Entering Link 1 = C:\G03W\l1.exe PID= 1984. 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 21-Mar-2011 ****************************************** %chk=H:\Lab\3d Module\chair_ts_opt_mod_redundant_unfrozen_2.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=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=1,18=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=1,18=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 0. 0. 0. H 0. 0. 1.07601 C 1.19604 0. -0.64862 C -1.20669 -0.28896 -0.65069 H 1.24382 0.13852 -1.71031 H 2.11236 0.17042 -0.11574 H -2.12736 -0.24434 -0.09888 H -1.299 -0.06989 -1.69762 C 0.23189 -2.5188 -1.5581 H 0.21536 -2.52054 -2.63397 C -0.99769 -2.46607 -0.88848 C 1.41551 -2.28815 -0.92796 H -1.03007 -2.69718 0.15945 H -1.901 -2.68762 -1.42609 H 2.33918 -2.28034 -1.47514 H 1.50534 -2.41344 0.13264 The following ModRedundant input section has been read: B 4 11 D B 3 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3606 estimate D2E/DX2 ! ! R3 R(1,4) 1.4011 estimate D2E/DX2 ! ! R4 R(1,11) 2.8047 estimate D2E/DX2 ! ! R5 R(1,12) 2.8461 estimate D2E/DX2 ! ! R6 R(1,16) 2.8475 estimate D2E/DX2 ! ! R7 R(3,5) 1.0718 estimate D2E/DX2 ! ! R8 R(3,6) 1.0736 estimate D2E/DX2 ! ! R9 R(3,9) 2.8462 estimate D2E/DX2 ! ! R10 R(3,12) 2.3156 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,15) 2.6814 estimate D2E/DX2 ! ! R12 R(3,16) 2.5555 estimate D2E/DX2 ! ! R13 R(4,7) 1.0743 estimate D2E/DX2 ! ! R14 R(4,8) 1.0736 estimate D2E/DX2 ! ! R15 R(4,9) 2.8045 estimate D2E/DX2 ! ! R16 R(4,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(4,13) 2.547 estimate D2E/DX2 ! ! R18 R(4,14) 2.6147 estimate D2E/DX2 ! ! R19 R(5,9) 2.8475 estimate D2E/DX2 ! ! R20 R(5,12) 2.5554 estimate D2E/DX2 ! ! R21 R(6,12) 2.6814 estimate D2E/DX2 ! ! R22 R(7,11) 2.6145 estimate D2E/DX2 ! ! R23 R(8,11) 2.547 estimate D2E/DX2 ! ! R24 R(9,10) 1.076 estimate D2E/DX2 ! ! R25 R(9,11) 1.4011 estimate D2E/DX2 ! ! R26 R(9,12) 1.3606 estimate D2E/DX2 ! ! R27 R(11,13) 1.0736 estimate D2E/DX2 ! ! R28 R(11,14) 1.0743 estimate D2E/DX2 ! ! R29 R(12,15) 1.0736 estimate D2E/DX2 ! ! R30 R(12,16) 1.0717 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.6728 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.3914 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.7591 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.9076 estimate D2E/DX2 ! ! A6 A(5,3,6) 115.6652 estimate D2E/DX2 ! ! A7 A(1,4,7) 119.4054 estimate D2E/DX2 ! ! A8 A(1,4,8) 119.0034 estimate D2E/DX2 ! ! A9 A(7,4,8) 114.7544 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.6742 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.4714 estimate D2E/DX2 ! ! A12 A(11,9,12) 122.3925 estimate D2E/DX2 ! ! A13 A(9,11,13) 119.0041 estimate D2E/DX2 ! ! A14 A(9,11,14) 119.4055 estimate D2E/DX2 ! ! A15 A(13,11,14) 114.7535 estimate D2E/DX2 ! ! A16 A(9,12,15) 120.9062 estimate D2E/DX2 ! ! A17 A(9,12,16) 120.758 estimate D2E/DX2 ! ! A18 A(15,12,16) 115.664 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -171.3493 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -10.6615 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 22.7881 estimate D2E/DX2 ! ! D4 D(4,1,3,6) -176.5241 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 15.9896 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 165.5343 estimate D2E/DX2 ! ! D7 D(3,1,4,7) -178.041 estimate D2E/DX2 ! ! D8 D(3,1,4,8) -28.4963 estimate D2E/DX2 ! ! D9 D(10,9,11,13) 165.5298 estimate D2E/DX2 ! ! D10 D(10,9,11,14) 15.9855 estimate D2E/DX2 ! ! D11 D(12,9,11,13) -28.4883 estimate D2E/DX2 ! ! D12 D(12,9,11,14) -178.0326 estimate D2E/DX2 ! ! D13 D(10,9,12,15) -10.6608 estimate D2E/DX2 ! ! D14 D(10,9,12,16) -171.3348 estimate D2E/DX2 ! ! D15 D(11,9,12,15) -176.5361 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 22.7898 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 1.076006 3 6 0 1.196037 0.000000 -0.648620 4 6 0 -1.206691 -0.288964 -0.650689 5 1 0 1.243815 0.138525 -1.710307 6 1 0 2.112362 0.170420 -0.115745 7 1 0 -2.127364 -0.244343 -0.098879 8 1 0 -1.299004 -0.069888 -1.697624 9 6 0 0.231895 -2.518799 -1.558096 10 1 0 0.215357 -2.520536 -2.633972 11 6 0 -0.997688 -2.466071 -0.888476 12 6 0 1.415505 -2.288148 -0.927965 13 1 0 -1.030075 -2.697185 0.159451 14 1 0 -1.900997 -2.687616 -1.426090 15 1 0 2.339182 -2.280344 -1.475136 16 1 0 1.505337 -2.413439 0.132637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360593 2.098771 0.000000 4 C 1.401071 2.126282 2.420043 0.000000 5 H 2.119296 3.054473 1.071752 2.703798 0.000000 6 H 2.122383 2.431333 1.073615 3.393127 1.816045 7 H 2.143632 2.442485 3.377412 1.074301 3.756080 8 H 2.138743 3.063546 2.707494 1.073587 2.551377 9 C 2.970822 3.651932 2.846237 2.804475 2.847546 10 H 3.652026 4.490369 3.355065 3.306894 2.996913 11 C 2.804689 3.306974 3.309301 2.200005 3.533223 12 C 2.846119 3.354873 2.315560 3.309007 2.555441 13 H 2.891589 3.029180 3.589340 2.546968 4.087520 14 H 3.587591 4.134919 4.173651 2.614735 4.237653 15 H 3.584379 4.144884 2.681395 4.149521 2.665720 16 H 2.847511 2.996777 2.555526 3.533000 3.158695 6 7 8 9 10 6 H 0.000000 7 H 4.259998 0.000000 8 H 3.767957 1.809033 0.000000 9 C 3.584471 3.587278 2.891415 0.000000 10 H 4.145038 4.134742 3.029144 1.076005 0.000000 11 C 4.149772 2.614518 2.546999 1.401087 2.126312 12 C 2.681392 4.173301 3.589096 1.360587 2.098767 13 H 4.263073 2.699483 3.228581 2.138774 3.063579 14 H 5.098277 2.789680 2.699746 2.143631 2.442509 15 H 2.811697 5.097982 4.262865 2.122358 2.431302 16 H 2.665801 4.237345 4.087347 2.119276 3.054446 11 12 13 14 15 11 C 0.000000 12 C 2.420066 0.000000 13 H 1.073598 2.707516 0.000000 14 H 1.074280 3.377409 1.809016 0.000000 15 H 3.393136 1.073609 3.767960 4.259977 0.000000 16 H 2.703808 1.071748 2.551381 3.756051 1.816024 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 1.452334 -0.009101 0.311847 2 1 0 1.811749 -0.000618 1.326015 3 6 0 1.130476 -1.204680 -0.252256 4 6 0 1.069946 1.214606 -0.253237 5 1 0 0.901640 -1.273918 -1.297001 6 1 0 1.387803 -2.128910 0.229647 7 1 0 1.377121 2.131052 0.215691 8 1 0 0.933953 1.277181 -1.316336 9 6 0 -1.452277 -0.010151 -0.311866 10 1 0 -1.811825 -0.002006 -1.325989 11 6 0 -1.070972 1.213915 0.253211 12 6 0 -1.129450 -1.205444 0.252277 13 1 0 -0.934976 1.276622 1.316313 14 1 0 -1.379005 2.130066 -0.215682 15 1 0 -1.386142 -2.129882 -0.229554 16 1 0 -0.900661 -1.274455 1.297043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487382 3.5462192 2.2807273 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 226.3317810153 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) = -231.614025479 A.U. after 12 cycles Convg = 0.3103D-08 -V/T = 2.0023 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 -- -11.17453 -11.17384 -11.16577 -11.16495 -11.15418 Alpha occ. eigenvalues -- -11.15415 -1.08648 -1.04139 -0.93644 -0.88138 Alpha occ. eigenvalues -- -0.75652 -0.74708 -0.65257 -0.63828 -0.60223 Alpha occ. eigenvalues -- -0.58051 -0.52980 -0.51571 -0.50195 -0.49432 Alpha occ. eigenvalues -- -0.47756 -0.31022 -0.29317 Alpha virt. eigenvalues -- 0.14687 