 0.02051 0.02082 Eigenvalues --- 0.02161 0.02178 0.02329 0.02379 0.02485 Eigenvalues --- 0.02528 0.02583 0.02661 0.03066 0.07199 Eigenvalues --- 0.11932 0.14380 0.14961 0.15403 0.15643 Eigenvalues --- 0.15822 0.15870 0.16000 0.16004 0.16153 Eigenvalues --- 0.19550 0.22327 0.24541 0.34328 0.34747 Eigenvalues --- 0.35477 0.35746 0.36661 0.36684 0.36816 Eigenvalues --- 0.36896 0.38205 0.42189 0.44754 0.47749 Eigenvalues --- 0.49128 0.519071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00002 0.09924 -0.10953 -0.00130 -0.10224 R6 R7 R8 R9 R10 1 -0.02655 -0.01087 0.12523 0.44602 0.11535 R11 R12 R13 R14 R15 1 0.26735 0.09772 -0.02420 -0.01579 0.42314 R16 R17 R18 R19 R20 1 0.13906 0.15093 0.22822 0.10028 -0.00490 R21 R22 R23 R24 A1 1 -0.00480 -0.15678 -0.01506 -0.01468 -0.02212 A2 A3 A4 A5 A6 1 -0.02966 0.04915 -0.02555 0.04645 -0.02127 A7 A8 A9 A10 A11 1 0.06600 0.04740 0.01941 0.04100 0.04530 A12 A13 A14 A15 A16 1 0.01305 0.02899 0.05604 0.05656 0.06446 A17 A18 D1 D2 D3 1 0.05736 0.02002 -0.00118 0.00374 -0.02048 D4 D5 D6 D7 D8 1 -0.01556 0.09145 -0.15792 0.10995 -0.13941 D9 D10 D11 D12 D13 1 -0.12638 0.16052 -0.12089 0.16601 0.28903 D14 D15 D16 1 -0.01737 0.01985 -0.28655 RFO step: Lambda0=1.856120344D-03 Lambda=-1.34765967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03613323 RMS(Int)= 0.00102782 Iteration 2 RMS(Cart)= 0.00120880 RMS(Int)= 0.00048615 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00048615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02981 0.00031 0.00000 0.00056 0.00056 2.03037 R2 2.60345 -0.00247 0.00000 0.01389 0.01385 2.61730 R3 2.62371 -0.00404 0.00000 -0.02400 -0.02402 2.59969 R4 2.03085 -0.00019 0.00000 -0.00059 -0.00059 2.03026 R5 2.62490 -0.00030 0.00000 -0.02339 -0.02340 2.60150 R6 2.03195 0.00288 0.00000 -0.00138 -0.00144 2.03052 R7 2.02506 0.00277 0.00000 0.00306 0.00313 2.02820 R8 4.69129 -0.00007 0.00000 0.03735 0.03742 4.72871 R9 4.07708 -0.00424 0.00000 0.12724 0.12723 4.20431 R10 4.65767 0.00117 0.00000 0.06404 0.06401 4.72168 R11 5.00672 -0.00533 0.00000 0.09071 0.09079 5.09751 R12 4.56968 -0.00504 0.00000 -0.02868 -0.02885 4.54082 R13 2.02919 0.00123 0.00000 0.00109 0.00107 2.03026 R14 2.02499 0.00264 0.00000 0.00233 0.00226 2.02725 R15 4.16060 -0.00394 0.00000 0.01203 0.01200 4.17260 R16 4.73383 -0.00186 0.00000 -0.04385 -0.04386 4.68997 R17 4.74144 -0.00188 0.00000 -0.02715 -0.02726 4.71418 R18 5.03614 -0.00183 0.00000 0.03174 0.03178 5.06792 R19 4.61194 -0.00559 0.00000 -0.06914 -0.06895 4.54299 R20 2.02484 0.00024 0.00000 0.00176 0.00173 2.02658 R21 2.03064 -0.00032 0.00000 0.00099 0.00101 2.03165 R22 2.64029 -0.00105 0.00000 -0.03038 -0.03034 2.60995 R23 2.03173 0.00017 0.00000 -0.00156 -0.00155 2.03017 R24 2.02642 0.00004 0.00000 -0.00135 -0.00130 2.02512 A1 2.06905 0.00211 0.00000 0.00251 0.00243 2.07148 A2 2.07280 0.00163 0.00000 -0.00331 -0.00341 2.06939 A3 2.12537 -0.00404 0.00000 -0.00415 -0.00437 2.12100 A4 2.07495 0.00043 0.00000 -0.00523 -0.00522 2.06973 A5 2.12073 -0.00242 0.00000 0.00057 0.00050 2.12123 A6 2.06616 0.00181 0.00000 0.00335 0.00340 2.06957 A7 2.07514 -0.00144 0.00000 0.01429 0.01371 2.08885 A8 2.09758 -0.00130 0.00000 0.00768 0.00697 2.10456 A9 1.99609 0.00004 0.00000 0.00739 0.00669 2.00278 A10 2.09693 -0.00260 0.00000 -0.01258 -0.01261 2.08433 A11 2.10039 -0.00102 0.00000 0.00284 0.00286 2.10326 A12 1.99784 0.00100 0.00000 0.00371 0.00366 2.00150 A13 1.99339 0.00021 0.00000 0.02251 0.02043 2.01382 A14 2.07505 0.00028 0.00000 0.01827 0.01645 2.09150 A15 2.07103 0.00013 0.00000 0.01656 0.01466 2.08569 A16 2.08136 -0.00167 0.00000 0.00253 0.00238 2.08373 A17 2.08469 -0.00082 0.00000 0.00402 0.00380 2.08849 A18 2.00382 0.00083 0.00000 0.00884 0.00868 2.01250 D1 -0.00407 0.00060 0.00000 0.00294 0.00289 -0.00118 D2 -2.92159 0.00128 0.00000 0.00927 0.00919 -2.91240 D3 2.94404 -0.00099 0.00000 -0.02706 -0.02720 2.91684 D4 0.02652 -0.00030 0.00000 -0.02073 -0.02090 0.00562 D5 -0.06115 -0.00284 0.00000 -0.04286 -0.04282 -0.10397 D6 -2.74023 0.00338 0.00000 -0.02885 -0.02900 -2.76923 D7 -3.00885 -0.00130 0.00000 -0.01342 -0.01340 -3.02225 D8 0.59525 0.00492 0.00000 0.00059 0.00043 0.59568 D9 3.02021 0.00225 0.00000 -0.01188 -0.01207 3.00815 D10 -0.64462 -0.00347 0.00000 0.05246 0.05245 -0.59217 D11 0.10160 0.00310 0.00000 -0.00452 -0.00470 0.09690 D12 2.71995 -0.00262 0.00000 0.05982 0.05982 2.77977 D13 2.59510 -0.00115 0.00000 0.06750 0.06794 2.66304 D14 -0.02778 0.00213 0.00000 0.03231 0.03276 0.00498 D15 0.03530 -0.00237 0.00000 -0.04501 -0.04539 -0.01009 D16 -2.58758 0.00090 0.00000 -0.08021 -0.08057 -2.66815 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.092032 0.001800 NO RMS Displacement 0.035788 0.001200 NO Predicted change in Energy= 2.459802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008320 -0.002913 0.000837 2 1 0 -0.002688 0.011964 1.075143 3 6 0 1.203142 -0.001121 -0.670450 4 1 0 2.109950 0.016212 -0.094549 5 6 0 1.276838 0.247496 -2.022461 6 1 0 2.237020 0.363854 -2.490506 7 1 0 0.492258 -0.074193 -2.680390 8 6 0 -1.193984 0.237265 -0.654191 9 1 0 -2.100107 0.337534 -0.085725 10 1 0 -1.333853 -0.092063 -1.665540 11 1 0 1.213832 2.729996 -1.714456 12 6 0 0.354790 2.267602 -2.159783 13 1 0 0.356924 2.229531 -3.234209 14 6 0 -0.848058 2.255158 -1.481176 15 1 0 -1.766608 2.216989 -2.037033 16 1 0 -0.916303 2.712457 -0.514406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074424 0.000000 3 C 1.385017 2.121626 0.000000 4 H 2.120503 2.414837 1.074366 0.000000 5 C 2.409994 3.359734 1.376653 2.112916 0.000000 6 H 3.373850 4.225397 2.124785 2.424379 1.074503 7 H 2.728487 3.788988 2.133203 3.051504 1.073275 8 C 1.375698 2.111999 2.409005 3.358279 2.824398 9 H 2.121077 2.419251 3.371653 4.222310 3.893945 10 H 2.131149 3.048634 2.726687 3.786755 2.656765 11 H 3.450315 4.080377 2.923878 3.285080 2.502327 12 C 3.155213 3.959854 2.843399 3.523427 2.224827 13 H 3.947497 4.859778 3.502107 4.222481 2.498607 14 C 2.828499 3.504474 3.155233 3.960483 2.973025 15 H 3.488904 4.202284 3.950567 4.862547 3.625145 16 H 2.909148 3.264049 3.446723 4.074828 3.627689 6 7 8 9 10 6 H 0.000000 7 H 1.808904 0.000000 8 C 3.893567 2.654412 0.000000 9 H 4.959268 3.690822 1.074368 0.000000 10 H 3.693178 2.089240 1.072776 1.807626 0.000000 11 H 2.692173 3.052404 3.624286 4.399867 3.802250 12 C 2.697485 2.402900 2.964418 3.748786 2.943435 13 H 2.751110 2.373221 3.609839 4.419231 3.272499 14 C 3.756792 2.942862 2.208045 2.681827 2.404045 15 H 4.434950 3.281143 2.481826 2.729684 2.378445 16 H 4.400495 3.800125 2.494639 2.688014 3.060194 11 12 13 14 15 11 H 0.000000 12 C 1.072417 0.000000 13 H 1.815049 1.075101 0.000000 14 C 2.128680 1.381124 2.127383 0.000000 15 H 3.041423 2.125549 2.437781 1.074322 0.000000 16 H 2.444975 2.126227 3.041653 1.071646 1.812981 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 1.286571 0.708324 -0.294281 2 1 0 1.815718 1.232852 -1.068401 3 6 0 1.309188 -0.676508 -0.294406 4 1 0 1.854724 -1.181669 -1.069949 5 6 0 0.450343 -1.410774 0.491986 6 1 0 0.407118 -2.478478 0.379305 7 1 0 0.147103 -1.047968 1.455488 8 6 0 0.409129 1.413320 0.496682 9 1 0 0.343069 2.480364 0.390296 10 1 0 0.126819 1.041162 1.462418 11 1 0 -1.428822 -1.240106 -1.151563 12 6 0 -1.533279 -0.705670 -0.227688 13 1 0 -2.041343 -1.236677 0.557007 14 6 0 -1.541005 0.675431 -0.229928 15 1 0 -2.063061 1.200991 0.548154 16 1 0 -1.447010 1.204795 -1.156947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448437 3.5923532 2.3430999 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 227.1003073234 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) = -231.602960434 A.U. after 12 cycles Convg = 0.6223D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007843371 0.000224323 0.001265016 2 1 0.000533145 0.000095144 0.000063193 3 6 0.005586210 0.001934010 -0.006993333 4 1 -0.000044208 0.000030847 0.000344146 5 6 -0.002458863 0.000424647 0.002578154 6 1 -0.000380512 0.000515380 -0.000187615 7 1 0.001353651 0.001071113 0.000890778 8 6 0.002455690 -0.000038679 0.000036869 9 1 -0.000288820 0.001005663 -0.000555805 10 1 0.000042602 0.001393414 0.000941683 11 1 -0.000780899 -0.000759136 -0.000727315 12 6 -0.000353195 -0.002774331 0.001441764 13 1 0.000505275 -0.000261616 0.001069261 14 6 0.001973457 -0.001899572 -0.000438050 15 1 0.000060567 -0.000324257 0.000635982 16 1 -0.000360730 -0.000636950 -0.000364727 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843371 RMS 0.002024635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006046433 RMS 0.001221805 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.07153 0.00600 0.01989 0.02072 0.02087 Eigenvalues --- 0.02146 0.02173 0.02290 0.02366 0.02385 Eigenvalues --- 0.02443 0.02503 0.02610 0.03036 0.07089 Eigenvalues --- 0.12126 0.14404 0.14920 0.15481 0.15642 Eigenvalues --- 0.15814 0.15840 0.16000 0.16004 0.16166 Eigenvalues --- 0.19829 0.22537 0.24577 0.34486 0.35130 Eigenvalues --- 0.35593 0.35887 0.36661 0.36684 0.36818 Eigenvalues --- 0.36905 0.38402 0.42258 0.44783 0.47834 Eigenvalues --- 0.49115 0.520501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00053 0.14027 -0.12803 0.00033 -0.13320 R6 R7 R8 R9 R10 1 -0.02433 -0.02499 0.11585 0.43575 0.09873 R11 R12 R13 R14 R15 1 0.24455 0.07742 -0.02009 -0.02361 0.41679 R16 R17 R18 R19 R20 1 0.10814 0.12024 0.20475 0.06036 -0.01638 R21 R22 R23 R24 A1 1 -0.01306 -0.17473 -0.01597 -0.01730 -0.03360 A2 A3 A4 A5 A6 1 -0.02033 0.04826 -0.03106 0.04559 -0.01536 A7 A8 A9 A10 A11 1 0.06299 0.04862 0.00941 0.05851 0.05264 A12 A13 A14 A15 A16 1 0.00760 0.01073 0.05130 0.05438 0.06692 A17 A18 D1 D2 D3 1 0.05872 0.00840 0.00263 0.00911 -0.02959 D4 D5 D6 D7 D8 1 -0.02311 0.10304 -0.18105 0.13688 -0.14721 D9 D10 D11 D12 D13 1 -0.13197 0.17137 -0.12347 0.17987 0.29673 D14 D15 D16 1 -0.01341 0.01602 -0.29412 RFO step: Lambda0=8.484675627D-06 Lambda=-3.27448539D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01116998 RMS(Int)= 0.00006914 Iteration 2 RMS(Cart)= 0.00006308 RMS(Int)= 0.00003730 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00007 0.00000 0.00023 0.00023 2.03059 R2 2.61730 0.00605 0.00000 0.00957 0.00957 2.62687 R3 2.59969 -0.00249 0.00000 -0.00262 -0.00262 2.59707 R4 2.03026 0.00015 0.00000 0.00041 0.00041 2.03067 R5 2.60150 -0.00409 0.00000 -0.00463 -0.00463 2.59687 R6 2.03052 0.00004 0.00000 0.00064 0.00063 2.03114 R7 2.02820 -0.00190 0.00000 -0.00447 -0.00447 2.02373 R8 4.72871 -0.00110 0.00000 -0.02367 -0.02366 4.70505 R9 4.20431 -0.00121 0.00000 -0.02794 -0.02796 4.17636 R10 4.72168 -0.00142 0.00000 -0.03631 -0.03630 4.68538 R11 5.09751 -0.00040 0.00000 -0.03768 -0.03766 5.05985 R12 4.54082 0.00011 0.00000 -0.02370 -0.02371 4.51711 R13 2.03026 0.00029 0.00000 0.00125 0.00124 2.03150 R14 2.02725 -0.00123 0.00000 -0.00252 -0.00253 2.02473 R15 4.17260 -0.00093 0.00000 0.00410 0.00409 4.17669 R16 4.68997 -0.00095 0.00000 -0.00490 -0.00490 4.68507 R17 4.71418 -0.00106 0.00000 -0.01149 -0.01149 4.70270 R18 5.06792 -0.00041 0.00000 -0.00682 -0.00681 5.06111 R19 4.54299 -0.00022 0.00000 -0.02741 -0.02740 4.51559 R20 2.02658 -0.00075 0.00000 -0.00307 -0.00308 2.02350 R21 2.03165 -0.00041 0.00000 -0.00227 -0.00227 2.02937 R22 2.60995 -0.00228 0.00000 -0.00126 -0.00126 2.60869 R23 2.03017 0.00007 0.00000 -0.00070 -0.00071 2.02947 R24 2.02512 -0.00008 0.00000 -0.00120 -0.00120 2.02392 A1 2.07148 -0.00067 0.00000 -0.00490 -0.00491 2.06656 A2 2.06939 0.00033 0.00000 0.00197 0.00195 2.07134 A3 2.12100 0.00030 0.00000 0.00060 0.00057 2.12158 A4 2.06973 -0.00044 0.00000 -0.00212 -0.00212 2.06761 A5 2.12123 0.00031 0.00000 0.00047 0.00046 2.12170 A6 2.06957 0.00018 0.00000 0.00186 0.00187 2.07144 A7 2.08885 0.00024 0.00000 0.00228 0.00226 2.09111 A8 2.10456 0.00049 0.00000 0.00356 0.00353 2.10809 A9 2.00278 -0.00038 0.00000 -0.00064 -0.00068 2.00210 A10 2.08433 0.00079 0.00000 0.00763 0.00749 2.09181 A11 2.10326 0.00041 0.00000 0.00433 0.00419 2.10744 A12 2.00150 -0.00057 0.00000 0.00058 0.00042 2.00192 A13 2.01382 -0.00017 0.00000 -0.00260 -0.00260 2.01121 A14 2.09150 -0.00024 0.00000 0.00075 0.00076 2.09225 A15 2.08569 -0.00013 0.00000 0.00145 0.00145 2.08715 A16 2.08373 0.00008 0.00000 0.00347 0.00345 2.08718 A17 2.08849 -0.00005 0.00000 0.00333 0.00330 2.09179 A18 2.01250 -0.00032 0.00000 -0.00136 -0.00139 2.01111 D1 -0.00118 0.00007 0.00000 0.00369 0.00367 0.00249 D2 -2.91240 -0.00020 0.00000 0.00236 0.00235 -2.91005 D3 2.91684 -0.00007 0.00000 -0.00812 -0.00812 2.90872 D4 0.00562 -0.00034 0.00000 -0.00944 -0.00943 -0.00382 D5 -0.10397 0.00051 0.00000 0.00607 0.00609 -0.09789 D6 -2.76923 -0.00086 0.00000 -0.02388 -0.02393 -2.79316 D7 -3.02225 0.00077 0.00000 0.01871 0.01876 -3.00349 D8 0.59568 -0.00060 0.00000 -0.01124 -0.01126 0.58442 D9 3.00815 -0.00014 0.00000 0.00034 0.00032 3.00847 D10 -0.59217 0.00062 0.00000 0.01311 0.01311 -0.57906 D11 0.09690 -0.00033 0.00000 -0.00047 -0.00049 0.09641 D12 2.77977 0.00043 0.00000 0.01230 0.01230 2.79206 D13 2.66304 -0.00099 0.00000 0.00806 0.00808 2.67111 D14 0.00498 -0.00025 0.00000 -0.00407 -0.00407 0.00091 D15 -0.01009 0.00035 0.00000 0.00970 0.00970 -0.00039 D16 -2.66815 0.00109 0.00000 -0.00244 -0.00245 -2.67059 Item Value Threshold Converged? Maximum Force 0.006046 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.030566 0.001800 NO RMS Displacement 0.011157 0.001200 NO Predicted change in Energy=-1.609979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011109 -0.004657 0.000366 2 1 0 0.001659 0.016619 1.074624 3 6 0 1.203438 0.005789 -0.675721 4 1 0 2.110123 0.032387 -0.099576 5 6 0 1.272796 0.249502 -2.026362 6 1 0 2.230415 0.372900 -2.498601 7 1 0 0.488116 -0.069103 -2.681815 8 6 0 -1.198342 0.232661 -0.649932 9 1 0 -2.105427 0.344538 -0.083930 10 1 0 -1.339518 -0.081509 -1.664500 11 1 0 1.217886 2.717788 -1.704371 12 6 0 0.361186 2.258728 -2.153723 13 1 0 0.371241 2.222610 -3.226967 14 6 0 -0.845202 2.249274 -1.482746 15 1 0 -1.761893 2.206256 -2.040592 16 1 0 -0.920534 2.701984 -0.515045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074544 0.000000 3 C 1.390082 2.123228 0.000000 4 H 2.123908 2.413424 1.074582 0.000000 5 C 2.412599 3.359484 1.374205 2.112051 0.000000 6 H 3.378138 4.226372 2.124228 2.426054 1.074835 7 H 2.729006 3.788776 2.131128 3.051092 1.070911 8 C 1.374310 2.112053 2.412609 3.359902 2.828669 9 H 2.124902 2.426847 3.378395 4.227120 3.898007 10 H 2.131281 3.051423 2.729823 3.789721 2.657950 11 H 3.439224 4.061814 2.900564 3.253127 2.489805 12 C 3.146683 3.946965 2.823051 3.497842 2.210032 13 H 3.939871 4.848367 3.480762 4.195397 2.479396 14 C 2.824099 3.498866 3.143476 3.944831 2.963194 15 H 3.481220 4.196331 3.936765 4.846211 3.610876 16 H 2.901483 3.254024 3.436065 4.060079 3.620696 6 7 8 9 10 6 H 0.000000 7 H 1.806804 0.000000 8 C 3.897899 2.657772 0.000000 9 H 4.962959 3.694126 1.075024 0.000000 10 H 3.694135 2.091729 1.071439 1.807300 0.000000 11 H 2.674792 3.042158 3.622962 4.393467 3.791829 12 C 2.677555 2.390353 2.966220 3.745977 2.934014 13 H 2.721850 2.358558 3.614498 4.420375 3.267562 14 C 3.743281 2.930934 2.210207 2.678222 2.389546 15 H 4.416954 3.263582 2.479235 2.722598 2.356632 16 H 4.391765 3.789210 2.488560 2.673459 3.040498 11 12 13 14 15 11 H 0.000000 12 C 1.070789 0.000000 13 H 1.811162 1.073898 0.000000 14 C 2.127194 1.380460 2.126675 0.000000 15 H 3.042005 2.126738 2.440904 1.073948 0.000000 16 H 2.446954 2.127098 3.041874 1.071012 1.811333 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 -1.297214 -0.689697 -0.292575 2 1 0 -1.832081 -1.198374 -1.073478 3 6 0 -1.289504 0.700363 -0.293413 4 1 0 -1.820356 1.215021 -1.073189 5 6 0 -0.421934 1.415373 0.496854 6 1 0 -0.353482 2.482245 0.385634 7 1 0 -0.122240 1.045085 1.455979 8 6 0 -0.434478 -1.413267 0.495373 9 1 0 -0.374323 -2.480669 0.382629 10 1 0 -0.131128 -1.046625 1.455339 11 1 0 1.431775 1.218061 -1.153588 12 6 0 1.532806 0.684628 -0.230640 13 1 0 2.048612 1.212747 0.549289 14 6 0 1.526184 -0.695816 -0.229943 15 1 0 2.037224 -1.228130 0.550342 16 1 0 1.420831 -1.228869 -1.152885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4340107 3.6206035 2.3525623 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 227.3552401628 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) = -231.603156201 A.U. after 13 cycles Convg = 0.8936D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004023514 0.000854835 0.000092191 2 1 0.000189479 -0.000222441 -0.000012082 3 6 0.002140704 -0.000054060 -0.003608292 4 1 -0.000206614 -0.000121407 0.000184931 5 6 -0.000829174 0.001404368 0.002395873 6 1 -0.000479834 0.000244052 0.000092321 7 1 0.000140734 -0.000155681 0.000029944 8 6 0.002413110 0.001092218 -0.000005707 9 1 0.000481162 0.000176313 -0.000393420 10 1 -0.000036641 -0.000047311 0.000499885 11 1 0.000040255 -0.000037959 -0.000054642 12 6 -0.001803073 -0.001730112 0.001289389 13 1 0.000135987 -0.000033625 0.000089274 14 6 0.001873319 -0.001276850 -0.000625104 15 1 0.000049000 -0.000005917 0.000175294 16 1 -0.000084899 -0.000086423 -0.000149856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023514 RMS 0.001160835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002630329 RMS 0.000674846 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.06991 0.00477 0.01810 0.02054 0.02081 Eigenvalues --- 0.02131 0.02179 0.02213 0.02345 0.02383 Eigenvalues --- 0.02431 0.02551 0.02730 0.03267 0.07118 Eigenvalues --- 0.12195 0.14445 0.14950 0.15441 0.15649 Eigenvalues --- 0.15744 0.15835 0.16003 0.16005 0.16168 Eigenvalues --- 0.19962 0.22907 0.24670 0.34462 0.35150 Eigenvalues --- 0.35617 0.35783 0.36662 0.36684 0.36815 Eigenvalues --- 0.36908 0.38546 0.42376 0.44768 0.47843 Eigenvalues --- 0.48965 0.506861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00034 0.14244 -0.13734 -0.00019 -0.14156 R6 R7 R8 R9 R10 1 -0.02536 -0.02289 0.11777 0.43960 0.10251 R11 R12 R13 R14 R15 1 0.24099 0.07361 -0.02202 -0.02433 0.41548 R16 R17 R18 R19 R20 1 0.10554 0.12098 0.19933 0.06073 -0.01521 R21 R22 R23 R24 A1 1 -0.01263 -0.18491 -0.01584 -0.01737 -0.03236 A2 A3 A4 A5 A6 1 -0.01629 0.04358 -0.03118 0.04018 -0.01093 A7 A8 A9 A10 A11 1 0.06178 0.04464 0.00814 0.05344 0.04860 A12 A13 A14 A15 A16 1 0.00485 0.01050 0.05208 0.05662 0.06584 A17 A18 D1 D2 D3 1 0.05753 0.00690 -0.00021 0.01127 -0.02746 D4 D5 D6 D7 D8 1 -0.01598 0.10277 -0.17369 0.13217 -0.14430 D9 D10 D11 D12 D13 1 -0.13565 0.16165 -0.12159 0.17571 0.29984 D14 D15 D16 1 -0.01160 0.01280 -0.29864 RFO step: Lambda0=5.126231925D-09 Lambda=-1.14300523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00889155 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00004812 RMS(Int)= 0.00001702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00001 0.00000 0.00000 0.00000 2.03059 R2 2.62687 0.00167 0.00000 0.00560 0.00561 2.63248 R3 2.59707 -0.00250 0.00000 -0.00958 -0.00958 2.58749 R4 2.03067 -0.00008 0.00000 -0.00040 -0.00040 2.03026 R5 2.59687 -0.00257 0.00000 -0.00772 -0.00772 2.58915 R6 2.03114 -0.00017 0.00000 -0.00129 -0.00129 2.02986 R7 2.02373 0.00002 0.00000 -0.00015 -0.00015 2.02357 R8 4.70505 -0.00036 0.00000 -0.02448 -0.02448 4.68057 R9 4.17636 -0.00048 0.00000 -0.02193 -0.02191 4.15444 R10 4.68538 -0.00036 0.00000 -0.03343 -0.03343 4.65195 R11 5.05985 -0.00046 0.00000 -0.04005 -0.04006 5.01978 R12 4.51711 -0.00026 0.00000 -0.02372 -0.02370 4.49341 R13 2.03150 -0.00016 0.00000 -0.00182 -0.00182 2.02968 R14 2.02473 -0.00038 0.00000 -0.00211 -0.00211 2.02262 R15 4.17669 -0.00061 0.00000 0.01611 0.01609 4.19277 R16 4.68507 -0.00017 0.00000 0.00350 0.00351 4.68858 R17 4.70270 -0.00013 0.00000 0.00502 0.00503 4.70773 R18 5.06111 -0.00073 0.00000 0.01008 0.01009 5.07119 R19 4.51559 -0.00020 0.00000 -0.00091 -0.00093 4.51466 R20 2.02350 0.00016 0.00000 0.00023 0.00024 2.02373 R21 2.02937 0.00008 0.00000 -0.00019 -0.00019 2.02918 R22 2.60869 -0.00263 0.00000 -0.00906 -0.00907 2.59962 R23 2.02947 -0.00006 0.00000 -0.00074 -0.00075 2.02872 R24 2.02392 -0.00011 0.00000 -0.00102 -0.00103 2.02289 A1 2.06656 -0.00001 0.00000 -0.00034 -0.00035 2.06621 A2 2.07134 0.00042 0.00000 0.00493 0.00492 2.07626 A3 2.12158 -0.00039 0.00000 -0.00339 -0.00339 2.11819 A4 2.06761 -0.00008 0.00000 -0.00201 -0.00203 2.06558 A5 2.12170 -0.00046 0.00000 -0.00503 -0.00504 2.11665 A6 2.07144 0.00052 0.00000 0.00481 0.00478 2.07622 A7 2.09111 0.00003 0.00000 0.00237 0.00235 2.09347 A8 2.10809 -0.00015 0.00000 -0.00055 -0.00054 2.10755 A9 2.00210 -0.00004 0.00000 -0.00017 -0.00017 2.00193 A10 2.09181 -0.00022 0.00000 0.00134 0.00132 2.09314 A11 2.10744 -0.00002 0.00000 0.00136 0.00134 2.10879 A12 2.00192 0.00000 0.00000 0.00133 0.00131 2.00323 A13 2.01121 -0.00004 0.00000 -0.00010 -0.00011 2.01110 A14 2.09225 -0.00013 0.00000 0.00084 0.00083 2.09308 A15 2.08715 -0.00001 0.00000 0.00238 0.00237 2.08951 A16 2.08718 0.00004 0.00000 0.00340 0.00335 2.09054 A17 2.09179 0.00001 0.00000 0.00325 0.00321 2.09499 A18 2.01111 -0.00011 0.00000 0.00082 0.00076 2.01187 D1 0.00249 -0.00011 0.00000 -0.00497 -0.00494 -0.00245 D2 -2.91005 -0.00004 0.00000 0.00563 0.00563 -2.90442 D3 2.90872 0.00006 0.00000 0.00155 0.00157 2.91029 D4 -0.00382 0.00013 0.00000 0.01214 0.01214 0.00832 D5 -0.09789 -0.00022 0.00000 0.00395 0.00397 -0.09392 D6 -2.79316 0.00040 0.00000 -0.00676 -0.00675 -2.79991 D7 -3.00349 -0.00034 0.00000 -0.00189 -0.00188 -3.00538 D8 0.58442 0.00028 0.00000 -0.01260 -0.01260 0.57182 D9 3.00847 -0.00002 0.00000 -0.00987 -0.00987 2.99860 D10 -0.57906 -0.00044 0.00000 -0.00566 -0.00566 -0.58472 D11 0.09641 0.00012 0.00000 0.00162 0.00164 0.09805 D12 2.79206 -0.00029 0.00000 0.00583 0.00585 2.79792 D13 2.67111 -0.00031 0.00000 0.01488 0.01490 2.68601 D14 0.00091 -0.00014 0.00000 -0.00310 -0.00312 -0.00221 D15 -0.00039 0.00013 0.00000 0.00747 0.00749 0.00710 D16 -2.67059 0.00031 0.00000 -0.01051 -0.01053 -2.68113 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.025609 0.001800 NO RMS Displacement 0.008891 0.001200 NO Predicted change in Energy=-5.750517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012369 -0.004060 0.002142 2 1 0 0.002922 0.016223 1.076383 3 6 0 1.203475 0.003819 -0.677748 4 1 0 2.109918 0.032198 -0.101704 5 6 0 1.264414 0.254991 -2.023268 6 1 0 2.217163 0.386452 -2.501594 7 1 0 0.476006 -0.060756 -2.675490 8 6 0 -1.194287 0.229151 -0.648631 9 1 0 -2.102355 0.342342 -0.086313 10 1 0 -1.331185 -0.079120 -1.664418 11 1 0 1.220622 2.710207 -1.699579 12 6 0 0.362697 2.255875 -2.151691 13 1 0 0.379452 2.213021 -3.224502 14 6 0 -0.842129 2.252660 -1.487743 15 1 0 -1.758051 2.200749 -2.045336 16 1 0 -0.921460 2.702014 -0.519400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074542 0.000000 3 C 1.393050 2.125666 0.000000 4 H 2.125135 2.414037 1.074369 0.000000 5 C 2.408229 3.355027 1.370119 2.111142 0.000000 6 H 3.375204 4.223962 2.121412 2.428265 1.074155 7 H 2.722395 3.782365 2.127053 3.050030 1.070830 8 C 1.369242 2.110526 2.408503 3.354950 2.817003 9 H 2.120344 2.427016 3.375338 4.223703 3.885172 10 H 2.126577 3.049741 2.721195 3.780959 2.641502 11 H 3.432690 4.055405 2.892917 3.242805 2.476849 12 C 3.144356 3.945370 2.819783 3.492845 2.198437 13 H 3.934488 4.844100 3.470669 4.183583 2.461708 14 C 2.828612 3.505782 3.146089 3.945395 2.952117 15 H 3.478613 4.197417 3.932866 4.841642 3.594685 16 H 2.901946 3.257987 3.438122 4.060990 3.609375 6 7 8 9 10 6 H 0.000000 7 H 1.806063 0.000000 8 C 3.885384 2.642362 0.000000 9 H 4.949117 3.676176 1.074059 0.000000 10 H 3.675376 2.070879 1.070325 1.806309 0.000000 11 H 2.652576 3.030691 3.618275 4.387663 3.780648 12 C 2.656354 2.377811 2.964962 3.742176 2.925555 13 H 2.690006 2.341110 3.612133 4.416677 3.257921 14 C 3.724231 2.915496 2.218719 2.683559 2.389056 15 H 4.393424 3.240757 2.481091 2.722130 2.350556 16 H 4.375143 3.772868 2.491223 2.673973 3.035399 11 12 13 14 15 11 H 0.000000 12 C 1.070914 0.000000 13 H 1.811119 1.073797 0.000000 14 C 2.123479 1.375661 2.123714 0.000000 15 H 3.041642 2.124129 2.441209 1.073553 0.000000 16 H 2.445690 2.124258 3.041227 1.070468 1.810976 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 -1.308345 -0.670454 -0.293566 2 1 0 -1.853142 -1.167507 -1.075087 3 6 0 -1.278962 0.722279 -0.289287 4 1 0 -1.800405 1.245947 -1.069119 5 6 0 -0.394021 1.412656 0.496516 6 1 0 -0.297633 2.476945 0.387860 7 1 0 -0.098098 1.031810 1.452582 8 6 0 -0.461346 -1.403541 0.493835 9 1 0 -0.415014 -2.470777 0.382199 10 1 0 -0.147430 -1.038480 1.449754 11 1 0 1.440939 1.196655 -1.153043 12 6 0 1.539551 0.660918 -0.231024 13 1 0 2.056615 1.185706 0.550182 14 6 0 1.519230 -0.714593 -0.230999 15 1 0 2.014591 -1.255140 0.553185 16 1 0 1.402939 -1.248740 -1.151360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4579827 3.6236256 2.3590710 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 227.6956607488 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) = -231.603182027 A.U. after 12 cycles Convg = 0.3401D-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 -0.000767047 -0.000467638 0.000563455 2 1 0.000002651 -0.000107678 -0.000078681 3 6 0.000991800 0.000708904 -0.000271249 4 1 0.000086662 -0.000171435 -0.000027645 5 6 0.000581384 -0.000331866 -0.000337527 6 1 0.000089241 -0.000220745 -0.000134995 7 1 0.000340326 -0.000216117 -0.000107597 8 6 -0.000461648 0.000636333 0.000464565 9 1 -0.000221267 0.000196413 -0.000121936 10 1 -0.000291315 -0.000159602 -0.000118539 11 1 -0.000083719 0.000184009 -0.000193493 12 6 0.000018970 0.000124707 0.000102575 13 1 0.000046233 0.000261819 0.000011022 14 6 -0.000093782 -0.000635885 0.000076162 15 1 -0.000146905 0.000115430 0.000020811 16 1 -0.000091583 0.000083351 0.000153071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991800 RMS 0.000331666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001719787 RMS 0.000389640 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.07091 0.00356 0.01931 0.02052 0.02084 Eigenvalues --- 0.02131 0.02183 0.02199 0.02378 0.02422 Eigenvalues --- 0.02447 0.02550 0.02776 0.03210 0.07613 Eigenvalues --- 0.12237 0.14464 0.14949 0.15428 0.15643 Eigenvalues --- 0.15718 0.15830 0.16004 0.16005 0.16174 Eigenvalues --- 0.20034 0.23199 0.24702 0.34446 0.35179 Eigenvalues --- 0.35641 0.35832 0.36663 0.36685 0.36818 Eigenvalues --- 0.36911 0.38638 0.42453 0.44767 0.47870 Eigenvalues --- 0.48996 0.504281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00015 0.14667 -0.12773 0.00035 -0.13140 R6 R7 R8 R9 R10 1 -0.02560 -0.02327 0.09921 0.42488 0.07987 R11 R12 R13 R14 R15 1 0.22824 0.05222 -0.02078 -0.02088 0.42719 R16 R17 R18 R19 R20 1 0.10721 0.11857 0.22031 0.04568 -0.01578 R21 R22 R23 R24 A1 1 -0.01304 -0.17533 -0.01449 -0.01531 -0.03867 A2 A3 A4 A5 A6 1 -0.02305 0.05505 -0.03530 0.05084 -0.01786 A7 A8 A9 A10 A11 1 0.06308 0.04720 0.00515 0.05791 0.05007 A12 A13 A14 A15 A16 1 0.00184 0.00804 0.05213 0.05657 0.06519 A17 A18 D1 D2 D3 1 0.05636 0.00576 0.00204 0.01590 -0.03472 D4 D5 D6 D7 D8 1 -0.02086 0.10849 -0.18286 0.14736 -0.14398 D9 D10 D11 D12 D13 1 -0.14056 0.16180 -0.12437 0.17800 0.30436 D14 D15 D16 1 -0.01457 0.01818 -0.30075 RFO step: Lambda0=1.702063845D-07 Lambda=-4.94283253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00728771 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00008 0.00000 -0.00018 -0.00018 2.03041 R2 2.63248 0.00172 0.00000 0.00231 0.00230 2.63479 R3 2.58749 0.00062 0.00000 0.00234 0.00234 2.58983 R4 2.03026 0.00005 0.00000 0.00014 0.00014 2.03041 R5 2.58915 0.00040 0.00000 0.00124 0.00124 2.59039 R6 2.02986 -0.00033 0.00000 -0.00009 -0.00009 2.02977 R7 2.02357 -0.00020 0.00000 -0.00047 -0.00047 2.02311 R8 4.68057 -0.00014 0.00000 0.00391 0.00391 4.68448 R9 4.15444 0.00005 0.00000 0.00735 0.00735 4.16179 R10 4.65195 -0.00007 0.00000 0.00741 0.00741 4.65936 R11 5.01978 0.00075 0.00000 0.01391 0.01392 5.03370 R12 4.49341 0.00021 0.00000 0.00463 0.00463 4.49804 R13 2.02968 -0.00009 0.00000 0.00039 0.00039 2.03006 R14 2.02262 0.00020 0.00000 0.00049 0.00049 2.02311 R15 4.19277 -0.00023 0.00000 -0.00774 -0.00775 4.18503 R16 4.68858 -0.00026 0.00000 -0.00687 -0.00686 4.68172 R17 4.70773 -0.00030 0.00000 -0.00634 -0.00634 4.70139 R18 5.07119 0.00039 0.00000 -0.00646 -0.00645 5.06474 R19 4.51466 -0.00001 0.00000 -0.00721 -0.00722 4.50744 R20 2.02373 0.00000 0.00000 -0.00031 -0.00031 2.02342 R21 2.02918 0.00001 0.00000 -0.00025 -0.00025 2.02894 R22 2.59962 0.00056 0.00000 0.00125 0.00125 2.60087 R23 2.02872 0.00023 0.00000 0.00046 0.00046 2.02918 R24 2.02289 0.00032 0.00000 0.00062 0.00062 2.02351 A1 2.06621 -0.00045 0.00000 -0.00263 -0.00263 2.06358 A2 2.07626 -0.00037 0.00000 -0.00271 -0.00271 2.07355 A3 2.11819 0.00077 0.00000 0.00457 0.00457 2.12275 A4 2.06558 -0.00033 0.00000 -0.00163 -0.00163 2.06395 A5 2.11665 0.00072 0.00000 0.00511 0.00510 2.12175 A6 2.07622 -0.00036 0.00000 -0.00235 -0.00235 2.07387 A7 2.09347 0.00028 0.00000 0.00025 0.00025 2.09372 A8 2.10755 0.00014 0.00000 0.00085 0.00085 2.10840 A9 2.00193 -0.00030 0.00000 -0.00098 -0.00098 2.00095 A10 2.09314 0.00041 0.00000 0.00079 0.00079 2.09392 A11 2.10879 0.00010 0.00000 0.00040 0.00040 2.10918 A12 2.00323 -0.00035 0.00000 -0.00168 -0.00168 2.00155 A13 2.01110 -0.00011 0.00000 -0.00097 -0.00097 2.01013 A14 2.09308 -0.00007 0.00000 0.00005 0.00005 2.09313 A15 2.08951 -0.00004 0.00000 0.00016 0.00016 2.08968 A16 2.09054 -0.00003 0.00000 -0.00033 -0.00034 2.09020 A17 2.09499 -0.00011 0.00000 -0.00065 -0.00066 2.09434 A18 2.01187 -0.00005 0.00000 -0.00087 -0.00088 2.01099 D1 -0.00245 0.00007 0.00000 0.00188 0.00188 -0.00057 D2 -2.90442 0.00000 0.00000 -0.00316 -0.00315 -2.90758 D3 2.91029 -0.00017 0.00000 -0.00235 -0.00235 2.90795 D4 0.00832 -0.00023 0.00000 -0.00739 -0.00738 0.00094 D5 -0.09392 0.00033 0.00000 0.00272 0.00273 -0.09119 D6 -2.79991 0.00000 0.00000 0.00445 0.00446 -2.79545 D7 -3.00538 0.00057 0.00000 0.00696 0.00696 -2.99841 D8 0.57182 0.00025 0.00000 0.00869 0.00869 0.58051 D9 2.99860 -0.00029 0.00000 -0.00044 -0.00044 2.99815 D10 -0.58472 -0.00006 0.00000 -0.00036 -0.00035 -0.58508 D11 0.09805 -0.00036 0.00000 -0.00561 -0.00561 0.09244 D12 2.79792 -0.00013 0.00000 -0.00553 -0.00552 2.79239 D13 2.68601 -0.00057 0.00000 -0.00491 -0.00491 2.68110 D14 -0.00221 -0.00005 0.00000 -0.00005 -0.00005 -0.00226 D15 0.00710 0.00000 0.00000 -0.00281 -0.00281 0.00428 D16 -2.68113 0.00052 0.00000 0.00205 0.00204 -2.67908 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.025477 0.001800 NO RMS Displacement 0.007299 0.001200 NO Predicted change in Energy=-2.467048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013893 -0.006212 -0.000056 2 1 0 0.002989 0.011196 1.074117 3 6 0 1.203787 0.003971 -0.679128 4 1 0 2.108716 0.029340 -0.100428 5 6 0 1.272787 0.254619 -2.025028 6 1 0 2.228147 0.387175 -2.497705 7 1 0 0.489488 -0.062074 -2.682517 8 6 0 -1.198851 0.232669 -0.645826 9 1 0 -2.104478 0.349296 -0.079893 10 1 0 -1.342637 -0.075489 -1.660968 11 1 0 1.218249 2.712038 -1.703853 12 6 0 0.360549 2.255022 -2.153285 13 1 0 0.375410 2.212096 -3.225991 14 6 0 -0.843540 2.250423 -1.486640 15 1 0 -1.760593 2.199958 -2.042974 16 1 0 -0.921294 2.701739 -0.518718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074447 0.000000 3 C 1.394269 2.125050 0.000000 4 H 2.125278 2.411218 1.074446 0.000000 5 C 2.413315 3.358026 1.370777 2.110358 0.000000 6 H 3.379311 4.224996 2.122116 2.426777 1.074107 7 H 2.729855 3.788713 2.127946 3.049171 1.070581 8 C 1.370478 2.109899 2.413728 3.358393 2.830490 9 H 2.122099 2.426410 3.379785 4.225375 3.898516 10 H 2.128142 3.049412 2.730312 3.789210 2.661194 11 H 3.436565 4.060606 2.895496 3.249734 2.478919 12 C 3.144802 3.946989 2.819826 3.496279 2.202327 13 H 3.934349 4.844955 3.471100 4.187830 2.465627 14 C 2.826774 3.505456 3.144864 3.945961 2.958367 15 H 3.477307 4.197280 3.933190 4.843204 3.603618 16 H 2.902652 3.260436 3.437972 4.061729 3.615433 6 7 8 9 10 6 H 0.000000 7 H 1.805246 0.000000 8 C 3.898415 2.661855 0.000000 9 H 4.961742 3.697504 1.074263 0.000000 10 H 3.696577 2.097719 1.070583 1.805724 0.000000 11 H 2.656141 3.030606 3.620644 4.388656 3.785536 12 C 2.663719 2.380262 2.965480 3.742606 2.928225 13 H 2.700625 2.340989 3.612987 4.417895 3.260986 14 C 3.732185 2.924847 2.214620 2.680146 2.385236 15 H 4.404885 3.254023 2.477459 2.719723 2.344840 16 H 4.380933 3.782987 2.487870 2.669546 3.032368 11 12 13 14 15 11 H 0.000000 12 C 1.070748 0.000000 13 H 1.810311 1.073667 0.000000 14 C 2.123969 1.376324 2.124300 0.000000 15 H 3.041501 2.124722 2.441759 1.073797 0.000000 16 H 2.445873 2.124732 3.041466 1.070796 1.810957 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 -1.303415 -0.681120 -0.289680 2 1 0 -1.847393 -1.181313 -1.069635 3 6 0 -1.283969 0.713013 -0.288663 4 1 0 -1.813214 1.229662 -1.068026 5 6 0 -0.406573 1.417879 0.493879 6 1 0 -0.321294 2.482420 0.379046 7 1 0 -0.106740 1.046785 1.452280 8 6 0 -0.447507 -1.412314 0.491977 9 1 0 -0.392648 -2.478807 0.375250 10 1 0 -0.134357 -1.050751 1.449765 11 1 0 1.435365 1.207259 -1.151704 12 6 0 1.534942 0.671633 -0.229917 13 1 0 2.048650 1.199071 0.551540 14 6 0 1.522645 -0.704636 -0.230681 15 1 0 2.023395 -1.242557 0.552218 16 1 0 1.411495 -1.238497 -1.152225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4389520 3.6279535 2.3529108 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 227.5218213502 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) = -231.603198500 A.U. after 11 cycles Convg = 0.8102D-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 -0.000343731 0.000090577 -0.000056999 2 1 0.000097059 -0.000036205 0.000063219 3 6 0.000116926 0.000012425 -0.000310041 4 1 -0.000018854 -0.000022154 0.000113560 5 6 -0.000620374 -0.000107148 0.000644036 6 1 0.000142812 -0.000053229 -0.000019819 7 1 -0.000146190 -0.000255602 -0.000083685 8 6 0.000899283 0.000271783 -0.000362271 9 1 0.000028203 0.000088656 -0.000009024 10 1 0.000006295 -0.000218327 -0.000121904 11 1 0.000008588 0.000156006 -0.000036013 12 6 -0.000199174 0.000122961 0.000202406 13 1 -0.000039944 0.000178751 -0.000080382 14 6 0.000046594 -0.000367053 0.000053720 15 1 0.000042609 0.000110500 0.000056289 16 1 -0.000020103 0.000028060 -0.000053093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899283 RMS 0.000232919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646220 RMS 0.000248165 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.06741 -0.01412 0.02007 0.02069 0.02099 Eigenvalues --- 0.02141 0.02178 0.02293 0.02381 0.02398 Eigenvalues --- 0.02444 0.02555 0.02862 0.03123 0.10321 Eigenvalues --- 0.12299 0.14473 0.14947 0.15338 0.15637 Eigenvalues --- 0.15774 0.15833 0.16003 0.16009 0.16327 Eigenvalues --- 0.20106 0.24675 0.25219 0.34481 0.35174 Eigenvalues --- 0.35634 0.36171 0.36664 0.36697 0.36819 Eigenvalues --- 0.36911 0.39104 0.42521 0.44802 0.47951 Eigenvalues --- 0.49082 0.519671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00073 0.12624 -0.12576 0.00010 -0.12724 R6 R7 R8 R9 R10 1 -0.02327 -0.02079 0.11023 0.42358 0.08589 R11 R12 R13 R14 R15 1 0.20628 0.05963 -0.02021 -0.02098 0.43256 R16 R17 R18 R19 R20 1 0.11888 0.13082 0.21730 0.06578 -0.01464 R21 R22 R23 R24 A1 1 -0.01174 -0.16949 -0.01570 -0.01705 -0.02655 A2 A3 A4 A5 A6 1 -0.01648 0.03808 -0.02576 0.03398 -0.01232 A7 A8 A9 A10 A11 1 0.06002 0.04467 0.01102 0.05255 0.04724 A12 A13 A14 A15 A16 1 0.00857 0.01353 0.05258 0.05504 0.06353 A17 A18 D1 D2 D3 1 0.05642 0.00926 -0.00150 0.02048 -0.02837 D4 D5 D6 D7 D8 1 -0.00640 0.09790 -0.19043 0.12617 -0.16216 D9 D10 D11 D12 D13 1 -0.13634 0.16863 -0.11254 0.19243 0.31321 D14 D15 D16 1 -0.00748 0.01617 -0.30452 RFO step: Lambda0=8.711857665D-07 Lambda=-1.41335438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.03588384 RMS(Int)= 0.00059097 Iteration 2 RMS(Cart)= 0.00062351 RMS(Int)= 0.00011972 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00006 0.00000 0.00082 0.00082 2.03123 R2 2.63479 -0.00047 0.00000 -0.00970 -0.00967 2.62512 R3 2.58983 -0.00048 0.00000 -0.00051 -0.00048 2.58935 R4 2.03041 0.00004 0.00000 0.00080 0.00080 2.03121 R5 2.59039 -0.00043 0.00000 -0.00980 -0.00979 2.58060 R6 2.02977 0.00033 0.00000 0.00347 0.00340 2.03317 R7 2.02311 0.00017 0.00000 0.00059 0.00064 2.02375 R8 4.68448 0.00024 0.00000 0.06373 0.06392 4.74840 R9 4.16179 0.00001 0.00000 0.09430 0.09396 4.25575 R10 4.65936 0.00031 0.00000 0.09376 0.09386 4.75322 R11 5.03370 -0.00034 0.00000 0.10113 0.10124 5.13494 R12 4.49804 0.00017 0.00000 0.06748 0.06734 4.56538 R13 2.03006 0.00030 0.00000 0.00375 0.00379 2.03385 R14 2.02311 0.00014 0.00000 0.00016 0.00010 2.02321 R15 4.18503 -0.00013 0.00000 -0.08782 -0.08785 4.09718 R16 4.68172 0.00013 0.00000 -0.08360 -0.08353 4.59819 R17 4.70139 0.00010 0.00000 -0.07111 -0.07113 4.63027 R18 5.06474 -0.00054 0.00000 -0.14145 -0.14151 4.92323 R19 4.50744 0.00011 0.00000 -0.05412 -0.05398 4.45347 R20 2.02342 -0.00005 0.00000 -0.00148 -0.00156 2.02186 R21 2.02894 -0.00007 0.00000 -0.00101 -0.00105 2.02788 R22 2.60087 -0.00040 0.00000 -0.00337 -0.00341 2.59747 R23 2.02918 -0.00013 0.00000 -0.00040 -0.00044 2.02875 R24 2.02351 -0.00008 0.00000 -0.00013 -0.00012 2.02339 A1 2.06358 0.00024 0.00000 0.00529 0.00524 2.06882 A2 2.07355 0.00042 0.00000 0.00968 0.00957 2.08312 A3 2.12275 -0.00065 0.00000 -0.01855 -0.01855 2.10420 A4 2.06395 0.00023 0.00000 0.00904 0.00874 2.07269 A5 2.12175 -0.00063 0.00000 -0.01212 -0.01235 2.10940 A6 2.07387 0.00041 0.00000 0.01180 0.01155 2.08542 A7 2.09372 -0.00021 0.00000 -0.00194 -0.00192 2.09180 A8 2.10840 -0.00005 0.00000 0.00156 0.00146 2.10986 A9 2.00095 0.00012 0.00000 0.00703 0.00697 2.00793 A10 2.09392 -0.00022 0.00000 -0.00273 -0.00277 2.09116 A11 2.10918 -0.00004 0.00000 0.00061 0.00067 2.10985 A12 2.00155 0.00011 0.00000 0.00192 0.00193 2.00348 A13 2.01013 -0.00009 0.00000 0.00225 0.00199 2.01212 A14 2.09313 0.00009 0.00000 0.00649 0.00638 2.09951 A15 2.08968 0.00007 0.00000 0.00599 0.00582 2.09550 A16 2.09020 0.00008 0.00000 0.00062 0.00065 2.09085 A17 2.09434 0.00002 0.00000 -0.00158 -0.00161 2.09273 A18 2.01099 -0.00008 0.00000 -0.00247 -0.00249 2.00851 D1 -0.00057 0.00000 0.00000 0.01206 0.01195 0.01138 D2 -2.90758 -0.00010 0.00000 -0.03222 -0.03234 -2.93991 D3 2.90795 0.00014 0.00000 -0.00420 -0.00431 2.90363 D4 0.00094 0.00003 0.00000 -0.04848 -0.04860 -0.04766 D5 -0.09119 -0.00023 0.00000 0.00332 0.00325 -0.08794 D6 -2.79545 0.00012 0.00000 0.00338 0.00324 -2.79221 D7 -2.99841 -0.00034 0.00000 0.02026 0.02024 -2.97817 D8 0.58051 0.00001 0.00000 0.02032 0.02024 0.60075 D9 2.99815 0.00034 0.00000 0.02404 0.02399 3.02214 D10 -0.58508 0.00001 0.00000 0.04313 0.04307 -0.54201 D11 0.09244 0.00026 0.00000 -0.02010 -0.02022 0.07222 D12 2.79239 -0.00007 0.00000 -0.00100 -0.00114 2.79125 D13 2.68110 0.00009 0.00000 -0.00155 -0.00135 2.67975 D14 -0.00226 0.00003 0.00000 0.00752 0.00768 0.00542 D15 0.00428 -0.00005 0.00000 -0.03781 -0.03792 -0.03363 D16 -2.67908 -0.00011 0.00000 -0.02874 -0.02889 -2.70797 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.098669 0.001800 NO RMS Displacement 0.035941 0.001200 NO Predicted change in Energy=-7.710916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008908 -0.004933 -0.002423 2 1 0 -0.009307 0.010763 1.072344 3 6 0 1.211444 0.012739 -0.665882 4 1 0 2.115634 0.030777 -0.084969 5 6 0 1.273421 0.229354 -2.012763 6 1 0 2.228947 0.349645 -2.492425 7 1 0 0.479082 -0.087050 -2.657581 8 6 0 -1.173158 0.250338 -0.678344 9 1 0 -2.090954 0.383117 -0.132107 10 1 0 -1.297034 -0.058838 -1.695855 11 1 0 1.205385 2.724679 -1.725332 12 6 0 0.338316 2.272804 -2.159764 13 1 0 0.337040 2.220426 -3.231594 14 6 0 -0.848808 2.243522 -1.467528 15 1 0 -1.777961 2.199412 -2.003507 16 1 0 -0.908305 2.679011 -0.491166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074881 0.000000 3 C 1.389154 2.124069 0.000000 4 H 2.126444 2.419741 1.074870 0.000000 5 C 2.395981 3.348292 1.365596 2.113089 0.000000 6 H 3.366575 4.222819 2.117800 2.431124 1.075907 7 H 2.700878 3.763035 2.124423 3.051314 1.070922 8 C 1.370224 2.115858 2.396443 3.349098 2.786910 9 H 2.121866 2.433639 3.365699 4.221581 3.857399 10 H 2.128353 3.053851 2.712643 3.774823 2.605902 11 H 3.448725 4.082623 2.911544 3.282751 2.512746 12 C 3.156385 3.960327 2.846388 3.534165 2.252048 13 H 3.936934 4.850407 3.495903 4.226016 2.515298 14 C 2.812030 3.484382 3.140647 3.949129 2.976241 15 H 3.463094 4.168834 3.937933 4.852200 3.632099 16 H 2.872514 3.220606 3.410699 4.040092 3.616075 6 7 8 9 10 6 H 0.000000 7 H 1.811079 0.000000 8 C 3.856822 2.600213 0.000000 9 H 4.922780 3.633753 1.076268 0.000000 10 H 3.637847 2.019976 1.070637 1.808574 0.000000 11 H 2.697572 3.049987 3.588317 4.345933 3.743119 12 C 2.717294 2.415894 2.927376 3.685602 2.885505 13 H 2.761431 2.382039 3.561044 4.344845 3.197458 14 C 3.756296 2.934464 2.168132 2.605261 2.356672 15 H 4.440269 3.278713 2.433255 2.626601 2.329299 16 H 4.390140 3.777470 2.450231 2.607433 3.016322 11 12 13 14 15 11 H 0.000000 12 C 1.069921 0.000000 13 H 1.810281 1.073110 0.000000 14 C 2.125484 1.374522 2.125723 0.000000 15 H 3.041980 2.123306 2.445786 1.073567 0.000000 16 H 2.448047 2.122094 3.044853 1.070734 1.809279 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 1.244408 0.781379 -0.283692 2 1 0 1.742402 1.343443 -1.052754 3 6 0 1.340134 -0.604277 -0.306944 4 1 0 1.916796 -1.069784 -1.085474 5 6 0 0.546597 -1.374776 0.493982 6 1 0 0.554476 -2.445139 0.385186 7 1 0 0.218887 -1.018576 1.449284 8 6 0 0.311157 1.402150 0.504468 9 1 0 0.143625 2.460434 0.402870 10 1 0 0.034152 0.992928 1.454242 11 1 0 -1.356377 -1.313007 -1.145765 12 6 0 -1.500002 -0.776893 -0.231060 13 1 0 -1.967550 -1.333841 0.558099 14 6 0 -1.561091 0.596267 -0.234475 15 1 0 -2.104034 1.108046 0.537432 16 1 0 -1.469597 1.132396 -1.156790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5062837 3.6065764 2.3689166 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 228.0150922658 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) = -231.602644642 A.U. after 14 cycles Convg = 0.4632D-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 -0.002882340 0.002599104 0.003088502 2 1 -0.000658355 0.000282961 -0.000477200 3 6 0.003132056 -0.004535612 -0.001013146 4 1 -0.000299249 0.000702498 -0.000552177 5 6 0.005029581 0.003279909 -0.003521017 6 1 -0.001473340 0.000039110 -0.000140777 7 1 0.000919927 0.000780839 -0.000272826 8 6 -0.005225341 -0.000377790 0.003363508 9 1 0.000730066 -0.002124083 -0.000818615 10 1 -0.000673974 -0.000625592 0.000734563 11 1 0.000367278 0.000030736 0.000300889 12 6 0.000942773 -0.002454464 0.000073650 13 1 -0.000110591 -0.000065043 -0.000371310 14 6 0.000295162 0.001005560 0.000252384 15 1 -0.000107562 0.000385140 -0.000342124 16 1 0.000013909 0.001076727 -0.000304302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225341 RMS 0.001857778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007926797 RMS 0.002024668 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 Eigenvalues --- -0.07899 0.00266 0.01530 0.02047 0.02079 Eigenvalues --- 0.02150 0.02178 0.02246 0.02378 0.02404 Eigenvalues --- 0.02464 0.02562 0.02685 0.03476 0.10759 Eigenvalues --- 0.12329 0.14497 0.14963 0.15340 0.15629 Eigenvalues --- 0.15799 0.15871 0.16005 0.16011 0.16401 Eigenvalues --- 0.20179 0.24755 0.25507 0.34545 0.35207 Eigenvalues --- 0.35683 0.36339 0.36670 0.36712 0.36820 Eigenvalues --- 0.36919 0.39266 0.42575 0.44820 0.48004 Eigenvalues --- 0.49141 0.528561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00067 0.14907 -0.12276 -0.00219 -0.12020 R6 R7 R8 R9 R10 1 -0.03013 -0.02023 0.09351 0.43414 0.07207 R11 R12 R13 R14 R15 1 0.23692 0.01402 -0.03099 -0.02390 0.38872 R16 R17 R18 R19 R20 1 0.04799 0.07124 0.19032 -0.00189 -0.01238 R21 R22 R23 R24 A1 1 -0.00874 -0.16580 -0.01635 -0.01856 -0.03534 A2 A3 A4 A5 A6 1 -0.02805 0.05603 -0.03965 0.05579 -0.02237 A7 A8 A9 A10 A11 1 0.07050 0.04741 0.00486 0.05708 0.04948 A12 A13 A14 A15 A16 1 0.00547 0.01578 0.05315 0.05206 0.06365 A17 A18 D1 D2 D3 1 0.05598 0.01104 -0.00633 0.03375 -0.04389 D4 D5 D6 D7 D8 1 -0.00382 0.08959 -0.20698 0.12836 -0.16821 D9 D10 D11 D12 D13 1 -0.15389 0.18276 -0.11175 0.22490 0.32367 D14 D15 D16 1 0.00566 -0.00367 -0.32168 RFO step: Lambda0=1.805615525D-05 Lambda=-1.10544271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02774832 RMS(Int)= 0.00036372 Iteration 2 RMS(Cart)= 0.00042983 RMS(Int)= 0.00007966 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00047 0.00000 -0.00078 -0.00078 2.03045 R2 2.62512 0.00793 0.00000 0.01038 0.01038 2.63550 R3 2.58935 0.00156 0.00000 0.00148 0.00149 2.59084 R4 2.03121 -0.00054 0.00000 -0.00087 -0.00087 2.03034 R5 2.58060 0.00332 0.00000 0.00848 0.00847 2.58908 R6 2.03317 -0.00279 0.00000 -0.00328 -0.00332 2.02985 R7 2.02375 -0.00054 0.00000 -0.00032 -0.00031 2.02344 R8 4.74840 -0.00153 0.00000 -0.04159 -0.04152 4.70688 R9 4.25575 -0.00079 0.00000 -0.06139 -0.06158 4.19417 R10 4.75322 -0.00192 0.00000 -0.06358 -0.06353 4.68969 R11 5.13494 0.00261 0.00000 -0.06193 -0.06185 5.07309 R12 4.56538 -0.00057 0.00000 -0.05528 -0.05530 4.51008 R13 2.03385 -0.00345 0.00000 -0.00418 -0.00417 2.02968 R14 2.02321 -0.00086 0.00000 -0.00026 -0.00027 2.02294 R15 4.09718 -0.00008 0.00000 0.05119 0.05120 4.14837 R16 4.59819 -0.00077 0.00000 0.04902 0.04904 4.64722 R17 4.63027 -0.00055 0.00000 0.04358 0.04358 4.67385 R18 4.92323 0.00372 0.00000 0.09674 0.09672 5.01995 R19 4.45347 0.00105 0.00000 0.03586 0.03589 4.48935 R20 2.02186 0.00111 0.00000 0.00152 0.00149 2.02335 R21 2.02788 0.00123 0.00000 0.00129 0.00126 2.02915 R22 2.59747 0.00214 0.00000 0.00352 0.00352 2.60099 R23 2.02875 0.00060 0.00000 0.00008 0.00008 2.02882 R24 2.02339 0.00042 0.00000 -0.00014 -0.00014 2.02325 A1 2.06882 -0.00152 0.00000 -0.00448 -0.00452 2.06430 A2 2.08312 -0.00266 0.00000 -0.00853 -0.00858 2.07454 A3 2.10420 0.00426 0.00000 0.01654 0.01650 2.12069 A4 2.07269 -0.00213 0.00000 -0.00935 -0.00964 2.06305 A5 2.10940 0.00463 0.00000 0.01276 0.01246 2.12187 A6 2.08542 -0.00276 0.00000 -0.01087 -0.01114 2.07428 A7 2.09180 0.00187 0.00000 0.00328 0.00332 2.09512 A8 2.10986 0.00043 0.00000 -0.00038 -0.00040 2.10946 A9 2.00793 -0.00143 0.00000 -0.00592 -0.00594 2.00199 A10 2.09116 0.00141 0.00000 0.00182 0.00181 2.09297 A11 2.10985 0.00018 0.00000 -0.00103 -0.00102 2.10883 A12 2.00348 -0.00110 0.00000 -0.00302 -0.00302 2.00046 A13 2.01212 0.00058 0.00000 -0.00056 -0.00069 2.01143 A14 2.09951 -0.00060 0.00000 -0.00424 -0.00431 2.09520 A15 2.09550 -0.00097 0.00000 -0.00488 -0.00497 2.09053 A16 2.09085 -0.00071 0.00000 -0.00124 -0.00123 2.08962 A17 2.09273 -0.00069 0.00000 0.00012 0.00012 2.09285 A18 2.00851 0.00037 0.00000 0.00093 0.00093 2.00944 D1 0.01138 -0.00050 0.00000 -0.01352 -0.01355 -0.00217 D2 -2.93991 0.00139 0.00000 0.03253 0.03249 -2.90742 D3 2.90363 -0.00052 0.00000 0.00116 0.00114 2.90477 D4 -0.04766 0.00138 0.00000 0.04721 0.04718 -0.00048 D5 -0.08794 0.00098 0.00000 -0.00842 -0.00845 -0.09639 D6 -2.79221 -0.00004 0.00000 -0.00184 -0.00188 -2.79409 D7 -2.97817 0.00082 0.00000 -0.02383 -0.02382 -3.00200 D8 0.60075 -0.00020 0.00000 -0.01725 -0.01726 0.58349 D9 3.02214 -0.00295 0.00000 -0.02622 -0.02625 2.99589 D10 -0.54201 -0.00092 0.00000 -0.03584 -0.03583 -0.57784 D11 0.07222 -0.00112 0.00000 0.01997 0.01989 0.09211 D12 2.79125 0.00091 0.00000 0.01035 0.01031 2.80156 D13 2.67975 -0.00224 0.00000 -0.00151 -0.00143 2.67832 D14 0.00542 0.00014 0.00000 -0.00129 -0.00123 0.00419 D15 -0.03363 0.00028 0.00000 0.02452 0.02447 -0.00916 D16 -2.70797 0.00265 0.00000 0.02475 0.02468 -2.68329 Item Value Threshold Converged? Maximum Force 0.007927 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.076276 0.001800 NO RMS Displacement 0.027820 0.001200 NO Predicted change in Energy=-5.674167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013789 -0.002145 -0.001888 2 1 0 -0.000254 0.019428 1.072277 3 6 0 1.205915 0.000829 -0.678171 4 1 0 2.108937 0.026639 -0.096584 5 6 0 1.279290 0.245937 -2.024150 6 1 0 2.235623 0.375318 -2.495831 7 1 0 0.493837 -0.064066 -2.682543 8 6 0 -1.195137 0.240795 -0.653863 9 1 0 -2.102568 0.359952 -0.091743 10 1 0 -1.336513 -0.072003 -1.667830 11 1 0 1.213748 2.715771 -1.708595 12 6 0 0.353737 2.259033 -2.153777 13 1 0 0.362836 2.213935 -3.226570 14 6 0 -0.845890 2.244775 -1.479151 15 1 0 -1.766032 2.197154 -2.030243 16 1 0 -0.918908 2.694416 -0.510232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 C 1.394648 2.125855 0.000000 4 H 2.125032 2.411426 1.074411 0.000000 5 C 2.413118 3.358035 1.370080 2.109957 0.000000 6 H 3.379657 4.225778 2.122364 2.427759 1.074149 7 H 2.728997 3.788109 2.128091 3.050239 1.070756 8 C 1.371013 2.110998 2.413136 3.357578 2.828516 9 H 2.121836 2.427061 3.379190 4.224677 3.896685 10 H 2.128342 3.049940 2.729225 3.788096 2.659036 11 H 3.436097 4.059227 2.903919 3.260579 2.490774 12 C 3.143027 3.943167 2.828975 3.506616 2.219461 13 H 3.930831 4.840226 3.478930 4.198803 2.481677 14 C 2.814844 3.489564 3.144323 3.944949 2.967957 15 H 3.467203 4.181638 3.935024 4.844126 3.616804 16 H 2.889480 3.240960 3.434892 4.056597 3.622025 6 7 8 9 10 6 H 0.000000 7 H 1.806028 0.000000 8 C 3.896288 2.657276 0.000000 9 H 4.959816 3.692337 1.074061 0.000000 10 H 3.694028 2.092818 1.070494 1.804847 0.000000 11 H 2.672395 3.032217 3.611191 4.377448 3.778516 12 C 2.684564 2.386631 2.953309 3.727186 2.920071 13 H 2.724303 2.345723 3.597136 4.398023 3.246994 14 C 3.744895 2.928100 2.195224 2.656444 2.375662 15 H 4.421437 3.262762 2.459204 2.691905 2.337713 16 H 4.389976 3.784706 2.473295 2.650642 3.027788 11 12 13 14 15 11 H 0.000000 12 C 1.070709 0.000000 13 H 1.811116 1.073779 0.000000 14 C 2.125228 1.376382 2.124957 0.000000 15 H 3.041630 2.124266 2.442039 1.073607 0.000000 16 H 2.446375 2.123775 3.041747 1.070660 1.809786 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 1.272990 0.728954 -0.288709 2 1 0 1.793717 1.253900 -1.068297 3 6 0 1.313013 -0.665119 -0.290125 4 1 0 1.861554 -1.156568 -1.072391 5 6 0 0.468063 -1.407843 0.491886 6 1 0 0.425622 -2.474753 0.374849 7 1 0 0.148101 -1.049526 1.448835 8 6 0 0.385304 1.419460 0.495441 9 1 0 0.286511 2.483104 0.383603 10 1 0 0.090781 1.042503 1.453103 11 1 0 -1.396571 -1.254550 -1.152375 12 6 0 -1.514792 -0.721426 -0.231386 13 1 0 -2.008749 -1.264694 0.552112 14 6 0 -1.540264 0.654719 -0.230075 15 1 0 -2.061287 1.176779 0.550066 16 1 0 -1.445566 1.191335 -1.151698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409420 