0.17616 0.28228 0.28799 0.31433 Alpha virt. eigenvalues -- 0.31456 0.32674 0.32952 0.37623 0.38235 Alpha virt. eigenvalues -- 0.38695 0.38788 0.41613 0.53918 0.53975 Alpha virt. eigenvalues -- 0.58487 0.58959 0.87053 0.87519 0.89072 Alpha virt. eigenvalues -- 0.93202 0.98426 1.00425 1.05217 1.06813 Alpha virt. eigenvalues -- 1.06902 1.07990 1.11430 1.13545 1.17380 Alpha virt. eigenvalues -- 1.23568 1.29934 1.30573 1.31849 1.34122 Alpha virt. eigenvalues -- 1.34869 1.38037 1.40233 1.40719 1.43358 Alpha virt. eigenvalues -- 1.46128 1.51507 1.60550 1.63527 1.66575 Alpha virt. eigenvalues -- 1.75557 1.84511 1.96108 2.21319 2.25227 Alpha virt. eigenvalues -- 2.62034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266925 0.405276 0.473590 0.406341 -0.052431 -0.047518 2 H 0.405276 0.462733 -0.041297 -0.039673 0.002200 -0.002100 3 C 0.473590 -0.041297 5.285575 -0.103550 0.399396 0.391707 4 C 0.406341 -0.039673 -0.103550 5.288751 0.000281 0.002893 5 H -0.052431 0.002200 0.399396 0.000281 0.465005 -0.023205 6 H -0.047518 -0.002100 0.391707 0.002893 -0.023205 0.468636 7 H -0.045575 -0.002066 0.003044 0.388337 -0.000007 -0.000056 8 H -0.051584 0.002139 0.000809 0.394442 0.001792 -0.000012 9 C -0.033216 0.000023 -0.027914 -0.034871 -0.003294 0.000354 10 H 0.000023 0.000003 0.000007 0.000259 0.000239 -0.000004 11 C -0.034850 0.000260 -0.015357 0.142380 0.000249 0.000082 12 C -0.027929 0.000007 0.052257 -0.015368 -0.008159 -0.003338 13 H -0.002657 0.000216 0.000290 -0.011262 0.000004 -0.000003 14 H 0.000482 -0.000007 0.000115 -0.007937 -0.000004 0.000000 15 H 0.000354 -0.000004 -0.003339 0.000082 -0.000189 -0.000043 16 H -0.003296 0.000239 -0.008158 0.000250 0.000408 -0.000189 7 8 9 10 11 12 1 C -0.045575 -0.051584 -0.033216 0.000023 -0.034850 -0.027929 2 H -0.002066 0.002139 0.000023 0.000003 0.000260 0.000007 3 C 0.003044 0.000809 -0.027914 0.000007 -0.015357 0.052257 4 C 0.388337 0.394442 -0.034871 0.000259 0.142380 -0.015368 5 H -0.000007 0.001792 -0.003294 0.000239 0.000249 -0.008159 6 H -0.000056 -0.000012 0.000354 -0.000004 0.000082 -0.003338 7 H 0.474218 -0.023830 0.000482 -0.000007 -0.007946 0.000115 8 H -0.023830 0.472814 -0.002659 0.000216 -0.011260 0.000290 9 C 0.000482 -0.002659 5.266924 0.405274 0.406335 0.473594 10 H -0.000007 0.000216 0.405274 0.462727 -0.039670 -0.041296 11 C -0.007946 -0.011260 0.406335 -0.039670 5.288735 -0.103543 12 C 0.000115 0.000290 0.473594 -0.041296 -0.103543 5.285605 13 H -0.000133 0.000450 -0.051580 0.002138 0.394440 0.000809 14 H 0.000043 -0.000133 -0.045575 -0.002065 0.388336 0.003043 15 H 0.000000 -0.000003 -0.047522 -0.002101 0.002893 0.391710 16 H -0.000004 0.000004 -0.052435 0.002200 0.000280 0.399401 13 14 15 16 1 C -0.002657 0.000482 0.000354 -0.003296 2 H 0.000216 -0.000007 -0.000004 0.000239 3 C 0.000290 0.000115 -0.003339 -0.008158 4 C -0.011262 -0.007937 0.000082 0.000250 5 H 0.000004 -0.000004 -0.000189 0.000408 6 H -0.000003 0.000000 -0.000043 -0.000189 7 H -0.000133 0.000043 0.000000 -0.000004 8 H 0.000450 -0.000133 -0.000003 0.000004 9 C -0.051580 -0.045575 -0.047522 -0.052435 10 H 0.002138 -0.002065 -0.002101 0.002200 11 C 0.394440 0.388336 0.002893 0.000280 12 C 0.000809 0.003043 0.391710 0.399401 13 H 0.472813 -0.023832 -0.000012 0.001792 14 H -0.023832 0.474213 -0.000056 -0.000007 15 H -0.000012 -0.000056 0.468649 -0.023208 16 H 0.001792 -0.000007 -0.023208 0.465019 Mulliken atomic charges: 1 1 C -0.253935 2 H 0.212052 3 C -0.407174 4 C -0.411353 5 H 0.217716 6 H 0.212800 7 H 0.213385 8 H 0.216526 9 C -0.253920 10 H 0.212057 11 C -0.411365 12 C -0.407197 13 H 0.216529 14 H 0.213384 15 H 0.212790 16 H 0.217704 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041882 2 H 0.000000 3 C 0.023343 4 C 0.018558 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041863 10 H 0.000000 11 C 0.018548 12 C 0.023298 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.0131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0084 Z= 0.0000 Tot= 0.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7947 YY= -35.6672 ZZ= -36.5651 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1190 YY= 3.0084 ZZ= 2.1106 XY= -0.0039 XZ= 1.9012 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.8395 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.9466 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0570 YYZ= 0.0003 XYZ= -0.2190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3824 YYYY= -308.4342 ZZZZ= -87.2578 XXXY= -0.0291 XXXZ= 13.9035 YYYX= -0.0101 YYYZ= 0.0053 ZZZX= 2.6394 ZZZY= 0.0016 XXYY= -118.2652 XXZZ= -80.7003 YYZZ= -68.8543 XXYZ= 0.0018 YYXZ= 4.1702 ZZXY= -0.0008 N-N= 2.263317810153D+02 E-N=-9.909088279458D+02 KE= 2.310832842393D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143693 0.000028961 0.000079567 2 1 -0.000003806 -0.000006975 -0.000001970 3 6 0.000024022 -0.000472047 -0.000042191 4 6 0.002584235 -0.028417265 -0.003152587 5 1 -0.000002976 -0.000010050 -0.000007996 6 1 -0.000006404 -0.000004860 -0.000008689 7 1 0.000001128 0.000016020 -0.000005822 8 1 0.000011120 0.000008883 -0.000017560 9 6 0.000139000 -0.000027573 -0.000074819 10 1 -0.000009137 0.000013952 0.000001897 11 6 -0.002820934 0.028405721 0.003165323 12 6 -0.000058592 0.000450393 0.000040566 13 1 0.000017141 -0.000006522 0.000009294 14 1 -0.000010686 -0.000005039 -0.000004089 15 1 -0.000002551 0.000008709 0.000005813 16 1 -0.000005253 0.000017691 0.000013262 ------------------------------------------------------------------- Cartesian Forces: Max 0.028417265 RMS 0.005862148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008784297 RMS 0.001986997 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00019906 RMS(Int)= 0.00052322 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00052322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000061 0.000109 -0.000047 2 1 0 0.000111 0.000051 1.075959 3 6 0 1.195897 0.000384 -0.648599 4 6 0 -1.206606 -0.288968 -0.650648 5 1 0 1.243715 0.138513 -1.710193 6 1 0 2.112212 0.170463 -0.115946 7 1 0 -2.127249 -0.244440 -0.098724 8 1 0 -1.299036 -0.069838 -1.697557 9 6 0 0.231977 -2.518893 -1.558050 10 1 0 0.215476 -2.520565 -2.633927 11 6 0 -0.997605 -2.466052 -0.888518 12 6 0 1.415440 -2.288552 -0.927984 13 1 0 -1.030098 -2.697241 0.159384 14 1 0 -1.900906 -2.687499 -1.426247 15 1 0 2.339047 -2.280415 -1.474932 16 1 0 1.505235 -2.413446 0.132523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360383 2.098572 0.000000 4 C 1.401033 2.126233 2.419865 0.000000 5 H 2.119063 3.054236 1.071609 2.703598 0.000000 6 H 2.122176 2.431182 1.073443 3.392865 1.815745 7 H 2.143593 2.442400 3.377218 1.074331 3.755913 8 H 2.138712 3.063504 2.707385 1.073583 2.551304 9 C 2.970947 3.651964 2.846577 2.804544 2.847555 10 H 3.652057 4.490338 3.355285 3.306923 2.996874 11 C 2.804758 3.307003 3.309429 2.199990 3.533047 12 C 2.846460 3.355093 2.316352 3.309136 2.555774 13 H 2.891771 3.029327 3.589578 2.546976 4.087425 14 H 3.587612 4.134952 4.173684 2.614682 4.237406 15 H 3.584261 4.144658 2.681728 4.149332 2.665766 16 H 2.847519 2.996737 2.555860 3.532823 3.158558 6 7 8 9 10 