3.6305201 2.3552825 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 227.5757476988 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) = -231.603186602 A.U. after 13 cycles Convg = 0.2783D-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 -0.000072479 -0.000306682 -0.000354229 2 1 0.000058939 -0.000074464 -0.000008139 3 6 -0.000301994 0.000498256 0.000134901 4 1 0.000084600 -0.000210313 0.000049347 5 6 -0.000975160 0.000619420 0.000193447 6 1 0.000047545 0.000024986 0.000026614 7 1 0.000109210 -0.000295455 0.000018444 8 6 0.000855602 -0.000269183 0.000170088 9 1 -0.000154371 0.000023643 0.000122966 10 1 0.000017942 -0.000476634 -0.000150062 11 1 -0.000028777 0.000056038 -0.000012028 12 6 0.000080173 -0.000674396 -0.000013777 13 1 0.000024568 0.000160368 0.000067523 14 6 0.000352865 0.000379653 -0.000087639 15 1 -0.000079567 0.000226889 -0.000169127 16 1 -0.000019096 0.000317876 0.000011672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975160 RMS 0.000295953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000727263 RMS 0.000237025 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.06561 0.00260 0.01999 0.02047 0.02100 Eigenvalues --- 0.02167 0.02206 0.02364 0.02402 0.02457 Eigenvalues --- 0.02493 0.02627 0.02803 0.03690 0.10809 Eigenvalues --- 0.12310 0.14485 0.14970 0.15315 0.15634 Eigenvalues --- 0.15795 0.15832 0.16007 0.16013 0.16380 Eigenvalues --- 0.20143 0.24793 0.26057 0.34535 0.35185 Eigenvalues --- 0.35695 0.36394 0.36676 0.36723 0.36821 Eigenvalues --- 0.36923 0.39402 0.42550 0.44843 0.48063 Eigenvalues --- 0.49029 0.544091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00136 0.11195 -0.12650 0.00068 -0.12692 R6 R7 R8 R9 R10 1 -0.01922 -0.01957 0.11170 0.42052 0.08671 R11 R12 R13 R14 R15 1 0.19165 0.05913 -0.01643 -0.01963 0.43762 R16 R17 R18 R19 R20 1 0.12071 0.13340 0.21511 0.06337 -0.01501 R21 R22 R23 R24 A1 1 -0.01229 -0.16821 -0.01631 -0.01773 -0.02150 A2 A3 A4 A5 A6 1 -0.01120 0.02746 -0.01950 0.02383 -0.00733 A7 A8 A9 A10 A11 1 0.05434 0.04353 0.01407 0.05025 0.04634 A12 A13 A14 A15 A16 1 0.01330 0.01337 0.05303 0.05599 0.06471 A17 A18 D1 D2 D3 1 0.05834 0.01100 0.00091 0.01664 -0.02641 D4 D5 D6 D7 D8 1 -0.01069 0.09578 -0.19293 0.12456 -0.16415 D9 D10 D11 D12 D13 1 -0.12820 0.17505 -0.11082 0.19243 0.32171 D14 D15 D16 1 -0.00387 0.01355 -0.31204 RFO step: Lambda0=1.396135319D-06 Lambda=-1.02265456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01855958 RMS(Int)= 0.00014183 Iteration 2 RMS(Cart)= 0.00013448 RMS(Int)= 0.00004324 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00001 0.00000 -0.00003 -0.00003 2.03042 R2 2.63550 -0.00073 0.00000 -0.00173 -0.00171 2.63379 R3 2.59084 -0.00054 0.00000 -0.00505 -0.00504 2.58580 R4 2.03034 0.00009 0.00000 0.00047 0.00047 2.03081 R5 2.58908 -0.00019 0.00000 0.00002 0.00003 2.58911 R6 2.02985 0.00031 0.00000 0.00058 0.00060 2.03045 R7 2.02344 -0.00003 0.00000 -0.00044 -0.00047 2.02297 R8 4.70688 0.00008 0.00000 -0.04701 -0.04701 4.65987 R9 4.19417 -0.00029 0.00000 -0.06366 -0.06372 4.13046 R10 4.68969 0.00010 0.00000 -0.05877 -0.05873 4.63096 R11 5.07309 -0.00046 0.00000 -0.07515 -0.07517 4.99792 R12 4.51008 0.00005 0.00000 -0.03014 -0.03006 4.48002 R13 2.02968 0.00031 0.00000 0.00166 0.00166 2.03134 R14 2.02294 0.00020 0.00000 0.00105 0.00107 2.02402 R15 4.14837 0.00016 0.00000 0.06022 0.06014 4.20851 R16 4.64722 0.00037 0.00000 0.05202 0.05206 4.69928 R17 4.67385 0.00034 0.00000 0.04221 0.04229 4.71614 R18 5.01995 -0.00019 0.00000 0.07066 0.07067 5.09062 R19 4.48935 0.00021 0.00000 0.02610 0.02603 4.51538 R20 2.02335 -0.00004 0.00000 0.00006 0.00006 2.02340 R21 2.02915 -0.00012 0.00000 -0.00074 -0.00076 2.02839 R22 2.60099 -0.00034 0.00000 -0.00188 -0.00190 2.59909 R23 2.02882 -0.00002 0.00000 0.00029 0.00028 2.02910 R24 2.02325 -0.00001 0.00000 0.00031 0.00028 2.02353 A1 2.06430 0.00020 0.00000 -0.00029 -0.00032 2.06399 A2 2.07454 0.00033 0.00000 0.00337 0.00336 2.07790 A3 2.12069 -0.00053 0.00000 -0.00311 -0.00307 2.11763 A4 2.06305 0.00020 0.00000 0.00280 0.00280 2.06585 A5 2.12187 -0.00040 0.00000 -0.00651 -0.00648 2.11539 A6 2.07428 0.00024 0.00000 0.00416 0.00413 2.07840 A7 2.09512 -0.00027 0.00000 -0.00322 -0.00329 2.09183 A8 2.10946 -0.00004 0.00000 -0.00197 -0.00200 2.10746 A9 2.00199 0.00010 0.00000 -0.00169 -0.00175 2.00024 A10 2.09297 -0.00005 0.00000 0.00256 0.00254 2.09551 A11 2.10883 -0.00021 0.00000 -0.00042 -0.00047 2.10836 A12 2.00046 0.00013 0.00000 0.00293 0.00291 2.00336 A13 2.01143 -0.00006 0.00000 -0.00250 -0.00253 2.00890 A14 2.09520 -0.00004 0.00000 -0.00277 -0.00280 2.09240 A15 2.09053 0.00008 0.00000 0.00035 0.00036 2.09088 A16 2.08962 0.00001 0.00000 0.00257 0.00250 2.09212 A17 2.09285 0.00007 0.00000 0.00386 0.00383 2.09668 A18 2.00944 -0.00005 0.00000 0.00243 0.00233 2.01177 D1 -0.00217 0.00008 0.00000 0.00457 0.00460 0.00243 D2 -2.90742 -0.00014 0.00000 0.00179 0.00183 -2.90559 D3 2.90477 0.00008 0.00000 0.00490 0.00495 2.90973 D4 -0.00048 -0.00015 0.00000 0.00212 0.00218 0.00170 D5 -0.09639 -0.00015 0.00000 0.00280 0.00282 -0.09357 D6 -2.79409 0.00016 0.00000 -0.01111 -0.01105 -2.80514 D7 -3.00200 -0.00013 0.00000 0.00295 0.00295 -2.99904 D8 0.58349 0.00019 0.00000 -0.01096 -0.01091 0.57257 D9 2.99589 0.00040 0.00000 0.01322 0.01322 3.00911 D10 -0.57784 -0.00013 0.00000 -0.00565 -0.00558 -0.58342 D11 0.09211 0.00018 0.00000 0.01060 0.01061 0.10273 D12 2.80156 -0.00036 0.00000 -0.00826 -0.00819 2.79338 D13 2.67832 0.00005 0.00000 0.01154 0.01160 2.68992 D14 0.00419 -0.00003 0.00000 -0.01041 -0.01046 -0.00627 D15 -0.00916 0.00009 0.00000 0.02441 0.02444 0.01527 D16 -2.68329 0.00001 0.00000 0.00247 0.00237 -2.68091 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.045646 0.001800 NO RMS Displacement 0.018565 0.001200 NO Predicted change in Energy=-5.228877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013336 -0.007985 0.003530 2 1 0 0.005009 0.010313 1.077667 3 6 0 1.202538 0.008821 -0.677564 4 1 0 2.109716 0.037088 -0.102136 5 6 0 1.259070 0.261862 -2.022905 6 1 0 2.211468 0.390711 -2.503336 7 1 0 0.471255 -0.057618 -2.673497 8 6 0 -1.195439 0.225328 -0.644981 9 1 0 -2.104862 0.337860 -0.083041 10 1 0 -1.331425 -0.077604 -1.663272 11 1 0 1.223890 2.706162 -1.699166 12 6 0 0.366329 2.252765 -2.152490 13 1 0 0.386677 2.211131 -3.224866 14 6 0 -0.839693 2.254353 -1.491299 15 1 0 -1.755495 2.199764 -2.049217 16 1 0 -0.920870 2.702818 -0.522323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074450 0.000000 3 C 1.393743 2.124833 0.000000 4 H 2.126157 2.412975 1.074657 0.000000 5 C 2.407960 3.354027 1.370098 2.112693 0.000000 6 H 3.375365 4.223358 2.120666 2.429231 1.074466 7 H 2.720986 3.780639 2.126720 3.050478 1.070509 8 C 1.368346 2.110645 2.407951 3.354723 2.815071 9 H 2.121694 2.430244 3.376480 4.225340 3.883927 10 H 2.126131 3.050661 2.720304 3.780443 2.637278 11 H 3.434603 4.057595 2.884402 3.234061 2.465897 12 C 3.146992 3.948805 2.812461 3.486054 2.185743 13 H 3.937896 4.847789 3.464758 4.176933 2.450598 14 C 2.834705 3.514089 3.142497 3.942721 2.942352 15 H 3.481816 4.203626 3.928310 4.838196 3.583819 16 H 2.906646 3.266008 3.433741 4.057971 3.600299 6 7 8 9 10 6 H 0.000000 7 H 1.805074 0.000000 8 C 3.884308 2.640607 0.000000 9 H 4.948872 3.674676 1.074938 0.000000 10 H 3.671119 2.066545 1.071063 1.807746 0.000000 11 H 2.642596 3.025600 3.622015 4.393326 3.778925 12 C 2.644783 2.370723 2.970219 3.749169 2.924435 13 H 2.676639 2.336318 3.619711 4.425831 3.260177 14 C 3.715773 2.908846 2.227049 2.693843 2.389435 15 H 4.383571 3.231704 2.486752 2.730310 2.348445 16 H 4.368271 3.766373 2.495674 2.681014 3.033326 11 12 13 14 15 11 H 0.000000 12 C 1.070740 0.000000 13 H 1.809348 1.073376 0.000000 14 C 2.122668 1.375379 2.123937 0.000000 15 H 3.042320 2.124996 2.443600 1.073753 0.000000 16 H 2.446419 2.125294 3.042232 1.070806 1.811371 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 -1.328436 -0.638872 -0.291933 2 1 0 -1.888135 -1.118092 -1.073936 3 6 0 -1.257264 0.753050 -0.289242 4 1 0 -1.766379 1.291800 -1.067341 5 6 0 -0.352604 1.416010 0.497678 6 1 0 -0.231316 2.478588 0.394260 7 1 0 -0.069303 1.025992 1.453511 8 6 0 -0.499976 -1.395194 0.491648 9 1 0 -0.479746 -2.464021 0.378992 10 1 0 -0.171054 -1.038034 1.446333 11 1 0 1.464180 1.166672 -1.150889 12 6 0 1.551773 0.627659 -0.229869 13 1 0 2.081967 1.141048 0.549530 14 6 0 1.503598 -0.746872 -0.233001 15 1 0 1.984257 -1.300597 0.551409 16 1 0 1.372982 -1.278046 -1.153555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4627423 3.6259811 2.3606752 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 227.7604008238 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) = -231.603140081 A.U. after 14 cycles Convg = 0.4397D-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 0.000736901 0.000590282 0.000719502 2 1 -0.000249614 -0.000224677 0.000029769 3 6 0.000350837 -0.000485309 0.000276435 4 1 -0.000100229 -0.000065306 -0.000279839 5 6 0.001571832 -0.000734647 -0.000542917 6 1 -0.000081697 0.000026727 -0.000082745 7 1 0.000122673 -0.000459626 -0.000180421 8 6 -0.001694258 0.000884338 -0.000546634 9 1 0.000423588 0.000025980 -0.000393346 10 1 -0.000350396 -0.000137967 0.000524133 11 1 -0.000068916 0.000511217 -0.000087005 12 6 0.000406432 0.000468763 0.000417764 13 1 -0.000217580 0.000290837 -0.000347057 14 6 -0.000960791 -0.000999048 0.000624150 15 1 0.000070473 0.000268909 0.000023654 16 1 0.000040745 0.000039527 -0.000155442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694258 RMS 0.000536829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001471153 RMS 0.000490785 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.06676 0.00656 0.02039 0.02074 0.02125 Eigenvalues --- 0.02175 0.02218 0.02364 0.02401 0.02446 Eigenvalues --- 0.02512 0.02658 0.02806 0.03882 0.10984 Eigenvalues --- 0.12276 0.14482 0.15004 0.15320 0.15630 Eigenvalues --- 0.15804 0.15837 0.16007 0.16014 0.16412 Eigenvalues --- 0.20106 0.24866 0.26211 0.34543 0.35187 Eigenvalues --- 0.35698 0.36436 0.36682 0.36736 0.36825 Eigenvalues --- 0.36923 0.39531 0.42498 0.44847 0.48313 Eigenvalues --- 0.49028 0.550851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00133 0.12076 -0.11731 -0.00038 -0.12739 R6 R7 R8 R9 R10 1 -0.02334 -0.02006 0.10811 0.42954 0.08345 R11 R12 R13 R14 R15 1 0.19879 0.05679 -0.01865 -0.02181 0.42482 R16 R17 R18 R19 R20 1 0.10435 0.11712 0.20704 0.04682 -0.01604 R21 R22 R23 R24 A1 1 -0.01196 -0.16458 -0.01490 -0.01646 -0.02647 A2 A3 A4 A5 A6 1 -0.01778 0.03877 -0.02264 0.03049 -0.01138 A7 A8 A9 A10 A11 1 0.06330 0.04372 0.01445 0.05051 0.05057 A12 A13 A14 A15 A16 1 0.00844 0.01540 0.05550 0.05685 0.06247 A17 A18 D1 D2 D3 1 0.05501 0.00996 -0.00114 0.01783 -0.03049 D4 D5 D6 D7 D8 1 -0.01152 0.10137 -0.19525 0.13200 -0.16462 D9 D10 D11 D12 D13 1 -0.13852 0.17464 -0.11800 0.19516 0.32092 D14 D15 D16 1 -0.00649 0.00872 -0.31869 RFO step: Lambda0=1.975038713D-06 Lambda=-1.38645731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01185145 RMS(Int)= 0.00005424 Iteration 2 RMS(Cart)= 0.00006076 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00002 0.00000 0.00007 0.00007 2.03049 R2 2.63379 0.00124 0.00000 0.00065 0.00066 2.63445 R3 2.58580 0.00147 0.00000 0.00339 0.00340 2.58920 R4 2.03081 -0.00024 0.00000 -0.00036 -0.00036 2.03045 R5 2.58911 0.00061 0.00000 0.00029 0.00030 2.58941 R6 2.03045 -0.00059 0.00000 -0.00034 -0.00033 2.03011 R7 2.02297 0.00000 0.00000 0.00029 0.00027 2.02324 R8 4.65987 0.00002 0.00000 0.03527 0.03526 4.69513 R9 4.13046 0.00027 0.00000 0.04388 0.04386 4.17432 R10 4.63096 -0.00007 0.00000 0.04190 0.04192 4.67288 R11 4.99792 0.00094 0.00000 0.04754 0.04753 5.04544 R12 4.48002 0.00041 0.00000 0.02779 0.02783 4.50785 R13 2.03134 -0.00066 0.00000 -0.00130 -0.00130 2.03004 R14 2.02402 -0.00047 0.00000 -0.00080 -0.00079 2.02323 R15 4.20851 -0.00057 0.00000 -0.03233 -0.03236 4.17616 R16 4.69928 -0.00020 0.00000 -0.02363 -0.02362 4.67566 R17 4.71614 -0.00028 0.00000 -0.01954 -0.01950 4.69664 R18 5.09062 0.00016 0.00000 -0.04128 -0.04128 5.04935 R19 4.51538 0.00015 0.00000 -0.00777 -0.00781 4.50756 R20 2.02340 0.00011 0.00000 0.00001 0.00002 2.02342 R21 2.02839 0.00036 0.00000 0.00064 0.00063 2.02902 R22 2.59909 0.00089 0.00000 0.00099 0.00098 2.60007 R23 2.02910 0.00000 0.00000 -0.00019 -0.00019 2.02891 R24 2.02353 0.00000 0.00000 -0.00019 -0.00021 2.02332 A1 2.06399 -0.00034 0.00000 0.00049 0.00047 2.06446 A2 2.07790 -0.00075 0.00000 -0.00314 -0.00315 2.07475 A3 2.11763 0.00113 0.00000 0.00269 0.00271 2.12034 A4 2.06585 -0.00031 0.00000 -0.00131 -0.00131 2.06454 A5 2.11539 0.00084 0.00000 0.00496 0.00498 2.12037 A6 2.07840 -0.00057 0.00000 -0.00346 -0.00347 2.07493 A7 2.09183 0.00058 0.00000 0.00218 0.00215 2.09398 A8 2.10746 -0.00004 0.00000 0.00137 0.00136 2.10883 A9 2.00024 -0.00026 0.00000 0.00129 0.00127 2.00151 A10 2.09551 0.00005 0.00000 -0.00181 -0.00182 2.09369 A11 2.10836 0.00032 0.00000 0.00040 0.00037 2.10873 A12 2.00336 -0.00033 0.00000 -0.00193 -0.00194 2.00143 A13 2.00890 0.00012 0.00000 0.00140 0.00139 2.01029 A14 2.09240 -0.00007 0.00000 0.00134 0.00133 2.09373 A15 2.09088 -0.00039 0.00000 -0.00101 -0.00100 2.08988 A16 2.09212 -0.00009 0.00000 -0.00204 -0.00208 2.09004 A17 2.09668 -0.00024 0.00000 -0.00289 -0.00291 2.09377 A18 2.01177 0.00007 0.00000 -0.00148 -0.00154 2.01023 D1 0.00243 -0.00016 0.00000 -0.00235 -0.00233 0.00010 D2 -2.90559 0.00012 0.00000 -0.00283 -0.00281 -2.90840 D3 2.90973 -0.00010 0.00000 -0.00262 -0.00259 2.90714 D4 0.00170 0.00018 0.00000 -0.00310 -0.00306 -0.00136 D5 -0.09357 0.00028 0.00000 0.00092 0.00093 -0.09264 D6 -2.80514 0.00024 0.00000 0.01037 0.01040 -2.79474 D7 -2.99904 0.00017 0.00000 0.00071 0.00071 -2.99833 D8 0.57257 0.00012 0.00000 0.01015 0.01018 0.58275 D9 3.00911 -0.00080 0.00000 -0.01071 -0.01071 2.99840 D10 -0.58342 -0.00018 0.00000 0.00196 0.00199 -0.58143 D11 0.10273 -0.00055 0.00000 -0.01148 -0.01148 0.09125 D12 2.79338 0.00007 0.00000 0.00119 0.00123 2.79460 D13 2.68992 -0.00079 0.00000 -0.01023 -0.01020 2.67971 D14 -0.00627 -0.00010 0.00000 0.00649 0.00646 0.00019 D15 0.01527 0.00001 0.00000 -0.01476 -0.01474 0.00053 D16 -2.68091 0.00069 0.00000 0.00196 0.00192 -2.67899 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.031193 0.001800 NO RMS Displacement 0.011870 0.001200 NO Predicted change in Energy=-6.920410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013392 -0.005323 -0.000001 2 1 0 0.001751 0.014404 1.074197 3 6 0 1.204634 0.003562 -0.678107 4 1 0 2.109499 0.029684 -0.099304 5 6 0 1.272595 0.250455 -2.024222 6 1 0 2.227610 0.382305 -2.498208 7 1 0 0.487762 -0.065596 -2.680307 8 6 0 -1.195815 0.233991 -0.649536 9 1 0 -2.102913 0.352211 -0.086324 10 1 0 -1.337068 -0.077167 -1.664185 11 1 0 1.216793 2.713695 -1.704285 12 6 0 0.358386 2.257226 -2.152925 13 1 0 0.371683 2.214988 -3.225721 14 6 0 -0.844152 2.249711 -1.484390 15 1 0 -1.761959 2.201165 -2.039367 16 1 0 -0.920579 2.700456 -0.516208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074487 0.000000 3 C 1.394092 2.125468 0.000000 4 H 2.125500 2.412455 1.074465 0.000000 5 C 2.411774 3.357226 1.370255 2.110558 0.000000 6 H 3.378369 4.225148 2.121955 2.427556 1.074290 7 H 2.727421 3.786675 2.127790 3.049702 1.070653 8 C 1.370143 2.110365 2.411653 3.357022 2.825435 9 H 2.121646 2.427042 3.378111 4.224761 3.893567 10 H 2.127625 3.049518 2.727474 3.786699 2.654676 11 H 3.436713 4.059860 2.897932 3.252200 2.484558 12 C 3.145223 3.946107 2.823159 3.499386 2.208953 13 H 3.934887 4.844453 3.474846 4.191664 2.472779 14 C 2.824668 3.501216 3.145282 3.946015 2.961260 15 H 3.476362 4.193671 3.934865 4.844312 3.607495 16 H 2.900120 3.254990 3.437438 4.060567 3.617544 6 7 8 9 10 6 H 0.000000 7 H 1.805781 0.000000 8 C 3.893510 2.654847 0.000000 9 H 4.956967 3.689838 1.074249 0.000000 10 H 3.689666 2.088693 1.070646 1.805694 0.000000 11 H 2.662225 3.034562 3.616919 4.383475 3.783216 12 C 2.669934 2.385450 2.961284 3.736030 2.926230 13 H 2.707853 2.347768 3.608065 4.410145 3.257637 14 C 3.735070 2.926578 2.209927 2.671999 2.385300 15 H 4.408565 3.257339 2.474252 2.710952 2.347784 16 H 4.383291 3.783886 2.485353 2.664014 3.034222 11 12 13 14 15 11 H 0.000000 12 C 1.070749 0.000000 13 H 1.810438 1.073710 0.000000 14 C 2.123941 1.375897 2.124075 0.000000 15 H 3.041041 2.124124 2.441323 1.073651 0.000000 16 H 2.445416 2.123923 3.040902 1.070695 1.810310 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 -1.294657 -0.695980 -0.290360 2 1 0 -1.830109 -1.204625 -1.070803 3 6 0 -1.292857 0.698111 -0.290693 4 1 0 -1.827039 1.207829 -1.071278 5 6 0 -0.426628 1.412902 0.494369 6 1 0 -0.353323 2.478576 0.380064 7 1 0 -0.122778 1.044140 1.452486 8 6 0 -0.429258 -1.412532 0.493816 9 1 0 -0.359004 -2.478388 