6 H 0.000000 7 H 4.259750 0.000000 8 H 3.767738 1.809057 0.000000 9 C 3.584353 3.587299 2.891598 0.000000 10 H 4.144812 4.134774 3.029291 1.076005 0.000000 11 C 4.149583 2.614465 2.547007 1.401048 2.126262 12 C 2.681725 4.173334 3.589334 1.360378 2.098567 13 H 4.263056 2.699369 3.228592 2.138743 3.063537 14 H 5.098034 2.789639 2.699631 2.143592 2.442423 15 H 2.811601 5.097739 4.262847 2.122151 2.431151 16 H 2.665847 4.237098 4.087252 2.119043 3.054210 11 12 13 14 15 11 C 0.000000 12 C 2.419887 0.000000 13 H 1.073594 2.707408 0.000000 14 H 1.074310 3.377214 1.809040 0.000000 15 H 3.392874 1.073437 3.767741 4.259729 0.000000 16 H 2.703609 1.071605 2.551308 3.755884 1.815724 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 1.452396 -0.009163 0.311855 2 1 0 1.811693 -0.000723 1.326065 3 6 0 1.130870 -1.204566 -0.252303 4 6 0 1.069965 1.214532 -0.253131 5 1 0 0.901751 -1.273805 -1.296840 6 1 0 1.387774 -2.128756 0.229518 7 1 0 1.377060 2.130959 0.215955 8 1 0 0.934104 1.277221 -1.316236 9 6 0 -1.452339 -0.010211 -0.311874 10 1 0 -1.811769 -0.002109 -1.326039 11 6 0 -1.070989 1.213843 0.253105 12 6 0 -1.129846 -1.205328 0.252324 13 1 0 -0.935125 1.276662 1.316213 14 1 0 -1.378941 2.129975 -0.215946 15 1 0 -1.386116 -2.129726 -0.229425 16 1 0 -0.900774 -1.274341 1.296882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493508 3.5455933 2.2805894 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 226.3352679727 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) = -231.614025433 A.U. after 8 cycles Convg = 0.9455D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157629 0.000036794 0.000189985 2 1 -0.000009157 -0.000003033 0.000001964 3 6 0.000036670 -0.000469416 -0.000061187 4 6 0.002457198 -0.028528233 -0.003201134 5 1 -0.000007671 0.000001052 -0.000117554 6 1 0.000093712 0.000026911 0.000068172 7 1 0.000016770 0.000024247 -0.000023399 8 1 0.000009073 0.000020625 -0.000020618 9 6 0.000152444 -0.000032758 -0.000185462 10 1 -0.000013689 0.000009055 -0.000001954 11 6 -0.002966136 0.028490284 0.003215977 12 6 -0.000045352 0.000450289 0.000059357 13 1 0.000017434 -0.000018434 0.000012366 14 1 0.000006524 -0.000010067 0.000013239 15 1 0.000100600 -0.000003365 -0.000072628 16 1 -0.000006050 0.000006048 0.000122874 ------------------------------------------------------------------- Cartesian Forces: Max 0.028528233 RMS 0.005883591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008833400 RMS 0.001998911 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018416 RMS(Int)= 0.00052084 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000045 -0.000082 0.000022 2 1 0 0.000039 -0.000025 1.076028 3 6 0 1.196127 0.000017 -0.648632 4 6 0 -1.206778 -0.289375 -0.650746 5 1 0 1.243918 0.138520 -1.710331 6 1 0 2.112419 0.170520 -0.115795 7 1 0 -2.127514 -0.244380 -0.098709 8 1 0 -1.299057 -0.069901 -1.697770 9 6 0 0.231922 -2.518710 -1.558118 10 1 0 0.215390 -2.520505 -2.633995 11 6 0 -0.997851 -2.465685 -0.888417 12 6 0 1.415596 -2.288148 -0.927954 13 1 0 -1.030127 -2.697183 0.159598 14 1 0 -1.901154 -2.687609 -1.426258 15 1 0 2.339259 -2.280432 -1.475087 16 1 0 1.505437 -2.413414 0.132659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.360649 2.098828 0.000000 4 C 1.401289 2.126471 2.420270 0.000000 5 H 2.119373 3.054542 1.071761 2.704020 0.000000 6 H 2.122414 2.431393 1.073582 3.393338 1.816002 7 H 2.143813 2.442580 3.377682 1.074487 3.756393 8 H 2.138934 3.063738 2.707678 1.073753 2.551532 9 C 2.970699 3.651886 2.846198 2.804125 2.847485 10 H 3.651979 4.490374 3.355077 3.306627 2.996904 11 C 2.804339 3.306707 3.309188 2.199196 3.533123 12 C 2.846080 3.354885 2.315575 3.308895 2.555446 13 H 2.891551 3.029150 3.589475 2.546645 4.087680 14 H 3.587706 4.135103 4.173869 2.614403 4.237827 15 H 3.584391 4.144923 2.681459 4.149485 2.665791 16 H 2.847450 2.996768 2.555531 3.532899 3.158698 6 7 8 9 10 6 H 0.000000 7 H 4.260218 0.000000 8 H 3.768105 1.809359 0.000000 9 C 3.584483 3.587393 2.891378 0.000000 10 H 4.145077 4.134926 3.029113 1.076005 0.000000 11 C 4.149735 2.614186 2.546676 1.401305 2.126500 12 C 2.681457 4.173519 3.589231 1.360643 2.098823 13 H 4.263233 2.699485 3.228738 2.138965 3.063770 14 H 5.098527 2.789801 2.699747 2.143812 2.442603 15 H 2.811814 5.098233 4.263024 2.122389 2.431362 16 H 2.665872 4.237519 4.087507 2.119352 3.054515 11 12 13 14 15 11 C 0.000000 12 C 2.420292 0.000000 13 H 1.073764 2.707701 0.000000 14 H 1.074467 3.377678 1.809342 0.000000 15 H 3.393347 1.073576 3.768108 4.260197 0.000000 16 H 2.704031 1.071757 2.551536 3.756364 1.815981 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 1.452276 -0.009136 0.311825 2 1 0 1.811795 -0.000653 1.325956 3 6 0 1.130468 -1.204770 -0.252325 4 6 0 1.069536 1.214732 -0.253211 5 1 0 0.901555 -1.274019 -1.297062 6 1 0 1.387888 -2.128976 0.229500 7 1 0 1.377166 2.131207 0.215790 8 1 0 0.933832 1.277235 -1.316518 9 6 0 -1.452219 -0.010188 -0.311845 10 1 0 -1.811871 -0.002044 -1.325931 11 6 0 -1.070563 1.214041 0.253184 12 6 0 -1.129441 -1.205535 0.252346 13 1 0 -0.934856 1.276675 1.316495 14 1 0 -1.379052 2.130220 -0.215781 15 1 0 -1.386224 -2.129949 -0.229407 16 1 0 -0.900575 -1.274557 1.297104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480665 3.5468192 2.2808296 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 226.3275225337 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) = -231.614069321 A.U. after 8 cycles Convg = 0.6640D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224743 0.000025986 -0.000015679 2 1 -0.000005184 -0.000009281 -0.000004849 3 6 -0.000145153 -0.000388761 0.000018157 4 6 0.002559021 -0.028441722 -0.003167719 5 1 -0.000008553 -0.000025577 -0.000001042 6 1 0.000014082 -0.000008554 0.000010856 7 1 0.000107834 0.000004251 -0.000092307 8 1 0.000004223 -0.000013254 0.000102577 9 6 0.000219493 -0.000008958 0.000019147 10 1 -0.000010885 0.000015955 0.000004806 11 6 -0.002850242 0.028424876 0.003180861 12 6 -0.000209548 0.000336075 -0.000017299 13 1 0.000004283 0.000013695 -0.000110685 14 1 0.000093153 0.000027178 0.000080798 15 1 0.000016543 0.000016241 -0.000014040 16 1 -0.000013810 0.000031851 0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.028441722 RMS 0.005866967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008750882 RMS 0.001979362 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03363 0.00045 0.01619 0.01787 0.01943 Eigenvalues --- 0.01959 0.01972 0.01999 0.02237 0.02258 Eigenvalues --- 0.02388 0.02434 0.02485 0.02521 0.02582 Eigenvalues --- 0.02826 0.11188 0.13742 0.14204 0.15030 Eigenvalues --- 0.15219 0.15458 0.15512 0.15765 0.15767 Eigenvalues --- 0.15821 0.16144 0.19254 0.32695 0.33293 Eigenvalues --- 0.34072 0.34081 0.34373 0.35183 0.36182 Eigenvalues --- 0.36476 0.36481 0.36801 0.41720 0.43061 Eigenvalues --- 0.47218 0.493601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00024 0.08724 -0.11447 0.16217 -0.14136 R6 R7 R8 R9 R10 1 0.03624 -0.00234 0.00349 -0.14134 -0.33723 R11 R12 R13 R14 R15 1 -0.22340 -0.08624 -0.00710 -0.00271 0.16210 R16 R17 R18 R19 R20 1 0.40871 0.12227 0.22950 0.03625 -0.08624 R21 R22 R23 R24 R25 1 -0.22342 0.22936 0.12227 -0.00024 -0.11446 R26 R27 R28 R29 R30 1 0.08724 -0.00270 -0.00710 0.00349 -0.00234 A1 A2 A3 A4 A5 1 -0.01160 0.01173 0.00036 -0.03089 -0.03097 A6 A7 A8 A9 A10 1 -0.00856 0.06159 0.05605 0.02627 0.01171 A11 A12 A13 A14 A15 1 -0.01160 0.00039 0.05603 0.06157 0.02629 A16 A17 A18 D1 D2 1 -0.03101 -0.03091 -0.00856 0.10504 -0.14363 D3 D4 D5 D6 D7 1 0.10117 -0.14750 -0.16575 0.13760 -0.16502 D8 D9 D10 D11 D12 1 0.13833 0.13758 -0.16574 0.13836 -0.16496 D13 D14 D15 D16 1 -0.14363 0.10506 -0.14754 0.10115 RFO step: Lambda0=3.614484772D-03 Lambda=-8.60357540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.01693733 RMS(Int)= 0.00044027 Iteration 2 RMS(Cart)= 0.00032493 RMS(Int)= 0.00031804 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 -0.00121 -0.00121 2.03215 R2 2.57115 0.00062 0.00000 0.00827 0.00826 2.57940 R3 2.64764 0.00249 0.00000 -0.01112 -0.01117 2.63647 R4 5.30009 -0.00379 0.00000 -0.02659 -0.02642 5.27367 R5 5.37839 -0.00047 0.00000 -0.06433 -0.06453 5.31386 R6 5.38102 -0.00067 0.00000 -0.01645 -0.01626 5.36475 R7 2.02532 0.00014 0.00000 -0.00175 -0.00176 2.02356 R8 2.02884 -0.00034 0.00000 -0.00009 -0.00012 2.02872 R9 5.37861 -0.00048 0.00000 -0.06443 -0.06463 5.31398 R10 4.37577 0.00001 0.00000 -0.13429 -0.13437 4.24140 R11 5.06710 0.00064 0.00000 -0.09784 -0.09779 4.96932 R12 4.82924 -0.00002 0.00000 -0.06386 -0.06393 4.76532 R13 2.03013 0.00201 0.00000 0.00137 0.00141 2.03154 R14 2.02879 0.00180 0.00000 0.00067 0.00069 2.02947 R15 5.29969 -0.00377 0.00000 -0.02640 -0.02623 5.27346 R16 4.15741 -0.00878 0.00000 -0.05019 -0.05020 4.10721 R17 4.81307 -0.00348 0.00000 -0.05505 -0.05508 4.75799 R18 4.94113 -0.00361 0.00000 -0.03760 -0.03766 4.90347 R19 5.38108 -0.00068 0.00000 -0.01648 -0.01629 5.36479 R20 4.82908 -0.00001 0.00000 -0.06379 -0.06386 4.76523 R21 5.06710 0.00063 0.00000 -0.09788 -0.09782 4.96928 R22 4.94072 -0.00360 0.00000 -0.03744 -0.03750 4.90322 R23 4.81313 -0.00348 0.00000 -0.05505 -0.05508 4.75805 R24 2.03335 0.00000 0.00000 -0.00121 -0.00121 2.03215 R25 2.64767 0.00247 0.00000 -0.01114 -0.01119 2.63648 R26 2.57114 0.00063 0.00000 0.00827 0.00826 2.57940 R27 2.02881 0.00179 0.00000 0.00067 0.00068 2.02949 R28 2.03010 0.00204 0.00000 0.00139 0.00143 2.03152 R29 2.02883 -0.00033 0.00000 -0.00009 -0.00012 2.02871 R30 2.02531 0.00014 0.00000 -0.00174 -0.00175 2.02356 A1 2.06771 0.00009 0.00000 0.00056 0.00036 2.06807 A2 2.05378 -0.00005 0.00000 0.00502 0.00481 2.05859 A3 2.13613 -0.00015 0.00000 -0.01396 -0.01427 2.12187 A4 2.10764 0.00016 0.00000 -0.00822 -0.00922 2.09842 A5 2.11024 0.00007 0.00000 -0.01141 -0.01227 2.09797 A6 2.01874 -0.00023 0.00000 -0.00313 -0.00409 2.01465 A7 2.08402 -0.00157 0.00000 -0.00428 -0.00433 2.07968 A8 2.07700 -0.00132 0.00000 -0.00272 -0.00276 2.07424 A9 2.00284 0.00030 0.00000 0.00131 0.00129 2.00413 A10 2.05380 -0.00005 0.00000 0.00501 0.00480 2.05861 A11 2.06772 0.00009 0.00000 0.00056 0.00036 2.06808 A12 2.13615 -0.00015 0.00000 -0.01396 -0.01427 2.12188 A13 2.07701 -0.00132 0.00000 -0.00273 -0.00277 2.07425 A14 2.08402 -0.00157 0.00000 -0.00428 -0.00433 2.07969 A15 2.00283 0.00031 0.00000 0.00132 0.00129 2.00412 A16 2.11021 0.00007 0.00000 -0.01140 -0.01226 2.09795 A17 2.10762 0.00016 0.00000 -0.00822 -0.00922 2.09840 A18 2.01872 -0.00023 0.00000 -0.00312 -0.00409 2.01463 D1 -2.99061 0.00025 0.00000 0.03366 0.03345 -2.95716 D2 -0.18608 0.00022 0.00000 -0.04675 -0.04649 -0.23257 D3 0.39773 0.00079 0.00000 0.07261 0.07228 0.47001 D4 -3.08093 0.00076 0.00000 -0.00780 -0.00766 -3.08859 D5 0.27907 0.00285 0.00000 0.01359 0.01362 0.29269 D6 2.88912 -0.00237 0.00000 0.00230 0.00227 2.89139 D7 -3.10740 0.00233 0.00000 -0.02564 -0.02559 -3.13299 D8 -0.49735 -0.00289 0.00000 -0.03693 -0.03694 -0.53429 D9 2.88904 -0.00237 0.00000 0.00231 0.00228 2.89132 D10 0.27900 0.00285 0.00000 0.01361 0.01364 0.29264 D11 -0.49721 -0.00290 0.00000 -0.03699 -0.03699 -0.53421 D12 -3.10725 0.00232 0.00000 -0.02569 -0.02564 -3.13289 D13 -0.18607 0.00022 0.00000 -0.04675 -0.04649 -0.23255 D14 -2.99036 0.00024 0.00000 0.03358 0.03337 -2.95699 D15 -3.08114 0.00077 0.00000 -0.00772 -0.00758 -3.08872 D16 0.39776 0.00079 0.00000 0.07260 0.07227 0.47003 Item Value Threshold Converged? Maximum Force 0.008784 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.066433 0.001800 NO RMS Displacement 0.016976 0.001200 NO Predicted change in Energy=-1.604477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001191 -0.000968 0.000559 2 1 0 0.004437 -0.000775 1.075911 3 6 0 1.194544 -0.035155 -0.656836 4 6 0 -1.199708 -0.302114 -0.647003 5 1 0 1.233790 0.133120 -1.713625 6 1 0 2.108400 0.152981 -0.125816 7 1 0 -2.120188 -0.255257 -0.093607 8 1 0 -1.291698 -0.083895 -1.694518 9 6 0 0.230572 -2.518111 -1.558631 10 1 0 0.219589 -2.518932 -2.633942 11 6 0 -0.993364 -2.451793 -0.892244 12 6 0 1.407468 -2.253971 -0.919681 13 1 0 -1.025592 -2.682007 0.156254 14 1 0 -1.896103 -2.675443 -1.431453 15 1 0 2.332151 -2.264008 -1.464990 16 1 0 1.494565 -2.410060 0.136116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075367 0.000000 3 C 1.364961 2.102367 0.000000 4 C 1.395159 2.123488 2.409109 0.000000 5 H 2.116975 3.051351 1.070821 2.692402 0.000000 6 H 2.118973 2.427848 1.073551 3.379694 1.812864 7 H 2.136277 2.438558 3.369439 1.075047 3.744925 8 H 2.132034 3.059763 2.694543 1.073951 2.534867 9 C 2.969983 3.650881 2.812037 2.790593 2.838925 10 H 3.650956 4.488921 3.320939 3.297971 2.984789 11 C 2.790707 3.297989 3.268409 2.173439 3.509509 12 C 2.811972 3.320809 2.244453 3.268251 2.521649 13 H 2.874302 3.015913 3.549077 2.517822 4.065242 14 H 3.576893 4.129501 4.138025 2.594805 4.214721 15 H 3.565624 4.122700 2.629648 4.122155 2.648479 16 H 2.838906 2.984686 2.521698 3.509390 3.155520 6 7 8 9 10 6 H 0.000000 7 H 4.248371 0.000000 8 H 3.752014 1.810712 0.000000 9 C 3.565660 3.576713 2.874227 0.000000 10 H 4.122793 4.129417 3.015943 1.075367 0.000000 11 C 4.122281 2.594672 2.517853 1.395166 2.123505 12 C 2.629628 4.137827 3.548958 1.364959 2.102368 13 H 4.235402 2.673890 3.200993 2.132051 3.059782 14 H 5.073531 2.774409 2.674065 2.136276 2.438571 15 H 2.772235 5.073372 4.235311 2.118956 2.427829 16 H 2.648505 4.214545 4.065160 2.116960 3.051333 11 12 13 14 15 11 C 0.000000 12 C 2.409124 0.000000 13 H 1.073959 2.694556 0.000000 14 H 1.075037 3.369441 1.810704 0.000000 15 H 3.379697 1.073547 3.752012 4.248357 0.000000 16 H 2.692407 1.070820 2.534867 3.744907 1.812849 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 1.453691 -0.008140 0.303355 2 1 0 1.819050 -0.005348 1.314750 3 6 0 1.093069 -1.200140 -0.255401 4 6 0 1.056838 1.208695 -0.251882 5 1 0 0.887815 -1.263666 -1.304445 6 1 0 1.369494 -2.123679 0.217014 7 1 0 1.369772 2.124692 0.215821 8 1 0 0.913031 1.271056 -1.314333 9 6 0 -1.453660 -0.008746 -0.303364 10 1 0 -1.819122 -0.006148 -1.314721 11 6 0 -1.057417 1.208301 0.251866 12 6 0 -1.092483 -1.200566 0.255410 13 1 0 -0.913593 1.270738 1.314317 14 1 0 -1.370855 2.124129 -0.215809 15 1 0 -1.368563 -2.124228 -0.216957 16 1 0 -0.887259 -1.263973 