0.379683 10 1 0 -0.124161 -1.044553 1.451830 11 1 0 1.424127 1.221441 -1.152167 12 6 0 1.529636 0.686846 -0.230441 13 1 0 2.037929 1.219548 0.551045 14 6 0 1.529362 -0.689051 -0.230174 15 1 0 2.036951 -1.221774 0.551674 16 1 0 1.423819 -1.223975 -1.151643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450320 3.6247200 2.3546962 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 227.5596430638 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) = -231.603207895 A.U. after 12 cycles Convg = 0.3003D-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 -0.000296783 0.000167863 0.000148678 2 1 0.000056058 -0.000038455 -0.000000931 3 6 0.000292021 -0.000091380 -0.000335604 4 1 -0.000014611 -0.000021085 0.000041658 5 6 -0.000048154 0.000233553 0.000285062 6 1 0.000000014 -0.000105781 0.000013018 7 1 -0.000049109 -0.000075568 -0.000071340 8 6 0.000138011 0.000093715 0.000007695 9 1 -0.000029691 -0.000043202 -0.000000273 10 1 -0.000045303 -0.000056280 -0.000088044 11 1 0.000042377 0.000019760 -0.000014471 12 6 -0.000024052 -0.000021463 -0.000021491 13 1 0.000026069 0.000026067 -0.000042983 14 6 0.000059431 -0.000096461 0.000023121 15 1 -0.000076792 -0.000001971 -0.000029361 16 1 -0.000029487 0.000010686 0.000085268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335604 RMS 0.000111190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200718 RMS 0.000059733 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.06376 0.00599 0.02040 0.02063 0.02127 Eigenvalues --- 0.02174 0.02282 0.02382 0.02423 0.02492 Eigenvalues --- 0.02570 0.02679 0.03161 0.03877 0.11117 Eigenvalues --- 0.12272 0.14490 0.14991 0.15083 0.15631 Eigenvalues --- 0.15816 0.15839 0.16007 0.16015 0.16449 Eigenvalues --- 0.20135 0.24906 0.26465 0.34559 0.35178 Eigenvalues --- 0.35712 0.36472 0.36685 0.36748 0.36828 Eigenvalues --- 0.36929 0.39521 0.42532 0.44878 0.48160 Eigenvalues --- 0.48505 0.555501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00124 0.12170 -0.12298 0.00026 -0.12559 R6 R7 R8 R9 R10 1 -0.02235 -0.01691 0.11066 0.42785 0.09476 R11 R12 R13 R14 R15 1 0.21385 0.05912 -0.01915 -0.01825 0.43077 R16 R17 R18 R19 R20 1 0.11273 0.12432 0.21692 0.05759 -0.01363 R21 R22 R23 R24 A1 1 -0.01072 -0.16294 -0.01474 -0.01610 -0.02417 A2 A3 A4 A5 A6 1 -0.01234 0.03212 -0.02244 0.02817 -0.00852 A7 A8 A9 A10 A11 1 0.05547 0.04401 0.01174 0.04977 0.04832 A12 A13 A14 A15 A16 1 0.00987 0.01359 0.05540 0.05666 0.06373 A17 A18 D1 D2 D3 1 0.05746 0.01042 0.00001 0.01504 -0.02335 D4 D5 D6 D7 D8 1 -0.00832 0.09682 -0.18910 0.12181 -0.16411 D9 D10 D11 D12 D13 1 -0.12389 0.17206 -0.10701 0.18894 0.31871 D14 D15 D16 1 -0.00515 0.00888 -0.31498 RFO step: Lambda0=4.679067786D-08 Lambda=-1.53730692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113487 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 0.00000 0.00000 -0.00001 -0.00001 2.03047 R2 2.63445 0.00020 0.00000 0.00053 0.00053 2.63498 R3 2.58920 -0.00004 0.00000 -0.00014 -0.00014 2.58905 R4 2.03045 0.00001 0.00000 0.00004 0.00004 2.03049 R5 2.58941 -0.00019 0.00000 -0.00057 -0.00057 2.58884 R6 2.03011 -0.00002 0.00000 -0.00013 -0.00013 2.02999 R7 2.02324 0.00011 0.00000 0.00025 0.00025 2.02349 R8 4.69513 0.00001 0.00000 0.00026 0.00026 4.69539 R9 4.17432 -0.00003 0.00000 0.00188 0.00188 4.17620 R10 4.67288 0.00005 0.00000 0.00195 0.00195 4.67482 R11 5.04544 0.00000 0.00000 0.00494 0.00494 5.05038 R12 4.50785 -0.00002 0.00000 -0.00024 -0.00024 4.50760 R13 2.03004 0.00002 0.00000 0.00006 0.00006 2.03010 R14 2.02323 0.00010 0.00000 0.00028 0.00028 2.02351 R15 4.17616 -0.00004 0.00000 -0.00136 -0.00136 4.17479 R16 4.67566 -0.00003 0.00000 -0.00270 -0.00270 4.67296 R17 4.69664 -0.00003 0.00000 -0.00231 -0.00231 4.69433 R18 5.04935 0.00000 0.00000 -0.00156 -0.00156 5.04778 R19 4.50756 0.00001 0.00000 -0.00095 -0.00095 4.50662 R20 2.02342 0.00003 0.00000 0.00008 0.00008 2.02350 R21 2.02902 0.00002 0.00000 0.00005 0.00005 2.02907 R22 2.60007 0.00007 0.00000 0.00006 0.00006 2.60012 R23 2.02891 0.00009 0.00000 0.00022 0.00022 2.02912 R24 2.02332 0.00010 0.00000 0.00023 0.00023 2.02355 A1 2.06446 -0.00003 0.00000 -0.00014 -0.00014 2.06432 A2 2.07475 0.00009 0.00000 0.00072 0.00072 2.07547 A3 2.12034 -0.00005 0.00000 -0.00021 -0.00022 2.12012 A4 2.06454 0.00000 0.00000 -0.00016 -0.00016 2.06438 A5 2.12037 -0.00007 0.00000 -0.00032 -0.00032 2.12005 A6 2.07493 0.00007 0.00000 0.00042 0.00042 2.07535 A7 2.09398 -0.00006 0.00000 -0.00039 -0.00039 2.09359 A8 2.10883 0.00000 0.00000 -0.00013 -0.00013 2.10870 A9 2.00151 0.00000 0.00000 -0.00028 -0.00028 2.00123 A10 2.09369 -0.00001 0.00000 0.00009 0.00009 2.09378 A11 2.10873 0.00002 0.00000 0.00014 0.00014 2.10887 A12 2.00143 -0.00003 0.00000 -0.00021 -0.00021 2.00122 A13 2.01029 -0.00005 0.00000 -0.00010 -0.00010 2.01019 A14 2.09373 0.00002 0.00000 0.00032 0.00032 2.09404 A15 2.08988 0.00005 0.00000 0.00043 0.00043 2.09031 A16 2.09004 -0.00001 0.00000 0.00017 0.00017 2.09022 A17 2.09377 0.00002 0.00000 0.00033 0.00033 2.09410 A18 2.01023 -0.00002 0.00000 -0.00007 -0.00007 2.01017 D1 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00024 D2 -2.90840 -0.00001 0.00000 -0.00012 -0.00012 -2.90852 D3 2.90714 0.00007 0.00000 0.00154 0.00154 2.90868 D4 -0.00136 0.00007 0.00000 0.00176 0.00176 0.00039 D5 -0.09264 -0.00001 0.00000 0.00046 0.00046 -0.09218 D6 -2.79474 0.00005 0.00000 0.00045 0.00045 -2.79429 D7 -2.99833 -0.00006 0.00000 -0.00131 -0.00131 -2.99964 D8 0.58275 -0.00001 0.00000 -0.00132 -0.00132 0.58143 D9 2.99840 0.00009 0.00000 0.00143 0.00143 2.99983 D10 -0.58143 -0.00006 0.00000 -0.00074 -0.00074 -0.58217 D11 0.09125 0.00010 0.00000 0.00172 0.00172 0.09297 D12 2.79460 -0.00006 0.00000 -0.00044 -0.00044 2.79416 D13 2.67971 0.00000 0.00000 0.00084 0.00084 2.68056 D14 0.00019 0.00001 0.00000 -0.00021 -0.00021 -0.00002 D15 0.00053 -0.00003 0.00000 -0.00071 -0.00071 -0.00017 D16 -2.67899 -0.00002 0.00000 -0.00176 -0.00176 -2.68075 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-7.452458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013424 -0.004530 0.000128 2 1 0 0.001737 0.014572 1.074332 3 6 0 1.204953 0.003300 -0.677937 4 1 0 2.109689 0.028339 -0.098844 5 6 0 1.272928 0.250733 -2.023644 6 1 0 2.228189 0.380429 -2.497572 7 1 0 0.487791 -0.064840 -2.679811 8 6 0 -1.195471 0.234432 -0.650061 9 1 0 -2.103015 0.352368 -0.087447 10 1 0 -1.336181 -0.076706 -1.664947 11 1 0 1.216607 2.714337 -1.705536 12 6 0 0.357726 2.258071 -2.153575 13 1 0 0.370686 2.215196 -3.226379 14 6 0 -0.844304 2.249796 -1.484077 15 1 0 -1.762713 2.200668 -2.038228 16 1 0 -0.920366 2.699601 -0.515296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074481 0.000000 3 C 1.394372 2.125630 0.000000 4 H 2.125673 2.412466 1.074487 0.000000 5 C 2.411537 3.356956 1.369953 2.110564 0.000000 6 H 3.378095 4.224859 2.121393 2.427324 1.074222 7 H 2.727073 3.786311 2.127549 3.049693 1.070786 8 C 1.370067 2.110729 2.411686 3.357141 2.824887 9 H 2.121659 2.427720 3.378340 4.225163 3.893094 10 H 2.127761 3.049919 2.727260 3.786519 2.653927 11 H 3.437223 4.061073 2.899279 3.254787 2.484695 12 C 3.145720 3.947076 2.824765 3.501856 2.209951 13 H 3.935108 4.845100 3.476068 4.193799 2.473808 14 C 2.824041 3.501067 3.145800 3.947127 2.961428 15 H 3.475314 4.192891 3.935208 4.845175 3.607988 16 H 2.898367 3.253702 3.437073 4.060825 3.616988 6 7 8 9 10 6 H 0.000000 7 H 1.805674 0.000000 8 C 3.893078 2.653832 0.000000 9 H 4.956694 3.688725 1.074281 0.000000 10 H 3.688762 2.087334 1.070794 1.805726 0.000000 11 H 2.664159 3.033843 3.616915 4.383720 3.782630 12 C 2.672546 2.385321 2.961096 3.735752 2.925622 13 H 2.710691 2.347555 3.607449 4.409334 3.256421 14 C 3.736565 2.926055 2.209206 2.671172 2.384799 15 H 4.410393 3.257134 2.472823 2.708794 2.346848 16 H 4.384218 3.782878 2.484130 2.662934 3.033559 11 12 13 14 15 11 H 0.000000 12 C 1.070791 0.000000 13 H 1.810438 1.073738 0.000000 14 C 2.124193 1.375927 2.124386 0.000000 15 H 3.041527 2.124350 2.441988 1.073766 0.000000 16 H 2.446128 2.124247 3.041617 1.070816 1.810472 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 1.293072 0.698382 -0.290511 2 1 0 1.828269 1.207999 -1.070488 3 6 0 1.294716 -0.695990 -0.290456 4 1 0 1.830914 -1.204466 -1.070498 5 6 0 0.429394 -1.412164 0.493818 6 1 0 0.359841 -2.478133 0.380576 7 1 0 0.124217 -1.043762 1.451799 8 6 0 0.426340 1.412722 0.494076 9 1 0 0.354017 2.478558 0.380747 10 1 0 0.121756 1.043571 1.451968 11 1 0 -1.422798 -1.224341 -1.151726 12 6 0 -1.529402 -0.689270 -0.230353 13 1 0 -2.036466 -1.222610 0.551535 14 6 0 -1.530306 0.686657 -0.230461 15 1 0 -2.038248 1.219377 0.551317 16 1 0 -1.424385 1.221786 -1.151908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458228 3.6238685 2.3544262 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 227.5554928981 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) = -231.603208380 A.U. after 15 cycles Convg = 0.4366D-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 -0.000168753 -0.000047853 0.000026583 2 1 -0.000003903 0.000009085 -0.000008782 3 6 0.000079190 0.000066967 -0.000029928 4 1 -0.000018506 -0.000007065 0.000008165 5 6 -0.000032240 -0.000084776 -0.000007555 6 1 0.000031877 0.000026622 -0.000044173 7 1 0.000019168 -0.000005384 -0.000010214 8 6 0.000088840 -0.000013695 0.000038257 9 1 -0.000004892 -0.000023795 0.000000749 10 1 -0.000005915 -0.000043572 0.000032504 11 1 -0.000010878 0.000024521 -0.000007459 12 6 -0.000068493 -0.000014762 0.000096669 13 1 -0.000013645 0.000022939 -0.000008956 14 6 0.000090299 0.000015614 -0.000040305 15 1 0.000011551 0.000043444 -0.000005729 16 1 0.000006300 0.000031711 -0.000039827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168753 RMS 0.000045615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112836 RMS 0.000032121 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 Eigenvalues --- -0.06502 0.00418 0.02039 0.02056 0.02135 Eigenvalues --- 0.02174 0.02372 0.02408 0.02479 0.02515 Eigenvalues --- 0.02646 0.03044 0.03242 0.03978 0.11222 Eigenvalues --- 0.12257 0.14491 0.14827 0.15018 0.15631 Eigenvalues --- 0.15820 0.15847 0.16013 0.16037 0.16480 Eigenvalues --- 0.20236 0.24958 0.26661 0.34596 0.35192 Eigenvalues --- 0.35768 0.36570 0.36687 0.36772 0.36843 Eigenvalues --- 0.36939 0.39470 0.42559 0.45026 0.47781 Eigenvalues --- 0.48561 0.558671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00076 0.12528 -0.12581 -0.00053 -0.12431 R6 R7 R8 R9 R10 1 -0.02011 -0.01668 0.11786 0.44218 0.11014 R11 R12 R13 R14 R15 1 0.24222 0.06371 -0.02041 -0.01928 0.41505 R16 R17 R18 R19 R20 1 0.09630 0.11126 0.20192 0.05606 -0.01369 R21 R22 R23 R24 A1 1 -0.00988 -0.16614 -0.01541 -0.01755 -0.02337 A2 A3 A4 A5 A6 1 -0.01015 0.03025 -0.02571 0.02956 -0.00659 A7 A8 A9 A10 A11 1 0.05752 0.04476 0.00845 0.04996 0.04657 A12 A13 A14 A15 A16 1 0.00828 0.01404 0.05712 0.05620 0.06330 A17 A18 D1 D2 D3 1 0.05657 0.00942 -0.00016 0.01436 -0.01784 D4 D5 D6 D7 D8 1 -0.00333 0.09479 -0.18255 0.11425 -0.16309 D9 D10 D11 D12 D13 1 -0.12111 0.17109 -0.10406 0.18814 0.31669 D14 D15 D16 1 -0.00218 0.00124 -0.31763 RFO step: Lambda0=1.322704168D-08 Lambda=-3.02330292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031981 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03046 R2 2.63498 0.00010 0.00000 0.00006 0.00006 2.63504 R3 2.58905 -0.00010 0.00000 -0.00007 -0.00007 2.58898 R4 2.03049 -0.00001 0.00000 -0.00003 -0.00003 2.03046 R5 2.58884 0.00004 0.00000 0.00017 0.00017 2.58901 R6 2.02999 0.00005 0.00000 0.00012 0.00012 2.03010 R7 2.02349 -0.00002 0.00000 -0.00002 -0.00002 2.02347 R8 4.69539 0.00000 0.00000 0.00035 0.00035 4.69574 R9 4.17620 -0.00001 0.00000 -0.00016 -0.00016 4.17604 R10 4.67482 -0.00001 0.00000 0.00009 0.00009 4.67491 R11 5.05038 0.00001 0.00000 -0.00082 -0.00082 5.04956 R12 4.50760 0.00004 0.00000 0.00049 0.00049 4.50809 R13 2.03010 -0.00001 0.00000 -0.00002 -0.00002 2.03008 R14 2.02351 -0.00003 0.00000 -0.00006 -0.00006 2.02345 R15 4.17479 0.00000 0.00000 0.00001 0.00001 4.17481 R16 4.67296 0.00002 0.00000 0.00084 0.00084 4.67380 R17 4.69433 0.00002 0.00000 0.00061 0.00061 4.69494 R18 5.04778 0.00002 0.00000 0.00033 0.00033 5.04811 R19 4.50662 0.00004 0.00000 0.00089 0.00089 4.50750 R20 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R21 2.02907 0.00001 0.00000 0.00002 0.00002 2.02909 R22 2.60012 -0.00011 0.00000 -0.00009 -0.00009 2.60003 R23 2.02912 -0.00002 0.00000 -0.00004 -0.00004 2.02908 R24 2.02355 -0.00003 0.00000 -0.00006 -0.00006 2.02349 A1 2.06432 0.00001 0.00000 0.00002 0.00002 2.06434 A2 2.07547 0.00000 0.00000 -0.00006 -0.00006 2.07541 A3 2.12012 -0.00001 0.00000 -0.00004 -0.00004 2.12008 A4 2.06438 -0.00003 0.00000 -0.00011 -0.00011 2.06427 A5 2.12005 0.00002 0.00000 0.00010 0.00010 2.12015 A6 2.07535 0.00001 0.00000 0.00005 0.00005 2.07540 A7 2.09359 0.00004 0.00000 0.00018 0.00018 2.09377 A8 2.10870 0.00002 0.00000 0.00011 0.00011 2.10881 A9 2.00123 -0.00003 0.00000 -0.00007 -0.00007 2.00116 A10 2.09378 0.00001 0.00000 -0.00006 -0.00006 2.09372 A11 2.10887 -0.00001 0.00000 -0.00012 -0.00012 2.10875 A12 2.00122 0.00000 0.00000 -0.00008 -0.00008 2.00114 A13 2.01019 0.00001 0.00000 -0.00004 -0.00004 2.01015 A14 2.09404 0.00000 0.00000 -0.00005 -0.00005 2.09400 A15 2.09031 -0.00002 0.00000 -0.00016 -0.00016 2.09016 A16 2.09022 0.00000 0.00000 -0.00010 -0.00010 2.09012 A17 2.09410 -0.00002 0.00000 -0.00015 -0.00015 2.09394 A18 2.01017 0.00000 0.00000 -0.00008 -0.00008 2.01009 D1 -0.00024 0.00001 0.00000 0.00017 0.00017 -0.00007 D2 -2.90852 -0.00001 0.00000 -0.00004 -0.00004 -2.90855 D3 2.90868 -0.00001 0.00000 -0.00025 -0.00025 2.90843 D4 0.00039 -0.00002 0.00000 -0.00045 -0.00045 -0.00006 D5 -0.09218 -0.00002 0.00000 -0.00040 -0.00040 -0.09257 D6 -2.79429 0.00000 0.00000 0.00032 0.00032 -2.79397 D7 -2.99964 0.00000 0.00000 0.00001 0.00001 -2.99963 D8 0.58143 0.00002 0.00000 0.00073 0.00073 0.58216 D9 2.99983 -0.00002 0.00000 -0.00036 -0.00036 2.99947 D10 -0.58217 0.00003 0.00000 0.00020 0.00020 -0.58197 D11 0.09297 -0.00003 0.00000 -0.00054 -0.00054 0.09243 D12 2.79416 0.00002 0.00000 0.00002 0.00002 2.79418 D13 2.68056 -0.00005 0.00000 -0.00066 -0.00066 2.67989 D14 -0.00002 0.00000 0.00000 0.00017 0.00017 0.00015 D15 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D16 -2.68075 0.00005 0.00000 0.00078 0.00078 -2.67998 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.445494D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3701 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,5) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,11) 2.4847 -DE/DX = 0.0 ! ! R9 R(5,12) 2.21 -DE/DX = 0.0 ! ! R10 R(5,13) 2.4738 -DE/DX = 0.0 ! ! R11 R(6,12) 2.6725 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0743 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R15 R(8,14) 2.2092 -DE/DX = 0.0 ! ! R16 R(8,15) 2.4728 -DE/DX = 0.0 ! ! R17 R(8,16) 2.4841 -DE/DX = 0.0 ! ! R18 R(9,14) 2.6712 -DE/DX = 0.0 ! ! R19 R(10,14) 2.3848 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0737 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3759 -DE/DX = -0.0001 ! ! R23 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2769 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.9154 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4741 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2804 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4699 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.909 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.954 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.8194 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.662 -DE/DX = 0.0 ! ! A10 A(1,8,9) 119.9649 -DE/DX = 0.0 ! ! A11 A(1,8,10) 120.8294 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.6614 -DE/DX = 0.0 ! ! A13 A(11,12,13) 115.1752 -DE/DX = 0.0 ! ! A14 A(11,12,14) 119.9798 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.7661 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.7606 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.983 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1741 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0135 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.6458 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.6548 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0225 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -5.2812 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -160.1009 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -171.8668 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 33.3136 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 171.8775 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -33.3558 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 5.3269 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 160.0936 -DE/DX = 0.0 ! ! D13 D(11,12,14,15) 153.5846 -DE/DX = 0.0 ! ! D14 D(11,12,14,16) -0.0014 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -0.01 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -153.5959 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013424 -0.004530 0.000128 2 1 0 0.001737 0.014572 1.074332 3 6 0 1.204953 0.003300 -0.677937 4 1 0 2.109689 0.028339 -0.098844 5 6 0 1.272928 0.250733 -2.023644 6 1 0 2.228189 0.380429 -2.497572 7 1 0 0.487791 -0.064840 -2.679811 8 6 0 -1.195471 0.234432 -0.650061 9 1 0 -2.103015 0.352368 -0.087447 10 1 0 -1.336181 -0.076706 -1.664947 11 1 0 1.216607 2.714337 -1.705536 12 6 0 0.357726 2.258071 -2.153575 13 1 0 0.370686 2.215196 -3.226379 14 6 0 -0.844304 2.249796 -1.484077 15 1 0 -1.762713 2.200668 -2.038228 16 1 0 -0.920366 2.699601 -0.515296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074481 0.000000 3 C 1.394372 2.125630 0.000000 4 H 2.125673 2.412466 1.074487 0.000000 5 C 2.411537 3.356956 1.369953 2.110564 0.000000 6 H 3.378095 4.224859 2.121393 2.427324 1.074222 7 H 2.727073 3.786311 2.127549 3.049693 1.070786 8 C 1.370067 2.110729 2.411686 3.357141 2.824887 9 H 2.121659 2.427720 3.378340 4.225163 3.893094 10 H 2.127761 3.049919 2.727260 3.786519 2.653927 11 H 3.437223 4.061073 2.899279 3.254787 2.484695 12 C 3.145720 3.947076 2.824765 3.501856 2.209951 13 H 3.935108 4.845100 3.476068 4.193799 2.473808 14 C 2.824041 3.501067 3.145800 3.947127 2.961428 15 H 3.475314 4.192891 3.935208 4.845175 3.607988 16 H 2.898367 3.253702 3.437073 4.060825 3.616988 6 7 8 9 10 6 H 0.000000 7 H 1.805674 0.000000 8 C 3.893078 2.653832 0.000000 9 H 4.956694 3.688725 1.074281 0.000000 10 H 3.688762 2.087334 1.070794 1.805726 0.000000 11 H 2.664159 3.033843 3.616915 4.383720 3.782630 12 C 2.672546 2.385321 2.961096 3.735752 2.925622 13 H 2.710691 2.347555 3.607449 4.409334 3.256421 14 C 3.736565 2.926055 2.209206 2.671172 2.384799 15 H 4.410393 3.257134 2.472823 2.708794 2.346848 16 H 4.384218 3.782878 2.484130 2.662934 3.033559 11 12 13 14 15 11 H 0.000000 12 C 1.070791 0.000000 13 H 1.810438 1.073738 0.000000 14 C 2.124193 1.375927 2.124386 0.000000 15 H 3.041527 2.124350 2.441988 1.073766 0.000000 16 H 2.446128 2.124247 3.041617 1.070816 1.810472 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 1.293072 0.698382 -0.290511 2 1 0 1.828269 1.207999 -1.070488 3 6 0 1.294716 -0.695990 -0.290456 4 1 0 1.830914 -1.204466 -1.070498 5 6 0 0.429394 -1.412164 0.493818 6 1 0 0.359841 -2.478133 0.380576 7 1 0 0.124217 -1.043762 1.451799 8 6 0 0.426340 1.412722 0.494076 9 1 0 0.354017 2.478558 0.380747 10 1 0 0.121756 1.043571 1.451968 11 1 0 -1.422798 -1.224341 -1.151726 12 6 0 -1.529402 -0.689270 -0.230353 13 1 0 -2.036466 -1.222610 0.551535 14 6 0 -1.530306 0.686657 -0.230461 15 1 0 -2.038248 1.219377 0.551317 16 1 0 -1.424385 1.221786 -1.151908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458228 3.6238685 2.3544262 ********************************************************************** 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 -- -11.17186 -11.17139 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09754 -1.01488 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79320 -0.71237 -0.67582 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56499 -0.51453 -0.50041 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30290 -0.30089 Alpha virt. eigenvalues -- 0.14240 0.17298 0.26623 0.28091 0.31647 Alpha virt. eigenvalues -- 0.32853 0.33402 0.33552 0.35650 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43797 0.44673 0.49573 0.53392 Alpha virt. eigenvalues -- 0.60230 0.66372 0.83949 0.88190 0.92838 Alpha virt. eigenvalues -- 0.97468 1.00372 1.00718 1.02731 1.06612 Alpha virt. eigenvalues -- 1.08574 1.08627 1.10665 1.12707 1.18699 Alpha virt. eigenvalues -- 1.20792 1.30193 1.31998 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37300 1.38085 1.39956 1.42614 1.44083 Alpha virt. eigenvalues -- 1.47237 1.52622 1.57284 1.63120 1.67557 Alpha virt. eigenvalues -- 1.78625 1.88025 1.92902 2.21318 2.29879 Alpha virt. eigenvalues -- 2.77314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237757 0.406081 0.426655 -0.038910 -0.101960 0.003350 2 H 0.406081 0.451142 -0.038909 -0.001634 0.002420 -0.000044 3 C 0.426655 -0.038909 5.237695 0.406088 0.464887 -0.046126 4 H -0.038910 -0.001634 0.406088 0.451181 -0.039005 -0.002548 5 C -0.101960 0.002420 0.464887 -0.039005 5.307982 0.391060 6 H 0.003350 -0.000044 -0.046126 -0.002548 0.391060 0.470312 7 H 0.000359 0.000042 -0.053667 0.001904 0.400333 -0.024164 8 C 0.464898 -0.038982 -0.101923 0.002420 -0.029694 0.000194 9 H -0.046097 -0.002542 0.003346 -0.000044 0.000195 -0.000001 10 H -0.053635 0.001901 0.000367 0.000042 -0.000047 -0.000035 11 H 0.000716 0.000006 -0.003428 0.000067 -0.010045 -0.000223 12 C -0.023484 -0.000030 -0.028620 0.000677 0.057074 -0.005120 13 H 0.000116 0.000001 0.000491 -0.000006 -0.010765 -0.000034 14 C -0.028702 0.000678 -0.023460 -0.000030 -0.016143 0.000407 15 H 0.000493 -0.000007 0.000116 0.000001 0.001090 -0.000009 16 H -0.003439 0.000068 0.000717 0.000006 0.000840 -0.000011 7 8 9 10 11 12 1 C 0.000359 0.464898 -0.046097 -0.053635 0.000716 -0.023484 2 H 0.000042 -0.038982 -0.002542 0.001901 0.000006 -0.000030 3 C -0.053667 -0.101923 0.003346 0.000367 -0.003428 -0.028620 4 H 0.001904 0.002420 -0.000044 0.000042 0.000067 0.000677 5 C 0.400333 -0.029694 0.000195 -0.000047 -0.010045 0.057074 6 H -0.024164 0.000194 -0.000001 -0.000035 -0.000223 -0.005120 7 H 0.464889 -0.000045 -0.000035 0.004268 0.000590 -0.018158 8 C -0.000045 5.308238 0.391028 0.400339 0.000841 -0.016176 9 H -0.000035 0.391028 0.470277 -0.024159 -0.000011 0.000409 10 H 0.004268 0.400339 -0.024159 0.464815 0.000012 -0.004686 11 H 0.000590 0.000841 -0.000011 0.000012 0.461659 0.396619 12 C -0.018158 -0.016176 0.000409 -0.004686 0.396619 5.343419 13 H -0.001613 0.001090 -0.000009 0.000161 -0.024564 0.392409 14 C -0.004682 0.056967 -0.005143 -0.018192 -0.046138 0.439587 15 H 0.000160 -0.010802 -0.000035 -0.001620 0.002162 -0.049485 16 H 0.000012 -0.010076 -0.000224 0.000593 -0.002513 -0.046120 13 14 15 16 1 C 0.000116 -0.028702 0.000493 -0.003439 2 H 0.000001 0.000678 -0.000007 0.000068 3 C 0.000491 -0.023460 0.000116 0.000717 4 H -0.000006 -0.000030 0.000001 0.000006 5 C -0.010765 -0.016143 0.001090 0.000840 6 H -0.000034 0.000407 -0.000009 -0.000011 7 H -0.001613 -0.004682 0.000160 0.000012 8 C 0.001090 0.056967 -0.010802 -0.010076 9 H -0.000009 -0.005143 -0.000035 -0.000224 10 H 0.000161 -0.018192 -0.001620 0.000593 11 H -0.024564 -0.046138 0.002162 -0.002513 12 C 0.392409 0.439587 -0.049485 -0.046120 13 H 0.478553 -0.049489 -0.002409 0.002161 14 C -0.049489 5.343717 0.392402 0.396621 15 H -0.002409 0.392402 0.478565 -0.024563 16 H 0.002161 0.396621 -0.024563 0.461656 Mulliken atomic charges: 1 1 C -0.244198 2 H 0.219807 3 C -0.244232 4 H 0.219790 5 C -0.418222 6 H 0.212990 7 H 0.229807 8 C -0.418319 9 H 0.213044 10 H 0.229877 11 H 0.224250 12 C -0.438316 13 H 0.213908 14 C -0.438400 15 H 0.213943 16 H 0.224273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024392 2 H 0.000000 3 C -0.024441 4 H 0.000000 5 C 0.024575 6 H 0.000000 7 H 0.000000 8 C 0.024602 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000159 13 H 0.000000 14 C -0.000185 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5714 Y= 0.0004 Z= 0.0645 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4410 YY= -35.8776 ZZ= -37.4510 XY= -0.0078 XZ= -3.1350 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8511 YY= 2.7122 ZZ= 1.1389 XY= -0.0078 XZ= -3.1350 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5698 YYY= -0.0029 ZZZ= 0.4220 XYY= -1.5842 XXY= -0.0009 XXZ= -2.4905 XZZ= -1.1461 YZZ= -0.0009 YYZ= -1.1577 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2306 YYYY= -301.8470 ZZZZ= -99.5381 XXXY= -0.0294 XXXZ= -20.6334 YYYX= -0.0421 YYYZ= -0.0166 ZZZX= -4.3728 ZZZY= -0.0057 XXYY= -119.1903 XXZZ= -80.2110 YYZZ= -69.6667 XXYZ= -0.0069 YYXZ= -5.5001 ZZXY= -0.0014 N-N= 2.275554928981D+02 E-N=-9.934114115657D+02 KE= 2.311844192600D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 H,8,B9,1,A8,3,D7,0 H,5,B10,3,A9,1,D8,0 C,5,B11,3,A10,1,D9,0 H,12,B12,5,A11,3,D10,0 C,12,B13,5,A12,3,D11,0 H,14,B14,12,A13,5,D12,0 H,14,B15,12,A14,5,D13,0 Variables: B1=1.07448108 B2=1.39437246 B3=1.07448734 B4=1.3699529 B5=1.07422181 B6=1.07078569 B7=1.37006679 B8=1.07428141 B9=1.07079388 B10=2.48469456 B11=2.2099506 B12=1.07373841 B13=1.37592657 B14=1.0737659 B15=1.07081588 A1=118.27685251 A2=118.2803535 A3=121.46987978 A4=119.95400724 A5=120.81942411 A6=121.4741296 A7=119.96489681 A8=120.82937098 A9=92.99198037 A10=101.61068717 A11=91.00128269 A12=109.13027246 A13=119.76059664 A14=119.98299796 D1=-0.01348402 D2=-166.64581537 D3=171.87752947 D4=-33.3558013 D5=0.02248815 D6=-171.8667899 D7=33.31355415 D8=83.00385318 D9=58.76453822 D10=-172.63886123 D11=-50.5237146 D12=-102.70088359 D13=103.71317118 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.0134237955,-0.004529801,0.0001281169|H,0.0017373467,0.014571 5688,1.0743324121|C,1.2049526936,0.0032995416,-0.6779367616|H,2.109689 1355,0.0283394956,-0.0988443535|C,1.2729279665,0.2507333118,-2.0236435 806|H,2.2281890622,0.3804292163,-2.4975715294|H,0.4877912861,-0.064839 661,-2.6798113119|C,-1.1954706284,0.2344322974,-0.650060624|H,-2.10301 54007,0.3523682343,-0.08744695|H,-1.33618059,-0.0767055245,-1.66494657 94|H,1.2166068021,2.7143369409,-1.7055364336|C,0.3577264564,2.25807124 78,-2.1535753979|H,0.3706860669,2.2151962518,-3.2263791822|C,-0.844303 9606,2.2497957644,-1.4840768481|H,-1.7627133132,2.2006675477,-2.038228 3532|H,-0.9203655418,2.6996012485,-0.5152960052||Version=IA32W-G03RevE .01|State=1-A|HF=-231.6032084|RMSD=4.366e-009|RMSF=4.561e-005|Thermal= 0.|Dipole=-0.0751808,0.1674278,-0.1322629|PG=C01 [X(C6H10)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 20:26:05 2009. 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: C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Freezing/Freezefinal.chk Charge = 0 Multiplicity = 1 C,0,-0.0134237955,-0.004529801,0.0001281169 H,0,0.0017373467,0.0145715688,1.0743324121 C,0,1.2049526936,0.0032995416,-0.6779367616 H,0,2.1096891355,0.0283394956,-0.0988443535 C,0,1.2729279665,0.2507333118,-2.0236435806 H,0,2.2281890622,0.3804292163,-2.4975715294 H,0,0.4877912861,-0.064839661,-2.6798113119 C,0,-1.1954706284,0.2344322974,-0.650060624 H,0,-2.1030154007,0.3523682343,-0.08744695 H,0,-1.33618059,-0.0767055245,-1.6649465794 H,0,1.2166068021,2.7143369409,-1.7055364336 C,0,0.3577264564,2.2580712478,-2.1535753979 H,0,0.3706860669,2.2151962518,-3.2263791822 C,0,-0.8443039606,2.2497957644,-1.4840768481 H,0,-1.7627133132,2.2006675477,-2.0382283532 H,0,-0.9203655418,2.6996012485,-0.5152960052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3701 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.4847 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.21 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.4738 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.6725 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3853 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.2092 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4728 calculate D2E/DX2 analytically ! ! R17 R(8,16) 2.4841 calculate D2E/DX2 analytically ! ! R18 R(9,14) 2.6712 calculate D2E/DX2 analytically ! ! R19 R(10,14) 2.3848 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0737 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3759 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2769 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.9154 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.4741 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2804 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.4699 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.909 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.954 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.8194 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 114.662 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 119.9649 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 120.8294 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.6614 calculate D2E/DX2 analytically ! ! A13 A(11,12,13) 115.1752 calculate D2E/DX2 analytically ! ! A14 A(11,12,14) 119.9798 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.7661 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.7606 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.983 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.1741 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.6458 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 166.6548 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0225 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -5.2812 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -160.1009 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -171.8668 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 33.3136 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 171.8775 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -33.3558 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 5.3269 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 160.0936 calculate D2E/DX2 analytically ! ! D13 D(11,12,14,15) 153.5846 calculate D2E/DX2 analytically ! ! D14 D(11,12,14,16) -0.0014 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.01 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -153.5959 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 -0.013424 -0.004530 0.000128 2 1 0 0.001737 0.014572 1.074332 3 6 0 1.204953 0.003300 -0.677937 4 1 0 2.109689 0.028339 -0.098844 5 6 0 1.272928 0.250733 -2.023644 6 1 0 2.228189 0.380429 -2.497572 7 1 0 0.487791 -0.064840 -2.679811 8 6 0 -1.195471 0.234432 -0.650061 9 1 0 -2.103015 0.352368 -0.087447 10 1 0 -1.336181 -0.076706 -1.664947 11 1 0 1.216607 2.714337 -1.705536 12 6 0 0.357726 2.258071 -2.153575 13 1 0 0.370686 2.215196 -3.226379 14 6 0 -0.844304 2.249796 -1.484077 15 1 0 -1.762713 2.200668 -2.038228 16 1 0 -0.920366 2.699601 -0.515296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074481 0.000000 3 C 1.394372 2.125630 0.000000 4 H 2.125673 2.412466 1.074487 0.000000 5 C 2.411537 3.356956 1.369953 2.110564 0.000000 6 H 3.378095 4.224859 2.121393 2.427324 1.074222 7 H 2.727073 3.786311 2.127549 3.049693 1.070786 8 C 1.370067 2.110729 2.411686 3.357141 2.824887 9 H 2.121659 2.427720 3.378340 4.225163 3.893094 10 H 2.127761 3.049919 2.727260 3.786519 2.653927 11 H 3.437223 4.061073 2.899279 3.254787 2.484695 12 C 3.145720 3.947076 2.824765 3.501856 2.209951 13 H 3.935108 4.845100 3.476068 4.193799 2.473808 14 C 2.824041 3.501067 3.145800 3.947127 2.961428 15 H 3.475314 4.192891 3.935208 4.845175 3.607988 16 H 2.898367 3.253702 3.437073 4.060825 3.616988 6 7 8 9 10 6 H 0.000000 7 H 1.805674 0.000000 8 C 3.893078 2.653832 0.000000 9 H 4.956694 3.688725 1.074281 0.000000 10 H 3.688762 2.087334 1.070794 1.805726 0.000000 11 H 2.664159 3.033843 3.616915 4.383720 3.782630 12 C 2.672546 2.385321 2.961096 3.735752 2.925622 13 H 2.710691 2.347555 3.607449 4.409334 3.256421 14 C 3.736565 2.926055 2.209206 2.671172 2.384799 15 H 4.410393 3.257134 2.472823 2.708794 2.346848 16 H 4.384218 3.782878 2.484130 2.662934 3.033559 11 12 13 14 15 11 H 0.000000 12 C 1.070791 0.000000 13 H 1.810438 1.073738 0.000000 14 C 2.124193 1.375927 2.124386 0.000000 15 H 3.041527 2.124350 2.441988 1.073766 0.000000 16 H 2.446128 2.124247 3.041617 1.070816 1.810472 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 1.293072 0.698382 -0.290511 2 1 0 1.828269 1.207999 -1.070488 3 6 0 1.294716 -0.695990 -0.290456 4 1 0 1.830914 -1.204466 -1.070498 5 6 0 0.429394 -1.412164 0.493818 6 1 0 0.359841 -2.478133 0.380576 7 1 0 0.124217 -1.043762 1.451799 8 6 0 0.426340 1.412722 0.494076 9 1 0 0.354017 2.478558 0.380747 10 1 0 0.121756 1.043571 1.451968 11 1 0 -1.422798 -1.224341 -1.151726 12 6 0 -1.529402 -0.689270 -0.230353 13 1 0 -2.036466 -1.222610 0.551535 14 6 0 -1.530306 0.686657 -0.230461 15 1 0 -2.038248 1.219377 0.551317 16 1 0 -1.424385 1.221786 -1.151908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458228 3.6238685 2.3544262 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 227.5554928981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:/Documents and Settings/af706/My Documents/Module 3/Diels alder/Freezing/Freez efinal.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) = -231.603208380 A.U. after 1 cycles Convg = 0.6838D-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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 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. 