1.304466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874577 3.6207207 2.3181377 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 227.5061837496 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) = -231.615299533 A.U. after 11 cycles Convg = 0.5373D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001638622 -0.003850494 0.000134454 2 1 -0.000086925 0.000310096 0.000418813 3 6 0.003300467 -0.000144593 -0.000017364 4 6 0.000228384 -0.020626760 -0.002593679 5 1 0.000412022 -0.000523371 -0.001150699 6 1 0.000905371 -0.000422514 -0.000373829 7 1 -0.000175397 -0.000560141 -0.000780850 8 1 -0.000449317 -0.000393158 0.000212195 9 6 -0.002352437 0.003447861 -0.000100668 10 1 -0.000034471 -0.000316143 -0.000417658 11 6 -0.003668690 0.020299472 0.002628114 12 6 0.003214387 0.000763997 -0.000033335 13 1 -0.000517312 0.000299090 -0.000210566 14 1 -0.000275201 0.000523792 0.000779153 15 1 0.000816508 0.000592689 0.000358180 16 1 0.000321234 0.000600175 0.001147738 ------------------------------------------------------------------- Cartesian Forces: Max 0.020626760 RMS 0.004403057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006948207 RMS 0.001938834 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03507 0.00337 0.01616 0.01791 0.01947 Eigenvalues --- 0.01976 0.01979 0.02007 0.02277 0.02336 Eigenvalues --- 0.02414 0.02453 0.02570 0.02612 0.02759 Eigenvalues --- 0.02965 0.10864 0.13920 0.14099 0.14851 Eigenvalues --- 0.15163 0.15370 0.15466 0.15687 0.15747 Eigenvalues --- 0.15785 0.16119 0.19242 0.32637 0.33183 Eigenvalues --- 0.33880 0.34018 0.34300 0.35146 0.36138 Eigenvalues --- 0.36475 0.36481 0.36773 0.41783 0.43055 Eigenvalues --- 0.47394 0.493121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00074 0.09622 -0.10938 0.13940 -0.16059 R6 R7 R8 R9 R10 1 0.02926 0.00077 0.00512 -0.16056 -0.35338 R11 R12 R13 R14 R15 1 -0.24259 -0.09648 -0.00672 -0.00383 0.13929 R16 R17 R18 R19 R20 1 0.39572 0.11898 0.20994 0.02927 -0.09648 R21 R22 R23 R24 R25 1 -0.24259 0.20978 0.11897 0.00074 -0.10936 R26 R27 R28 R29 R30 1 0.09622 -0.00383 -0.00674 0.00512 0.00077 A1 A2 A3 A4 A5 1 -0.01390 0.00780 0.00861 -0.03640 -0.03056 A6 A7 A8 A9 A10 1 -0.01814 0.06619 0.06039 0.02413 0.00778 A11 A12 A13 A14 A15 1 -0.01390 0.00863 0.06039 0.06616 0.02414 A16 A17 A18 D1 D2 1 -0.03059 -0.03641 -0.01815 0.10332 -0.13519 D3 D4 D5 D6 D7 1 0.09209 -0.14642 -0.16905 0.13847 -0.16130 D8 D9 D10 D11 D12 1 0.14622 0.13846 -0.16904 0.14625 -0.16124 D13 D14 D15 D16 1 -0.13520 0.10333 -0.14646 0.09207 RFO step: Lambda0=1.556122235D-03 Lambda=-6.59038920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02256310 RMS(Int)= 0.00019130 Iteration 2 RMS(Cart)= 0.00017389 RMS(Int)= 0.00007617 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03215 0.00042 0.00000 0.00026 0.00026 2.03241 R2 2.57940 0.00459 0.00000 0.01632 0.01630 2.59570 R3 2.63647 0.00407 0.00000 -0.00143 -0.00144 2.63503 R4 5.27367 -0.00353 0.00000 -0.06882 -0.06879 5.20488 R5 5.31386 -0.00090 0.00000 -0.08340 -0.08337 5.23049 R6 5.36475 0.00018 0.00000 -0.02757 -0.02755 5.33720 R7 2.02356 0.00110 0.00000 0.00208 0.00207 2.02562 R8 2.02872 0.00066 0.00000 0.00204 0.00203 2.03075 R9 5.31398 -0.00090 0.00000 -0.08344 -0.08341 5.23057 R10 4.24140 -0.00103 0.00000 -0.12107 -0.12120 4.12020 R11 4.96932 -0.00027 0.00000 -0.10493 -0.10491 4.86440 R12 4.76532 -0.00016 0.00000 -0.06075 -0.06073 4.70459 R13 2.03154 0.00152 0.00000 0.00143 0.00143 2.03297 R14 2.02947 0.00107 0.00000 -0.00078 -0.00078 2.02869 R15 5.27346 -0.00352 0.00000 -0.06876 -0.06874 5.20472 R16 4.10721 -0.00695 0.00000 -0.06061 -0.06067 4.04654 R17 4.75799 -0.00258 0.00000 -0.04142 -0.04142 4.71658 R18 4.90347 -0.00319 0.00000 -0.06607 -0.06606 4.83741 R19 5.36479 0.00018 0.00000 -0.02758 -0.02756 5.33723 R20 4.76523 -0.00015 0.00000 -0.06071 -0.06069 4.70454 R21 4.96928 -0.00027 0.00000 -0.10491 -0.10490 4.86438 R22 4.90322 -0.00318 0.00000 -0.06599 -0.06599 4.83723 R23 4.75805 -0.00258 0.00000 -0.04145 -0.04144 4.71661 R24 2.03215 0.00042 0.00000 0.00026 0.00026 2.03240 R25 2.63648 0.00406 0.00000 -0.00143 -0.00144 2.63504 R26 2.57940 0.00459 0.00000 0.01632 0.01630 2.59570 R27 2.02949 0.00106 0.00000 -0.00078 -0.00079 2.02870 R28 2.03152 0.00154 0.00000 0.00144 0.00143 2.03296 R29 2.02871 0.00066 0.00000 0.00204 0.00203 2.03074 R30 2.02356 0.00110 0.00000 0.00208 0.00207 2.02562 A1 2.06807 -0.00094 0.00000 -0.00281 -0.00282 2.06525 A2 2.05859 -0.00101 0.00000 -0.00030 -0.00032 2.05827 A3 2.12187 0.00217 0.00000 0.00065 0.00063 2.12250 A4 2.09842 0.00015 0.00000 -0.00428 -0.00450 2.09392 A5 2.09797 0.00095 0.00000 -0.00252 -0.00274 2.09523 A6 2.01465 -0.00068 0.00000 -0.00745 -0.00769 2.00696 A7 2.07968 -0.00043 0.00000 0.00299 0.00299 2.08267 A8 2.07424 -0.00058 0.00000 0.00289 0.00289 2.07713 A9 2.00413 -0.00061 0.00000 -0.00240 -0.00241 2.00172 A10 2.05861 -0.00101 0.00000 -0.00031 -0.00032 2.05829 A11 2.06808 -0.00094 0.00000 -0.00281 -0.00282 2.06525 A12 2.12188 0.00216 0.00000 0.00064 0.00063 2.12251 A13 2.07425 -0.00058 0.00000 0.00289 0.00289 2.07713 A14 2.07969 -0.00043 0.00000 0.00299 0.00299 2.08267 A15 2.00412 -0.00060 0.00000 -0.00239 -0.00240 2.00171 A16 2.09795 0.00095 0.00000 -0.00252 -0.00273 2.09522 A17 2.09840 0.00015 0.00000 -0.00427 -0.00449 2.09391 A18 2.01463 -0.00068 0.00000 -0.00744 -0.00769 2.00694 D1 -2.95716 -0.00036 0.00000 0.02372 0.02365 -2.93351 D2 -0.23257 0.00063 0.00000 -0.01726 -0.01719 -0.24976 D3 0.47001 -0.00106 0.00000 0.03371 0.03363 0.50364 D4 -3.08859 -0.00007 0.00000 -0.00726 -0.00721 -3.09580 D5 0.29269 0.00143 0.00000 -0.00053 -0.00054 0.29216 D6 2.89139 -0.00198 0.00000 0.00570 0.00570 2.89709 D7 -3.13299 0.00213 0.00000 -0.01087 -0.01087 3.13933 D8 -0.53429 -0.00127 0.00000 -0.00464 -0.00463 -0.53893 D9 2.89132 -0.00197 0.00000 0.00572 0.00572 2.89705 D10 0.29264 0.00143 0.00000 -0.00051 -0.00052 0.29212 D11 -0.53421 -0.00128 0.00000 -0.00466 -0.00465 -0.53886 D12 -3.13289 0.00213 0.00000 -0.01089 -0.01090 3.13939 D13 -0.23255 0.00063 0.00000 -0.01726 -0.01719 -0.24975 D14 -2.95699 -0.00037 0.00000 0.02365 0.02359 -2.93340 D15 -3.08872 -0.00006 0.00000 -0.00722 -0.00718 -3.09589 D16 0.47003 -0.00106 0.00000 0.03369 0.03361 0.50364 Item Value Threshold Converged? Maximum Force 0.006948 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.060238 0.001800 NO RMS Displacement 0.022550 0.001200 NO Predicted change in Energy=-1.796018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003615 -0.021286 -0.007512 2 1 0 -0.000368 -0.026201 1.067974 3 6 0 1.202534 -0.066090 -0.663204 4 6 0 -1.200754 -0.317187 -0.658391 5 1 0 1.247135 0.128808 -1.716307 6 1 0 2.113913 0.125568 -0.127039 7 1 0 -2.124421 -0.272638 -0.108658 8 1 0 -1.291381 -0.100002 -1.705817 9 6 0 0.224429 -2.498637 -1.550494 10 1 0 0.210120 -2.494866 -2.625895 11 6 0 -0.997092 -2.437178 -0.880813 12 6 0 1.409483 -2.222094 -0.913391 13 1 0 -1.028183 -2.666134 0.167569 14 1 0 -1.903354 -2.659135 -1.416311 15 1 0 2.332334 -2.236049 -1.463815 16 1 0 1.506892 -2.403268 0.138600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075502 