30 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= 3.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 322 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 -- -11.17186 -11.17139 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09754 -1.01488 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79320 -0.71237 -0.67582 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56499 -0.51453 -0.50041 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30290 -0.30089 Alpha virt. eigenvalues -- 0.14240 0.17298 0.26623 0.28091 0.31647 Alpha virt. eigenvalues -- 0.32853 0.33402 0.33552 0.35650 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43797 0.44673 0.49573 0.53392 Alpha virt. eigenvalues -- 0.60230 0.66372 0.83949 0.88190 0.92838 Alpha virt. eigenvalues -- 0.97468 1.00372 1.00718 1.02731 1.06612 Alpha virt. eigenvalues -- 1.08574 1.08627 1.10665 1.12707 1.18699 Alpha virt. eigenvalues -- 1.20792 1.30193 1.31998 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37300 1.38085 1.39956 1.42614 1.44083 Alpha virt. eigenvalues -- 1.47237 1.52622 1.57284 1.63120 1.67557 Alpha virt. eigenvalues -- 1.78625 1.88025 1.92902 2.21318 2.29879 Alpha virt. eigenvalues -- 2.77314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237757 0.406081 0.426655 -0.038910 -0.101960 0.003350 2 H 0.406081 0.451142 -0.038909 -0.001634 0.002420 -0.000044 3 C 0.426655 -0.038909 5.237695 0.406088 0.464887 -0.046126 4 H -0.038910 -0.001634 0.406088 0.451181 -0.039005 -0.002548 5 C -0.101960 0.002420 0.464887 -0.039005 5.307982 0.391060 6 H 0.003350 -0.000044 -0.046126 -0.002548 0.391060 0.470312 7 H 0.000359 0.000042 -0.053667 0.001904 0.400333 -0.024164 8 C 0.464898 -0.038982 -0.101923 0.002420 -0.029694 0.000194 9 H -0.046097 -0.002542 0.003346 -0.000044 0.000195 -0.000001 10 H -0.053635 0.001901 0.000367 0.000042 -0.000047 -0.000035 11 H 0.000716 0.000006 -0.003428 0.000067 -0.010045 -0.000223 12 C -0.023484 -0.000030 -0.028620 0.000677 0.057074 -0.005120 13 H 0.000116 0.000001 0.000491 -0.000006 -0.010765 -0.000034 14 C -0.028702 0.000678 -0.023460 -0.000030 -0.016143 0.000407 15 H 0.000493 -0.000007 0.000116 0.000001 0.001090 -0.000009 16 H -0.003439 0.000068 0.000717 0.000006 0.000840 -0.000011 7 8 9 10 11 12 1 C 0.000359 0.464898 -0.046097 -0.053635 0.000716 -0.023484 2 H 0.000042 -0.038982 -0.002542 0.001901 0.000006 -0.000030 3 C -0.053667 -0.101923 0.003346 0.000367 -0.003428 -0.028620 4 H 0.001904 0.002420 -0.000044 0.000042 0.000067 0.000677 5 C 0.400333 -0.029694 0.000195 -0.000047 -0.010045 0.057074 6 H -0.024164 0.000194 -0.000001 -0.000035 -0.000223 -0.005120 7 H 0.464889 -0.000045 -0.000035 0.004268 0.000590 -0.018158 8 C -0.000045 5.308238 0.391028 0.400339 0.000841 -0.016176 9 H -0.000035 0.391028 0.470277 -0.024159 -0.000011 0.000409 10 H 0.004268 0.400339 -0.024159 0.464815 0.000012 -0.004686 11 H 0.000590 0.000841 -0.000011 0.000012 0.461659 0.396619 12 C -0.018158 -0.016176 0.000409 -0.004686 0.396619 5.343419 13 H -0.001613 0.001090 -0.000009 0.000161 -0.024564 0.392409 14 C -0.004682 0.056967 -0.005143 -0.018192 -0.046138 0.439587 15 H 0.000160 -0.010802 -0.000035 -0.001620 0.002162 -0.049485 16 H 0.000012 -0.010076 -0.000224 0.000593 -0.002513 -0.046120 13 14 15 16 1 C 0.000116 -0.028702 0.000493 -0.003439 2 H 0.000001 0.000678 -0.000007 0.000068 3 C 0.000491 -0.023460 0.000116 0.000717 4 H -0.000006 -0.000030 0.000001 0.000006 5 C -0.010765 -0.016143 0.001090 0.000840 6 H -0.000034 0.000407 -0.000009 -0.000011 7 H -0.001613 -0.004682 0.000160 0.000012 8 C 0.001090 0.056967 -0.010802 -0.010076 9 H -0.000009 -0.005143 -0.000035 -0.000224 10 H 0.000161 -0.018192 -0.001620 0.000593 11 H -0.024564 -0.046138 0.002162 -0.002513 12 C 0.392409 0.439587 -0.049485 -0.046120 13 H 0.478553 -0.049489 -0.002409 0.002161 14 C -0.049489 5.343717 0.392402 0.396621 15 H -0.002409 0.392402 0.478565 -0.024563 16 H 0.002161 0.396621 -0.024563 0.461656 Mulliken atomic charges: 1 1 C -0.244198 2 H 0.219807 3 C -0.244232 4 H 0.219790 5 C -0.418222 6 H 0.212990 7 H 0.229807 8 C -0.418319 9 H 0.213044 10 H 0.229877 11 H 0.224250 12 C -0.438316 13 H 0.213908 14 C -0.438400 15 H 0.213943 16 H 0.224273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024392 2 H 0.000000 3 C -0.024441 4 H 0.000000 5 C 0.024575 6 H 0.000000 7 H 0.000000 8 C 0.024602 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000159 13 H 0.000000 14 C -0.000185 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.109221 2 H 0.029493 3 C -0.109029 4 H 0.029488 5 C 0.065605 6 H 0.016406 7 H 0.012559 8 C 0.065616 9 H 0.016479 10 H 0.012600 11 H 0.009219 12 C -0.048216 13 H 0.023955 14 C -0.048130 15 H 0.023992 16 H 0.009183 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079728 2 H 0.000000 3 C -0.079542 4 H 0.000000 5 C 0.094569 6 H 0.000000 7 H 0.000000 8 C 0.094696 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.015041 13 H 0.000000 14 C -0.014955 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5714 Y= 0.0004 Z= 0.0645 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4410 YY= -35.8776 ZZ= -37.4510 XY= -0.0078 XZ= -3.1350 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8511 YY= 2.7122 ZZ= 1.1389 XY= -0.0078 XZ= -3.1350 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5698 YYY= -0.0029 ZZZ= 0.4220 XYY= -1.5842 XXY= -0.0009 XXZ= -2.4905 XZZ= -1.1461 YZZ= -0.0009 YYZ= -1.1577 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2306 YYYY= -301.8470 ZZZZ= -99.5381 XXXY= -0.0294 XXXZ= -20.6334 YYYX= -0.0421 YYYZ= -0.0166 ZZZX= -4.3728 ZZZY= -0.0057 XXYY= -119.1903 XXZZ= -80.2110 YYZZ= -69.6667 XXYZ= -0.0069 YYXZ= -5.5001 ZZXY= -0.0014 N-N= 2.275554928981D+02 E-N=-9.934114115050D+02 KE= 2.311844192423D+02 Exact polarizability: 65.861 -0.010 73.836 -7.850 -0.007 45.321 Approx polarizability: 63.461 -0.008 72.914 -9.119 -0.008 42.202 Full mass-weighted force constant matrix: Low frequencies --- -818.0532 -5.7185 -2.8696 0.0009 0.0009 0.0010 Low frequencies --- 3.9018 166.7089 284.4200 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8868046 2.3370739 1.2196118 Diagonal vibrational hyperpolarizability: -63.1925692 0.0281966 4.2488313 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 -- -818.0532 166.7084 284.4200 Red. masses -- 7.0068 2.0106 4.4021 Frc consts -- 2.7627 0.0329 0.2098 IR Inten -- 9.3441 0.6914 1.1473 Raman Activ -- 186.0112 0.1520 5.9277 Depolar (P) -- 0.4420 0.7500 0.7500 Depolar (U) -- 0.6130 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 2 1 -0.12 0.00 -0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.12 3 6 -0.02 -0.10 0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 4 1 -0.12 0.00 -0.09 0.00 -0.09 0.10 0.23 -0.02 0.12 5 6 0.33 -0.09 0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 6 1 0.11 -0.06 0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 7 1 -0.24 0.08 -0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 8 6 0.33 0.09 0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 9 1 0.11 0.06 0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 10 1 -0.24 -0.08 -0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 11 1 0.20 -0.02 0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 12 6 -0.32 0.14 -0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 13 1 0.20 -0.04 0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 14 6 -0.32 -0.14 -0.11 -0.07 -0.02 0.17 0.05 0.19 0.07 15 1 0.20 0.04 0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 16 1 0.20 0.02 0.05 -0.21 0.23 0.30 -0.05 0.26 0.09 4 5 6 A A A Frequencies -- 324.4956 426.9682 476.4948 Red. masses -- 2.7569 2.5599 2.6353 Frc consts -- 0.1710 0.2750 0.3525 IR Inten -- 0.5673 0.2499 2.9849 Raman Activ -- 10.2583 8.2740 7.0769 Depolar (P) -- 0.6208 0.7173 0.7500 Depolar (U) -- 0.7661 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 2 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 3 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 4 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 5 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 6 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 7 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 0.05 -0.13 8 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 9 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 10 1 -0.13 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.05 0.13 11 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 -0.33 -0.07 -0.09 12 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 13 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 14 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 15 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 16 1 -0.26 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.07 0.09 7 8 9 A A A Frequencies -- 567.6038 668.8317 730.8661 Red. masses -- 2.6477 2.0082 1.1029 Frc consts -- 0.5026 0.5293 0.3471 IR Inten -- 0.5468 0.2260 4.0866 Raman Activ -- 6.5001 1.1957 15.1326 Depolar (P) -- 0.7500 0.7500 0.6006 Depolar (U) -- 0.8571 0.8571 0.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 2 1 0.37 0.05 0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 3 6 -0.13 0.00 -0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 4 1 -0.37 0.05 -0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 5 6 0.09 0.02 0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 6 1 -0.01 0.03 0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 7 1 0.28 0.14 0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 8 6 -0.09 0.02 -0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.01 0.03 -0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 10 1 -0.28 0.14 -0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 11 1 -0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 12 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 -0.14 -0.05 -0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 14 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 15 1 0.14 -0.05 0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5382 867.9933 896.3818 Red. masses -- 1.2065 1.2976 1.4425 Frc consts -- 0.4431 0.5760 0.6829 IR Inten -- 45.8231 0.7416 1.1194 Raman Activ -- 9.6664 107.6820 4.5659 Depolar (P) -- 0.6662 0.2145 0.7499 Depolar (U) -- 0.7997 0.3532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 2 1 0.37 0.04 0.28 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 3 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 5 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 6 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 7 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.12 -0.18 8 6 0.01 0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 9 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 10 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 11 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 12 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 13 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 14 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.00 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.4287 1045.3267 1090.4126 Red. masses -- 1.0262 1.7376 1.2146 Frc consts -- 0.5647 1.1187 0.8509 IR Inten -- 0.4619 16.8408 18.7649 Raman Activ -- 7.3580 11.3032 6.5089 Depolar (P) -- 0.6249 0.0496 0.1016 Depolar (U) -- 0.7691 0.0944 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 2 1 0.02 0.01 0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 3 6 0.00 -0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 4 1 0.02 -0.01 0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 5 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 6 1 -0.06 0.01 -0.02 0.33 0.15 -0.42 0.39 -0.03 0.18 7 1 -0.04 0.01 -0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 8 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 9 1 -0.06 -0.01 -0.02 0.33 -0.15 -0.42 0.38 0.03 0.18 10 1 -0.04 -0.01 -0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 11 1 0.10 -0.42 0.25 0.10 -0.04 0.04 0.00 0.00 0.01 12 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 13 1 -0.18 0.43 0.15 0.10 -0.01 0.05 -0.08 0.03 -0.02 14 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 15 1 -0.18 -0.43 0.15 0.10 0.01 0.05 -0.07 -0.03 -0.02 16 1 0.09 0.42 0.25 0.10 0.04 0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9776 1116.1211 1146.0192 Red. masses -- 1.1655 1.1507 1.2010 Frc consts -- 0.8278 0.8446 0.9293 IR Inten -- 15.9536 0.5721 12.5312 Raman Activ -- 1.8883 0.4059 0.8705 Depolar (P) -- 0.7500 0.7499 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 2 1 -0.02 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 3 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 4 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 5 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 6 1 0.27 -0.04 0.16 -0.09 0.02 -0.07 0.12 -0.04 0.14 7 1 0.30 -0.07 0.14 -0.06 0.00 -0.02 -0.20 0.09 -0.13 8 6 0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 9 1 -0.27 -0.04 -0.16 0.09 0.02 0.07 -0.12 -0.04 -0.14 10 1 -0.30 -0.07 -0.13 0.06 0.00 0.02 0.20 0.09 0.13 11 1 -0.13 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 12 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 13 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.03 -0.04 14 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 0.13 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.2213 1176.6662 1213.4065 Red. masses -- 1.2889 1.2016 1.4729 Frc consts -- 1.0506 0.9802 1.2777 IR Inten -- 9.8985 50.2093 1.0087 Raman Activ -- 0.8482 1.2061 12.8675 Depolar (P) -- 0.6850 0.5543 0.1319 Depolar (U) -- 0.8130 0.7132 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.03 0.07 0.08 -0.05 2 1 0.00 0.09 0.04 0.06 -0.12 0.00 -0.17 0.46 0.02 3 6 -0.01 0.01 -0.03 -0.01 0.02 0.02 0.07 -0.08 -0.05 4 1 -0.04 -0.03 -0.03 0.04 0.14 -0.03 -0.17 -0.46 0.02 5 6 0.08 -0.02 0.05 -0.02 -0.01 -0.02 -0.07 -0.01 0.04 6 1 -0.31 0.04 -0.16 0.01 -0.03 0.12 0.28 -0.04 -0.01 7 1 -0.54 0.07 -0.19 0.24 0.06 0.04 -0.17 -0.26 0.11 8 6 -0.04 -0.02 -0.02 -0.07 0.00 -0.05 -0.07 0.01 0.04 9 1 0.20 0.00 0.02 0.23 0.05 0.20 0.28 0.04 -0.01 10 1 0.18 0.09 0.10 0.55 0.01 0.16 -0.17 0.26 0.11 11 1 -0.37 0.13 -0.11 0.19 -0.10 0.06 0.12 -0.06 0.04 12 6 0.09 -0.01 0.04 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 13 1 -0.41 0.14 -0.17 0.13 -0.06 0.06 0.14 -0.06 0.06 14 6 -0.05 -0.02 -0.02 -0.07 0.00 -0.03 -0.02 0.01 -0.01 15 1 0.17 0.05 0.07 0.38 0.14 0.16 0.14 0.06 0.06 16 1 0.10 0.01 0.02 0.39 0.16 0.12 0.12 0.06 0.05 22 23 24 A A A Frequencies -- 1230.9496 1349.7375 1387.0247 Red. masses -- 1.5184 1.8541 1.5022 Frc consts -- 1.3555 1.9901 1.7027 IR Inten -- 0.4138 0.6861 0.0016 Raman Activ -- 5.5591 41.4135 1.6211 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 2 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 3 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 4 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 5 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 6 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 7 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 8 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 9 1 0.39 -0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 10 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 11 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 12 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 13 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.35 -0.07 14 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.35 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.3734 1438.6326 1597.4375 Red. masses -- 1.4791 1.5595 1.2298 Frc consts -- 1.7114 1.9016 1.8489 IR Inten -- 0.0238 0.4874 2.9595 Raman Activ -- 4.8494 5.5024 5.3666 Depolar (P) -- 0.7500 0.3013 0.7500 Depolar (U) -- 0.8571 0.4631 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.06 0.04 0.07 0.05 -0.06 -0.06 2 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 -0.13 0.37 0.10 3 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 -0.05 -0.06 0.06 4 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 0.13 0.37 -0.10 5 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 -0.01 0.00 0.02 6 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 0.20 0.04 -0.38 7 1 0.21 0.21 -0.11 0.22 0.21 -0.11 0.10 0.34 -0.09 8 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 0.01 0.00 -0.02 9 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 -0.20 0.04 0.38 10 1 -0.21 0.21 0.11 0.22 -0.21 -0.10 -0.10 0.34 0.09 11 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 -0.01 -0.01 0.00 12 6 0.03 0.00 -0.08 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 -0.01 0.00 -0.01 14 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 15 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 0.01 0.00 0.01 16 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1633.0809 1634.2546 1690.3851 Red. masses -- 1.1065 1.8238 1.2488 Frc consts -- 1.7387 2.8699 2.1023 IR Inten -- 2.7739 7.5522 3.6954 Raman Activ -- 4.4535 11.7914 12.2913 Depolar (P) -- 0.7500 0.4564 0.5174 Depolar (U) -- 0.8571 0.6268 0.