0.000000 3 C 1.373584 2.108446 0.000000 4 C 1.394398 2.122720 2.416375 0.000000 5 H 2.122942 3.054916 1.071914 2.703749 0.000000 6 H 2.125977 2.433367 1.074625 3.386058 1.810273 7 H 2.138043 2.440655 3.379174 1.075803 3.756739 8 H 2.132786 3.060405 2.703295 1.073537 2.548829 9 C 2.927467 3.608303 2.767898 2.754218 2.824339 10 H 3.608353 4.447840 3.276583 3.256366 2.964189 11 C 2.754304 3.256385 3.241569 2.141334 3.509828 12 C 2.767855 3.276497 2.180316 3.241456 2.489533 13 H 2.841763 2.972605 3.525126 2.495905 4.066665 14 H 3.542876 4.089666 4.115531 2.559846 4.217607 15 H 3.533079 4.090829 2.574131 4.100420 2.614184 16 H 2.824326 2.964122 2.489564 3.509740 3.149534 6 7 8 9 10 6 H 0.000000 7 H 4.257040 0.000000 8 H 3.760246 1.809606 0.000000 9 C 3.533105 3.542748 2.841699 0.000000 10 H 4.090891 4.089604 2.972612 1.075502 0.000000 11 C 4.100512 2.559753 2.495923 1.394404 2.122734 12 C 2.574120 4.115393 3.525036 1.373583 2.108446 13 H 4.213451 2.647048 3.188084 2.132799 3.060419 14 H 5.055219 2.730238 2.647166 2.138042 2.440666 15 H 2.722483 5.055106 4.213380 2.125965 2.433353 16 H 2.614202 4.217483 4.066601 2.122934 3.054904 11 12 13 14 15 11 C 0.000000 12 C 2.416386 0.000000 13 H 1.073542 2.703305 0.000000 14 H 1.075795 3.379175 1.809599 0.000000 15 H 3.386062 1.074623 3.760247 4.257031 0.000000 16 H 2.703754 1.071913 2.548832 3.756727 1.810263 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 1.432242 -0.004212 0.302046 2 1 0 1.793414 0.001438 1.315075 3 6 0 1.061147 -1.205537 -0.250983 4 6 0 1.038871 1.210725 -0.257892 5 1 0 0.881247 -1.276923 -1.305279 6 1 0 1.342991 -2.126913 0.224884 7 1 0 1.348843 2.130085 0.206917 8 1 0 0.893649 1.271834 -1.319805 9 6 0 -1.432218 -0.004795 -0.302055 10 1 0 -1.793460 0.000676 -1.315059 11 6 0 -1.039419 1.210336 0.257881 12 6 0 -1.060597 -1.205947 0.250992 13 1 0 -0.894197 1.271517 1.319795 14 1 0 -1.349850 2.129541 -0.206909 15 1 0 -1.342090 -2.127445 -0.224844 16 1 0 -0.880704 -1.277238 1.305294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622188 3.7425642 2.3615308 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 228.5316739372 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) = -231.616881797 A.U. after 11 cycles Convg = 0.3878D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002162664 -0.000652323 -0.001129315 2 1 -0.000049609 0.000179219 0.000299222 3 6 0.000644545 -0.002258609 0.000843866 4 6 0.003054352 -0.015431366 0.000757412 5 1 0.000098955 -0.000407511 -0.000710183 6 1 0.000033664 -0.000102203 -0.000197741 7 1 0.000496910 -0.000164050 -0.000615579 8 1 -0.000256413 -0.000517584 -0.000157091 9 6 -0.002231810 0.000214543 0.001167044 10 1 -0.000020725 -0.000182167 -0.000298516 11 6 0.000043770 0.015736522 -0.000777296 12 6 0.000188868 0.002331689 -0.000851647 13 1 -0.000346718 0.000458892 0.000158430 14 1 0.000459544 0.000262024 0.000604058 15 1 0.000018071 0.000109423 0.000196104 16 1 0.000029259 0.000423501 0.000711232 ------------------------------------------------------------------- Cartesian Forces: Max 0.015736522 RMS 0.003307800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004473146 RMS 0.001126689 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03542 0.00281 0.01616 0.01819 0.01948 Eigenvalues --- 0.01978 0.02003 0.02034 0.02279 0.02369 Eigenvalues --- 0.02437 0.02459 0.02586 0.02642 0.02867 Eigenvalues --- 0.02962 0.10799 0.13999 0.14021 0.14823 Eigenvalues --- 0.15166 0.15363 0.15489 0.15669 0.15735 Eigenvalues --- 0.15784 0.16110 0.19279 0.32572 0.33048 Eigenvalues --- 0.33626 0.33896 0.34206 0.35072 0.36105 Eigenvalues --- 0.36472 0.36481 0.36724 0.41917 0.43008 Eigenvalues --- 0.47315 0.492441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00083 0.09335 -0.11600 0.14772 -0.15546 R6 R7 R8 R9 R10 1 0.02490 0.00192 0.00424 -0.15543 -0.36121 R11 R12 R13 R14 R15 1 -0.24164 -0.10643 -0.00819 -0.00192 0.14762 R16 R17 R18 R19 R20 1 0.38931 0.10102 0.21355 0.02492 -0.10643 R21 R22 R23 R24 R25 1 -0.24165 0.21339 0.10101 0.00084 -0.11598 R26 R27 R28 R29 R30 1 0.09335 -0.00192 -0.00820 0.00424 0.00192 A1 A2 A3 A4 A5 1 -0.01192 0.00970 0.00301 -0.04093 -0.03571 A6 A7 A8 A9 A10 1 -0.02077 0.06364 0.05773 0.02287 0.00969 A11 A12 A13 A14 A15 1 -0.01192 0.00304 0.05772 0.06361 0.02288 A16 A17 A18 D1 D2 1 -0.03574 -0.04093 -0.02077 0.10646 -0.14032 D3 D4 D5 D6 D7 1 0.10181 -0.14497 -0.16543 0.13424 -0.16431 D8 D9 D10 D11 D12 1 0.13536 0.13422 -0.16541 0.13538 -0.16425 D13 D14 D15 D16 1 -0.14032 0.10648 -0.14501 0.10179 RFO step: Lambda0=6.350958430D-04 Lambda=-5.02508863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.01804278 RMS(Int)= 0.00024702 Iteration 2 RMS(Cart)= 0.00020339 RMS(Int)= 0.00015367 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00030 0.00000 0.00027 0.00027 2.03267 R2 2.59570 0.00096 0.00000 0.00765 0.00763 2.60333 R3 2.63503 -0.00066 0.00000 -0.00842 -0.00842 2.62661 R4 5.20488 -0.00223 0.00000 -0.03676 -0.03673 5.16815 R5 5.23049 -0.00018 0.00000 -0.05414 -0.05426 5.17623 R6 5.33720 -0.00053 0.00000 -0.03468 -0.03455 5.30265 R7 2.02562 0.00102 0.00000 0.00297 0.00295 2.02857 R8 2.03075 -0.00013 0.00000 0.00062 0.00060 2.03135 R9 5.23057 -0.00018 0.00000 -0.05415 -0.05427 5.17630 R10 4.12020 -0.00067 0.00000 -0.11600 -0.11607 4.00413 R11 4.86440 0.00007 0.00000 -0.07935 -0.07931 4.78509 R12 4.70459 -0.00055 0.00000 -0.08209 -0.08212 4.62247 R13 2.03297 0.00029 0.00000 -0.00100 -0.00100 2.03198 R14 2.02869 0.00151 0.00000 0.00184 0.00187 2.03056 R15 5.20472 -0.00223 0.00000 -0.03673 -0.03670 5.16801 R16 4.04654 -0.00447 0.00000 -0.07685 -0.07677 3.96977 R17 4.71658 -0.00275 0.00000 -0.08732 -0.08737 4.62921 R18 4.83741 -0.00183 0.00000 -0.05139 -0.05140 4.78601 R19 5.33723 -0.00053 0.00000 -0.03467 -0.03455 5.30268 R20 4.70454 -0.00054 0.00000 -0.08208 -0.08211 4.62243 R21 4.86438 0.00007 0.00000 -0.07934 -0.07930 4.78508 R22 4.83723 -0.00183 0.00000 -0.05135 -0.05136 4.78587 R23 4.71661 -0.00275 0.00000 -0.08733 -0.08737 4.62924 R24 2.03240 0.00030 0.00000 0.00027 0.00027 2.03267 R25 2.63504 -0.00067 0.00000 -0.00843 -0.00842 2.62662 R26 2.59570 0.00096 0.00000 0.00765 0.00763 2.60333 R27 2.02870 0.00150 0.00000 0.00184 0.00186 2.03056 R28 2.03296 0.00030 0.00000 -0.00100 -0.00099 2.03197 R29 2.03074 -0.00012 0.00000 0.00062 0.00060 2.03135 R30 2.02562 0.00102 0.00000 0.00297 0.00295 2.02857 A1 2.06525 0.00002 0.00000 0.00021 0.00012 2.06537 A2 2.05827 -0.00005 0.00000 0.00235 0.00228 2.06055 A3 2.12250 -0.00004 0.00000 -0.00935 -0.00953 2.11297 A4 2.09392 0.00005 0.00000 -0.00708 -0.00754 2.08638 A5 2.09523 0.00018 0.00000 -0.00761 -0.00799 2.08725 A6 2.00696 -0.00028 0.00000 -0.00668 -0.00713 1.99982 A7 2.08267 -0.00052 0.00000 -0.00311 -0.00318 2.07949 A8 2.07713 -0.00059 0.00000 -0.00245 -0.00253 2.07460 A9 2.00172 -0.00022 0.00000 -0.00417 -0.00424 1.99748 A10 2.05829 -0.00006 0.00000 0.00235 0.00228 2.06056 A11 2.06525 0.00002 0.00000 0.00021 0.00012 2.06538 A12 2.12251 -0.00004 0.00000 -0.00935 -0.00953 2.11298 A13 2.07713 -0.00059 0.00000 -0.00245 -0.00254 2.07460 A14 2.08267 -0.00052 0.00000 -0.00311 -0.00318 2.07949 A15 2.00171 -0.00022 0.00000 -0.00417 -0.00424 1.99748 A16 2.09522 0.00018 0.00000 -0.00760 -0.00798 2.08723 A17 2.09391 0.00006 0.00000 -0.00708 -0.00754 2.08637 A18 2.00694 -0.00028 0.00000 -0.00668 -0.00713 1.99981 D1 -2.93351 0.00020 0.00000 0.02800 0.02785 -2.90566 D2 -0.24976 0.00000 0.00000 -0.02666 -0.02651 -0.27628 D3 0.50364 0.00049 0.00000 0.05390 0.05370 0.55734 D4 -3.09580 0.00030 0.00000 -0.00076 -0.00066 -3.09646 D5 0.29216 0.00131 0.00000 0.01143 0.01142 0.30357 D6 2.89709 -0.00145 0.00000 -0.00959 -0.00961 2.88748 D7 3.13933 0.00103 0.00000 -0.01471 -0.01471 3.12462 D8 -0.53893 -0.00173 0.00000 -0.03572 -0.03573 -0.57466 D9 2.89705 -0.00145 0.00000 -0.00958 -0.00960 2.88745 D10 0.29212 0.00131 0.00000 0.01144 0.01143 0.30354 D11 -0.53886 -0.00173 0.00000 -0.03573 -0.03575 -0.57461 D12 3.13939 0.00103 0.00000 -0.01472 -0.01472 3.12467 D13 -0.24975 0.00001 0.00000 -0.02666 -0.02652 -0.27626 D14 -2.93340 0.00019 0.00000 0.02798 0.02782 -2.90557 D15 -3.09589 0.00030 0.00000 -0.00074 -0.00064 -3.09653 D16 0.50364 0.00049 0.00000 0.05389 0.05370 0.55734 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.058372 0.001800 NO RMS Displacement 0.018069 0.001200 NO Predicted change in Energy=-1.556752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004686 -0.024470 -0.005043 2 1 0 0.000793 -0.017935 1.070567 3 6 0 1.202574 -0.096979 -0.664675 4 6 0 -1.194848 -0.337963 -0.650936 5 1 0 1.244327 0.112623 -1.716660 6 1 0 2.112344 0.110328 -0.130966 7 1 0 -2.118019 -0.286016 -0.102051 8 1 0 -1.288246 -0.122826 -1.699554 9 6 0 0.222734 -2.495729 -1.552943 10 1 0 0.212808 -2.502750 -2.628517 11 6 0 -0.995391 -2.415664 -0.888326 12 6 0 1.403620 -2.191781 -0.911876 13 1 0 -1.029575 -2.643146 0.161291 14 1 0 -1.899739 -2.644769 -1.422995 15 1 0 2.327934 -2.221387 -1.459842 16 1 0 1.501039 -2.387924 0.139021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.377624 2.112248 0.000000 4 C 1.389943 2.120271 2.409542 0.000000 5 H 2.123313 3.054841 1.073475 2.699697 0.000000 6 H 2.125051 2.432855 1.074943 3.377699 1.807729 7 H 2.131665 2.436445 3.373221 1.075276 3.751165 8 H 2.128043 3.057154 2.697374 1.074526 2.543551 9 C 2.924865 3.615456 2.739180 2.734796 2.806057 10 H 3.615494 4.461220 3.259455 3.252479 2.955620 11 C 2.734867 3.252499 3.202713 2.100709 3.477745 12 C 2.739144 3.259388 2.118897 3.202619 2.446084 13 H 2.817008 2.963136 3.485352 2.449673 4.036284 14 H 3.530975 4.090249 4.085417 2.532647 4.192206 15 H 3.519091 4.083351 2.532160 4.075734 2.586071 16 H 2.806043 2.955565 2.446106 3.477669 3.124450 6 7 8 9 10 6 H 0.000000 7 H 4.248988 0.000000 8 H 3.752178 1.807531 0.000000 9 C 3.519116 3.530869 2.816952 0.000000 10 H 4.083402 4.090195 2.963136 1.075643 0.000000 11 C 4.075813 2.532572 2.449686 1.389947 2.120281 12 C 2.532156 4.085302 3.485277 1.377623 2.112248 13 H 4.187922 2.609621 3.143511 2.128052 3.057164 14 H 5.035545 2.712242 2.609713 2.131663 2.436454 15 H 2.692449 5.035450 4.187861 2.125042 2.432843 16 H 2.586088 4.192101 4.036228 2.123306 3.054831 11 12 13 14 15 11 C 0.000000 12 C 2.409550 0.000000 13 H 1.074529 2.697379 0.000000 14 H 1.075270 3.373221 1.807526 0.000000 15 H 3.377701 1.074942 3.752176 4.248980 0.000000 16 H 2.699699 1.073474 2.543549 3.751154 1.807720 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 1.433782 -0.002937 0.288102 2 1 0 1.817686 -0.000611 1.292902 3 6 0 1.028721 -1.202730 -0.254365 4 6 0 1.018432 1.206789 -0.255945 5 1 0 0.850445 -1.272688 -1.310619 6 1 0 1.330148 -2.124031 0.210231 7 1 0 1.340556 2.124935 0.201726 8 1 0 0.858308 1.270844 -1.316541 9 6 0 -1.433763 -0.003504 -0.288110 10 1 0 -1.817718 -0.001357 -1.292889 11 6 0 -1.018957 1.206414 0.255936 12 6 0 -1.028196 -1.203118 0.254372 13 1 0 -0.858840 1.270542 1.316531 14 1 0 -1.341511 2.124409 -0.201720 15 1 0 -1.329274 -2.124545 -0.210197 16 1 0 -0.849919 -1.272985 1.310631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951027 3.8276706 2.3971885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7219652639 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) = -231.618176790 A.U. after 11 cycles Convg = 0.7193D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824978 -0.002612044 0.000407453 2 1 0.000045376 0.000099336 0.000228034 3 6 0.002837101 -0.001415715 -0.001781396 4 6 0.000474983 -0.008834051 -0.002273578 5 1 0.000116194 -0.000151914 0.000163918 6 1 0.000352510 -0.000235814 -0.000272423 7 1 -0.000259162 -0.000738662 -0.000424573 8 1 -0.000417322 -0.000133027 0.000558435 9 6 -0.002299170 0.002202854 -0.000372885 10 1 0.000058649 -0.000086336 -0.000228976 11 6 -0.001178655 0.008770148 0.002282439 12 6 0.002542809 0.001931138 0.001738474 13 1 -0.000442313 0.000049491 -0.000554057 14 1 -0.000394049 0.000679737 0.000426616 15 1 0.000306085 0.000301068 0.000266301 16 1 0.000081942 0.000173793 -0.000163781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834051 RMS 0.002127967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003386341 RMS 0.001073203 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03619 0.00449 0.01613 0.01829 0.01951 Eigenvalues --- 0.01981 0.02008 0.02098 0.02298 0.02421 Eigenvalues --- 0.02474 0.02498 0.02626 0.02728 0.02896 Eigenvalues --- 0.03152 0.10413 0.13881 0.13973 0.14650 Eigenvalues --- 0.15040 0.15285 0.15419 0.15604 0.15687 Eigenvalues --- 0.15772 0.16075 0.19142 0.32449 0.32919 Eigenvalues --- 0.33550 0.33791 0.34174 0.35032 0.36090 Eigenvalues --- 0.36472 0.36481 0.36730 0.41946 0.42993 Eigenvalues --- 0.47332 0.491931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00089 -0.09740 0.11223 -0.12898 0.17282 R6 R7 R8 R9 R10 1 -0.01862 -0.00065 -0.00476 0.17281 0.37762 R11 R12 R13 R14 R15 1 0.25925 0.11079 0.00668 0.00381 -0.12891 R16 R17 R18 R19 R20 1 -0.37346 -0.09938 -0.19237 -0.01863 0.11078 R21 R22 R23 R24 R25 1 0.25928 -0.19224 -0.09937 -0.00089 0.11221 R26 R27 R28 R29 R30 1 -0.09741 0.00381 0.00668 -0.00476 -0.00065 A1 A2 A3 A4 A5 1 0.01280 -0.00895 -0.00461 0.04521 0.03787 A6 A7 A8 A9 A10 1 0.02638 -0.06510 -0.06104 -0.02353 -0.00893 A11 A12 A13 A14 A15 1 0.01279 -0.00463 -0.06103 -0.06508 -0.02354 A16 A17 A18 D1 D2 1 0.03790 0.04521 0.02638 -0.10508 0.13960 D3 D4 D5 D6 D7 1 -0.10087 0.14382 0.16413 -0.13307 0.16380 D8 D9 D10 D11 D12 1 -0.13340 -0.13306 0.16411 -0.13342 0.16375 D13 D14 D15 D16 1 0.13961 -0.10509 0.14385 -0.10085 RFO step: Lambda0=1.376906564D-04 Lambda=-3.04855502D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02260835 RMS(Int)= 0.00016126 Iteration 2 RMS(Cart)= 0.00011269 RMS(Int)= 0.00004996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00023 0.00000 0.00028 0.00028 2.03295 R2 2.60333 0.00338 0.00000 0.01089 0.01087 2.61421 R3 2.62661 0.00204 0.00000 0.00305 0.00304 2.62965 R4 5.16815 -0.00201 0.00000 -0.08178 -0.08178 5.08637 R5 5.17623 -0.00084 0.00000 -0.08015 -0.08011 5.09612 R6 5.30265 0.00023 0.00000 -0.02926 -0.02928 5.27338 R7 2.02857 -0.00034 0.00000 -0.00088 -0.00088 2.02769 R8 2.03135 0.00046 0.00000 0.00162 0.00163 2.03298 R9 5.17630 -0.00085 0.00000 -0.08023 -0.08020 5.09611 R10 