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.01 -0.01 0.01 0.01 2 1 0.00 0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 4 1 0.01 0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 5 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 6 1 0.01 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 7 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 8 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 9 1 -0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 10 1 0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 11 1 0.19 0.40 -0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 12 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 13 1 0.01 0.38 0.30 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 14 6 0.01 -0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 15 1 -0.01 0.38 -0.31 -0.05 0.15 -0.14 -0.02 0.25 -0.25 16 1 -0.19 0.40 0.24 -0.13 0.15 0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.8139 1736.3123 3315.7070 Red. masses -- 1.8416 2.0135 1.0596 Frc consts -- 3.2279 3.5765 6.8636 IR Inten -- 2.7465 2.7283 2.0150 Raman Activ -- 16.6632 9.1760 7.3898 Depolar (P) -- 0.7296 0.7500 0.7499 Depolar (U) -- 0.8437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 2 1 -0.08 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.22 3 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 4 1 -0.07 -0.12 0.04 -0.10 -0.36 0.06 0.15 -0.14 -0.21 5 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 6 1 0.10 -0.05 -0.26 0.16 -0.07 -0.35 0.02 0.29 0.04 7 1 0.07 0.38 -0.09 0.07 0.40 -0.05 0.05 -0.07 -0.16 8 6 -0.05 0.07 0.06 0.08 -0.08 -0.09 0.01 -0.02 -0.01 9 1 0.10 0.05 -0.27 -0.16 -0.07 0.34 -0.02 0.30 -0.04 10 1 0.07 -0.39 -0.09 -0.07 0.39 0.04 -0.05 -0.07 0.16 11 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.24 12 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 13 1 0.04 -0.22 -0.21 0.02 0.00 0.01 -0.21 -0.22 0.33 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 15 1 0.04 0.22 -0.21 -0.01 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2313 3323.7384 3331.8283 Red. masses -- 1.0708 1.0627 1.0701 Frc consts -- 6.9506 6.9167 6.9990 IR Inten -- 0.7323 11.1870 31.9422 Raman Activ -- 73.9024 76.1442 7.6880 Depolar (P) -- 0.7498 0.5813 0.7427 Depolar (U) -- 0.8570 0.7352 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 2 1 -0.26 -0.25 0.38 0.12 0.12 -0.18 0.18 0.17 -0.26 3 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.01 -0.02 4 1 0.26 -0.24 -0.38 0.14 -0.13 -0.20 -0.18 0.16 0.25 5 6 0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 6 1 0.01 0.20 0.02 0.04 0.53 0.07 0.03 0.46 0.06 7 1 0.01 -0.02 -0.04 0.10 -0.12 -0.28 0.11 -0.14 -0.32 8 6 0.00 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 9 1 -0.01 0.21 -0.03 0.04 -0.54 0.07 -0.03 0.45 -0.06 10 1 -0.02 -0.02 0.04 0.10 0.13 -0.29 -0.11 -0.13 0.31 11 1 -0.03 0.11 0.20 0.01 -0.05 -0.09 -0.01 0.05 0.09 12 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.16 0.17 -0.27 -0.07 -0.08 0.11 0.06 0.06 -0.09 14 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.17 0.18 0.27 -0.06 0.07 0.10 -0.07 0.08 0.12 16 1 0.03 0.11 -0.20 0.01 0.04 -0.08 0.01 0.06 -0.10 37 38 39 A A A Frequencies -- 3334.8447 3348.0048 3395.5798 Red. masses -- 1.0654 1.0900 1.1116 Frc consts -- 6.9809 7.1984 7.5513 IR Inten -- 13.0391 14.0753 0.4573 Raman Activ -- 127.0266 228.7060 58.0020 Depolar (P) -- 0.0869 0.1181 0.7500 Depolar (U) -- 0.1599 0.2112 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 2 1 0.07 0.06 -0.10 -0.31 -0.30 0.46 0.02 0.02 -0.02 3 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 1 0.06 -0.06 -0.09 -0.31 0.30 0.45 -0.02 0.01 0.02 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 6 1 0.01 0.14 0.02 0.01 0.19 0.02 0.01 0.14 0.01 7 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 8 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 9 1 0.01 -0.12 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 10 1 0.01 0.01 -0.03 0.07 0.09 -0.21 0.06 0.07 -0.17 11 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.48 12 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 13 1 0.26 0.28 -0.42 0.03 0.03 -0.04 0.16 0.17 -0.25 14 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.25 -0.27 -0.41 0.03 -0.03 -0.04 -0.16 0.18 0.25 16 1 -0.05 -0.18 0.33 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.4283 3409.0984 3425.5492 Red. masses -- 1.1123 1.1120 1.1150 Frc consts -- 7.6132 7.6142 7.7087 IR Inten -- 12.7999 4.8721 20.2376 Raman Activ -- 15.2972 79.8658 37.7344 Depolar (P) -- 0.7468 0.7148 0.6936 Depolar (U) -- 0.8550 0.8337 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.05 0.04 -0.07 -0.05 -0.04 0.07 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.03 0.03 0.05 -0.06 0.05 0.08 -0.01 0.01 0.01 5 6 0.01 -0.04 -0.04 0.01 -0.05 -0.05 0.00 -0.01 -0.01 6 1 0.02 0.30 0.03 0.03 0.42 0.04 0.01 0.08 0.01 7 1 -0.14 0.16 0.42 -0.19 0.22 0.56 -0.04 0.05 0.12 8 6 -0.01 -0.05 0.05 0.01 0.04 -0.04 0.00 0.01 -0.01 9 1 -0.03 0.40 -0.04 0.03 -0.32 0.03 0.01 -0.08 0.01 10 1 0.19 0.22 -0.55 -0.15 -0.17 0.43 -0.04 -0.05 0.12 11 1 -0.02 0.10 0.17 0.02 -0.06 -0.10 -0.06 0.29 0.48 12 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 -0.06 13 1 -0.07 -0.08 0.11 0.03 0.03 -0.04 -0.18 -0.20 0.28 14 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.02 0.01 -0.06 15 1 0.06 -0.07 -0.10 0.04 -0.05 -0.06 -0.18 0.20 0.28 16 1 0.02 0.08 -0.14 0.02 0.08 -0.14 -0.06 -0.28 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 405.94088 498.01510 766.53124 X 0.99975 -0.00029 -0.02226 Y 0.00029 1.00000 -0.00003 Z 0.02226 0.00003 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21337 0.17392 0.11299 Rotational constants (GHZ): 4.44582 3.62387 2.35443 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.6 (Joules/Mol) 95.30225 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.86 409.22 466.88 614.31 685.57 (Kelvin) 816.65 962.30 1051.55 1135.97 1248.85 1289.69 1390.47 1503.99 1568.86 1579.74 1605.85 1648.86 1692.32 1692.96 1745.82 1771.06 1941.97 1995.62 2016.26 2069.87 2298.35 2349.64 2351.33 2432.08 2481.62 2498.16 4770.56 4775.63 4782.11 4793.75 4798.09 4817.03 4885.48 4903.96 4904.93 4928.60 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157561 Thermal correction to Enthalpy= 0.158505 Thermal correction to Gibbs Free Energy= 0.122934 Sum of electronic and zero-point Energies= -231.451335 Sum of electronic and thermal Energies= -231.445647 Sum of electronic and thermal Enthalpies= -231.444703 Sum of electronic and thermal Free Energies= -231.480274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.871 21.701 74.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.740 9.195 Vibration 1 0.624 1.883 2.472 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 0.284606D-56 -56.545755 -130.201413 Total V=0 0.204738D+14 13.311199 30.650168 Vib (Bot) 0.691009D-69 -69.160517 -159.247974 Vib (Bot) 1 0.121014D+01 0.082836 0.190736 Vib (Bot) 2 0.674393D+00 -0.171087 -0.393943 Vib (Bot) 3 0.577742D+00 -0.238266 -0.548627 Vib (Bot) 4 0.409047D+00 -0.388227 -0.893925 Vib (Bot) 5 0.352047D+00 -0.453399 -1.043991 Vib (Bot) 6 0.271791D+00 -0.565765 -1.302723 Vib (V=0) 0.497093D+01 0.696437 1.603607 Vib (V=0) 1 0.180937D+01 0.257526 0.592976 Vib (V=0) 2 0.133953D+01 0.126951 0.292317 Vib (V=0) 3 0.126406D+01 0.101767 0.234328 Vib (V=0) 4 0.114600D+01 0.059186 0.136280 Vib (V=0) 5 0.111150D+01 0.045911 0.105714 Vib (V=0) 6 0.106910D+01 0.029017 0.066813 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148964 11.855928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168751 -0.000047851 0.000026581 2 1 -0.000003903 0.000009085 -0.000008780 3 6 0.000079187 0.000066968 -0.000029927 4 1 -0.000018505 -0.000007064 0.000008166 5 6 -0.000032243 -0.000084779 -0.000007557 6 1 0.000031877 0.000026621 -0.000044173 7 1 0.000019169 -0.000005383 -0.000010212 8 6 0.000088839 -0.000013698 0.000038254 9 1 -0.000004892 -0.000023796 0.000000749 10 1 -0.000005914 -0.000043571 0.000032507 11 1 -0.000010877 0.000024522 -0.000007458 12 6 -0.000068495 -0.000014762 0.000096667 13 1 -0.000013645 0.000022939 -0.000008955 14 6 0.000090299 0.000015613 -0.000040307 15 1 0.000011552 0.000043444 -0.000005728 16 1 0.000006300 0.000031712 -0.000039826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168751 RMS 0.000045614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112837 RMS 0.000032121 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 --- -0.05656 0.00677 0.01976 0.02117 0.02278 Eigenvalues --- 0.02296 0.02547 0.02738 0.02751 0.02952 Eigenvalues --- 0.03025 0.03219 0.03401 0.04247 0.10405 Eigenvalues --- 0.11111 0.12154 0.12706 0.12802 0.12957 Eigenvalues --- 0.13636 0.14348 0.16053 0.17438 0.18562 Eigenvalues --- 0.21111 0.24131 0.26589 0.37842 0.38575 Eigenvalues --- 0.38620 0.39331 0.39563 0.39736 0.40495 Eigenvalues --- 0.40643 0.40919 0.45033 0.46983 0.54460 Eigenvalues --- 0.59075 0.593861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00053 0.13490 -0.12136 0.00053 -0.12127 R6 R7 R8 R9 R10 1 -0.01814 -0.00947 0.11360 0.43095 0.11171 R11 R12 R13 R14 R15 1 0.22609 0.04977 -0.01812 -0.00948 0.43113 R16 R17 R18 R19 R20 1 0.11162 0.11363 0.22597 0.04993 -0.00966 R21 R22 R23 R24 A1 1 -0.00940 -0.15232 -0.00940 -0.00968 -0.02950 A2 A3 A4 A5 A6 1 0.00390 0.02375 -0.02946 0.02372 0.00389 A7 A8 A9 A10 A11 1 0.05175 0.04393 0.00983 0.05173 0.04388 A12 A13 A14 A15 A16 1 0.00973 0.00821 0.05749 0.06426 0.06431 A17 A18 D1 D2 D3 1 0.05754 0.00821 0.00008 0.00891 -0.00872 D4 D5 D6 D7 D8 1 0.00011 0.09814 -0.18096 0.11130 -0.16781 D9 D10 D11 D12 D13 1 -0.11112 0.16772 -0.09794 0.18090 0.32043 D14 D15 D16 1 0.00000 0.00010 -0.32032 Angle between quadratic step and forces= 66.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047082 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R2 2.63498 0.00010 0.00000 0.00014 0.00014 2.63513 R3 2.58905 -0.00010 0.00000 -0.00010 -0.00010 2.58895 R4 2.03049 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R5 2.58884 0.00004 0.00000 0.00011 0.00011 2.58895 R6 2.02999 0.00005 0.00000 0.00013 0.00013 2.03011 R7 2.02349 -0.00002 0.00000 0.00000 0.00000 2.02349 R8 4.69539 0.00000 0.00000 0.00019 0.00019 4.69558 R9 4.17620 -0.00001 0.00000 -0.00073 -0.00073 4.17547 R10 4.67482 -0.00001 0.00000 -0.00015 -0.00015 4.67467 R11 5.05038 0.00001 0.00000 -0.00131 -0.00131 5.04907 R12 4.50760 0.00004 0.00000 0.00048 0.00048 4.50809 R13 2.03010 -0.00001 0.00000 0.00002 0.00002 2.03011 R14 2.02351 -0.00003 0.00000 -0.00001 -0.00001 2.02349 R15 4.17479 0.00000 0.00000 0.00067 0.00067 4.17547 R16 4.67296 0.00002 0.00000 0.00171 0.00171 4.67466 R17 4.69433 0.00002 0.00000 0.00126 0.00126 4.69558 R18 5.04778 0.00002 0.00000 0.00128 0.00128 5.04907 R19 4.50662 0.00004 0.00000 0.00147 0.00147 4.50808 R20 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R21 2.02907 0.00001 0.00000 0.00005 0.00005 2.02912 R22 2.60012 -0.00011 0.00000 -0.00009 -0.00009 2.60004 R23 2.02912 -0.00002 0.00000 -0.00001 -0.00001 2.02912 R24 2.02355 -0.00003 0.00000 -0.00004 -0.00004 2.02351 A1 2.06432 0.00001 0.00000 -0.00005 -0.00005 2.06427 A2 2.07547 0.00000 0.00000 0.00001 0.00001 2.07547 A3 2.12012 -0.00001 0.00000 -0.00004 -0.00004 2.12008 A4 2.06438 -0.00003 0.00000 -0.00011 -0.00011 2.06427 A5 2.12005 0.00002 0.00000 0.00003 0.00003 2.12008 A6 2.07535 0.00001 0.00000 0.00012 0.00012 2.07547 A7 2.09359 0.00004 0.00000 0.00014 0.00014 2.09373 A8 2.10870 0.00002 0.00000 0.00008 0.00008 2.10878 A9 2.00123 -0.00003 0.00000 -0.00016 -0.00016 2.00107 A10 2.09378 0.00001 0.00000 -0.00005 -0.00005 2.09373 A11 2.10887 -0.00001 0.00000 -0.00010 -0.00010 2.10877 A12 2.00122 0.00000 0.00000 -0.00015 -0.00015 2.00107 A13 2.01019 0.00001 0.00000 -0.00014 -0.00014 2.01004 A14 2.09404 0.00000 0.00000 -0.00007 -0.00007 2.09397 A15 2.09031 -0.00002 0.00000 -0.00021 -0.00021 2.09010 A16 2.09022 0.00000 0.00000 -0.00011 -0.00011 2.09010 A17 2.09410 -0.00002 0.00000 -0.00013 -0.00013 2.09397 A18 2.01017 0.00000 0.00000 -0.00012 -0.00012 2.01004 D1 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D2 -2.90852 -0.00001 0.00000 0.00003 0.00003 -2.90849 D3 2.90868 -0.00001 0.00000 -0.00019 -0.00019 2.90849 D4 0.00039 -0.00002 0.00000 -0.00039 -0.00039 0.00000 D5 -0.09218 -0.00002 0.00000 -0.00051 -0.00051 -0.09269 D6 -2.79429 0.00000 0.00000 0.00031 0.00031 -2.79398 D7 -2.99964 0.00000 0.00000 -0.00008 -0.00008 -2.99972 D8 0.58143 0.00002 0.00000 0.00074 0.00074 0.58217 D9 2.99983 -0.00002 0.00000 -0.00011 -0.00011 2.99972 D10 -0.58217 0.00003 0.00000 0.00000 0.00000 -0.58217 D11 0.09297 -0.00003 0.00000 -0.00028 -0.00028 0.09269 D12 2.79416 0.00002 0.00000 -0.00018 -0.00018 2.79398 D13 2.68056 -0.00005 0.00000 -0.00089 -0.00089 2.67966 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D16 -2.68075 0.00005 0.00000 0.00109 0.00109 -2.67966 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.898000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3701 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,5) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,11) 2.4847 -DE/DX = 0.0 ! ! R9 R(5,12) 2.21 -DE/DX = 0.0 ! ! R10 R(5,13) 2.4738 -DE/DX = 0.0 ! ! R11 R(6,12) 2.6725 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3853 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0743 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R15 R(8,14) 2.2092 -DE/DX = 0.0 ! ! R16 R(8,15) 2.4728 -DE/DX = 0.0 ! ! R17 R(8,16) 2.4841 -DE/DX = 0.0 ! ! R18 R(9,14) 2.6712 -DE/DX = 0.0 ! ! R19 R(10,14) 2.3848 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0737 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3759 -DE/DX = -0.0001 ! ! R23 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2769 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.9154 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4741 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2804 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4699 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.909 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.954 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.8194 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.662 -DE/DX = 0.0 ! ! A10 A(1,8,9) 119.9649 -DE/DX = 0.0 ! ! A11 A(1,8,10) 120.8294 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.6614 -DE/DX = 0.0 ! ! A13 A(11,12,13) 115.1752 -DE/DX = 0.0 ! ! A14 A(11,12,14) 119.9798 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.7661 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.7606 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.983 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1741 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0135 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.6458 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.6548 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0225 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -5.2812 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -160.1009 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -171.8668 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 33.3136 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 171.8775 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -33.3558 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 5.3269 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 160.0936 -DE/DX = 0.0 ! ! D13 D(11,12,14,15) 153.5846 -DE/DX = 0.0 ! ! D14 D(11,12,14,16) -0.0014 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -0.01 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -153.5959 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0134237955,-0.004529801,0.0001281169|H,0.0017373467,0.01457156 88,1.0743324121|C,1.2049526936,0.0032995416,-0.6779367616|H,2.10968913 55,0.0283394956,-0.0988443535|C,1.2729279665,0.2507333118,-2.023643580 6|H,2.2281890622,0.3804292163,-2.4975715294|H,0.4877912861,-0.06483966 1,-2.6798113119|C,-1.1954706284,0.2344322974,-0.650060624|H,-2.1030154 007,0.3523682343,-0.08744695|H,-1.33618059,-0.0767055245,-1.6649465794 |H,1.2166068021,2.7143369409,-1.7055364336|C,0.3577264564,2.2580712478 ,-2.1535753979|H,0.3706860669,2.2151962518,-3.2263791822|C,-0.84430396 06,2.2497957644,-1.4840768481|H,-1.7627133132,2.2006675477,-2.03822835 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 20:27:15 2009.