4.00413 -0.00106 0.00000 -0.09943 -0.09946 3.90467 R11 4.78509 -0.00061 0.00000 -0.08745 -0.08747 4.69762 R12 4.62247 0.00019 0.00000 -0.03980 -0.03978 4.58269 R13 2.03198 0.00101 0.00000 0.00190 0.00190 2.03388 R14 2.03056 -0.00008 0.00000 -0.00220 -0.00220 2.02836 R15 5.16801 -0.00200 0.00000 -0.08161 -0.08161 5.08640 R16 3.96977 -0.00313 0.00000 -0.08892 -0.08891 3.88085 R17 4.62921 -0.00088 0.00000 -0.03931 -0.03931 4.58990 R18 4.78601 -0.00180 0.00000 -0.09568 -0.09569 4.69032 R19 5.30268 0.00023 0.00000 -0.02929 -0.02931 5.27337 R20 4.62243 0.00019 0.00000 -0.03975 -0.03974 4.58269 R21 4.78508 -0.00061 0.00000 -0.08749 -0.08750 4.69758 R22 4.78587 -0.00180 0.00000 -0.09553 -0.09554 4.69032 R23 4.62924 -0.00088 0.00000 -0.03931 -0.03930 4.58993 R24 2.03267 0.00023 0.00000 0.00028 0.00028 2.03295 R25 2.62662 0.00203 0.00000 0.00304 0.00303 2.62965 R26 2.60333 0.00339 0.00000 0.01089 0.01087 2.61420 R27 2.03056 -0.00008 0.00000 -0.00220 -0.00220 2.02836 R28 2.03197 0.00102 0.00000 0.00190 0.00191 2.03388 R29 2.03135 0.00046 0.00000 0.00162 0.00163 2.03297 R30 2.02857 -0.00034 0.00000 -0.00088 -0.00088 2.02769 A1 2.06537 -0.00065 0.00000 -0.00228 -0.00232 2.06305 A2 2.06055 -0.00041 0.00000 0.00067 0.00063 2.06118 A3 2.11297 0.00122 0.00000 -0.00253 -0.00254 2.11043 A4 2.08638 0.00005 0.00000 -0.00379 -0.00393 2.08245 A5 2.08725 0.00036 0.00000 -0.00382 -0.00397 2.08327 A6 1.99982 -0.00026 0.00000 -0.00643 -0.00660 1.99323 A7 2.07949 -0.00005 0.00000 -0.00098 -0.00100 2.07849 A8 2.07460 0.00001 0.00000 0.00088 0.00087 2.07546 A9 1.99748 -0.00053 0.00000 -0.00555 -0.00557 1.99191 A10 2.06056 -0.00042 0.00000 0.00067 0.00062 2.06118 A11 2.06538 -0.00064 0.00000 -0.00228 -0.00232 2.06305 A12 2.11298 0.00122 0.00000 -0.00254 -0.00255 2.11043 A13 2.07460 0.00001 0.00000 0.00088 0.00086 2.07546 A14 2.07949 -0.00005 0.00000 -0.00098 -0.00100 2.07850 A15 1.99748 -0.00053 0.00000 -0.00555 -0.00557 1.99191 A16 2.08723 0.00036 0.00000 -0.00381 -0.00396 2.08327 A17 2.08637 0.00005 0.00000 -0.00379 -0.00392 2.08245 A18 1.99981 -0.00026 0.00000 -0.00642 -0.00659 1.99322 D1 -2.90566 -0.00022 0.00000 0.01444 0.01442 -2.89124 D2 -0.27628 0.00004 0.00000 -0.01782 -0.01778 -0.29406 D3 0.55734 -0.00071 0.00000 0.02889 0.02885 0.58619 D4 -3.09646 -0.00045 0.00000 -0.00337 -0.00336 -3.09982 D5 0.30357 0.00038 0.00000 0.00653 0.00653 0.31011 D6 2.88748 -0.00088 0.00000 -0.00614 -0.00613 2.88135 D7 3.12462 0.00083 0.00000 -0.00840 -0.00840 3.11622 D8 -0.57466 -0.00044 0.00000 -0.02107 -0.02106 -0.59572 D9 2.88745 -0.00088 0.00000 -0.00612 -0.00611 2.88133 D10 0.30354 0.00039 0.00000 0.00654 0.00655 0.31009 D11 -0.57461 -0.00044 0.00000 -0.02111 -0.02111 -0.59571 D12 3.12467 0.00083 0.00000 -0.00845 -0.00845 3.11622 D13 -0.27626 0.00004 0.00000 -0.01782 -0.01778 -0.29405 D14 -2.90557 -0.00023 0.00000 0.01439 0.01437 -2.89120 D15 -3.09653 -0.00044 0.00000 -0.00331 -0.00330 -3.09983 D16 0.55734 -0.00071 0.00000 0.02890 0.02885 0.58619 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.055929 0.001800 NO RMS Displacement 0.022640 0.001200 NO Predicted change in Energy=-1.204326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004683 -0.044618 -0.015115 2 1 0 0.001239 -0.047532 1.060656 3 6 0 1.208268 -0.121791 -0.675818 4 6 0 -1.194122 -0.360144 -0.664803 5 1 0 1.252043 0.110110 -1.722553 6 1 0 2.115948 0.090359 -0.138729 7 1 0 -2.118694 -0.312704 -0.115894 8 1 0 -1.291568 -0.131584 -1.709012 9 6 0 0.219060 -2.475970 -1.542840 10 1 0 0.207742 -2.473616 -2.618569 11 6 0 -0.998677 -2.393704 -0.874435 12 6 0 1.404660 -2.166361 -0.900792 13 1 0 -1.034327 -2.635142 0.170815 14 1 0 -1.905284 -2.618604 -1.409098 15 1 0 2.327801 -2.201114 -1.452115 16 1 0 1.508264 -2.383975 0.144797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075792 0.000000 3 C 1.383378 2.116076 0.000000 4 C 1.391552 2.122222 2.414210 0.000000 5 H 2.125710 3.055424 1.073009 2.706233 0.000000 6 H 2.128515 2.435064 1.075805 3.381756 1.804223 7 H 2.133323 2.438996 3.379147 1.076283 3.757923 8 H 2.129066 3.057691 2.704951 1.073362 2.555104 9 C 2.880188 3.566925 2.696743 2.691608 2.790549 10 H 3.566950 4.411942 3.210361 3.201436 2.927294 11 C 2.691591 3.201396 3.173585 2.053659 3.471906 12 C 2.696751 3.210344 2.066265 3.173607 2.425057 13 H 2.793842 2.925738 3.473177 2.428870 4.043357 14 H 3.490111 4.042886 4.057829 2.482009 4.184835 15 H 3.486535 4.045347 2.485876 4.051293 2.563621 16 H 2.790551 2.927267 2.425054 3.471921 3.126197 6 7 8 9 10 6 H 0.000000 7 H 4.253842 0.000000 8 H 3.758485 1.804152 0.000000 9 C 3.486511 3.490127 2.793878 0.000000 10 H 4.045346 4.042923 2.925806 1.075791 0.000000 11 C 4.051262 2.482012 2.428887 1.391551 2.122224 12 C 2.485851 4.057848 3.473209 1.383377 2.116076 13 H 4.177129 2.579103 3.141293 2.129067 3.057693 14 H 5.012248 2.652375 2.579120 2.133323 2.439000 15 H 2.649663 5.012274 4.177174 2.128513 2.435061 16 H 2.563590 4.184847 4.043381 2.125707 3.055419 11 12 13 14 15 11 C 0.000000 12 C 2.414210 0.000000 13 H 1.073364 2.704951 0.000000 14 H 1.076281 3.379146 1.804152 0.000000 15 H 3.381754 1.075804 3.758482 4.253840 0.000000 16 H 2.706230 1.073009 2.555099 3.757919 1.804219 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 1.410802 -0.001451 0.288973 2 1 0 1.783586 0.001226 1.298107 3 6 0 1.001411 -1.206341 -0.253589 4 6 0 0.993788 1.207852 -0.258844 5 1 0 0.848014 -1.280363 -1.312994 6 1 0 1.307368 -2.126097 0.213096 7 1 0 1.311056 2.127727 0.201107 8 1 0 0.850552 1.274728 -1.320502 9 6 0 -1.410804 -0.001190 -0.288971 10 1 0 -1.783622 0.001558 -1.298092 11 6 0 -0.993550 1.208030 0.258843 12 6 0 -1.001643 -1.206160 0.253585 13 1 0 -0.850281 1.274876 1.320500 14 1 0 -1.310647 2.127968 -0.201099 15 1 0 -1.307795 -2.125854 -0.213091 16 1 0 -0.848254 -1.280212 1.312988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5754317 3.9642669 2.4468711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9503336598 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) = -231.619055998 A.U. after 11 cycles Convg = 0.5084D-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 -0.001291775 0.001341484 -0.000100381 2 1 -0.000093916 0.000114683 0.000049770 3 6 0.000344579 -0.000659988 0.001590818 4 6 0.001537405 -0.005795353 0.002219577 5 1 0.000003108 -0.000448816 -0.000665475 6 1 -0.000198862 0.000111783 -0.000140785 7 1 0.000370061 0.000158888 -0.000332540 8 1 -0.000106299 -0.000463775 -0.000640922 9 6 -0.001009568 -0.001566038 0.000117627 10 1 -0.000071356 -0.000129462 -0.000048736 11 6 0.000360528 0.005979485 -0.002232345 12 6 0.000184876 0.000710622 -0.001593209 13 1 -0.000183370 0.000435152 0.000641450 14 1 0.000398149 -0.000085102 0.000325972 15 1 -0.000170693 -0.000146137 0.000142882 16 1 -0.000072866 0.000442577 0.000666298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979485 RMS 0.001430090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001716256 RMS 0.000628701 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03578 0.00363 0.01613 0.01840 0.01951 Eigenvalues --- 0.01983 0.02015 0.02143 0.02308 0.02459 Eigenvalues --- 0.02482 0.02556 0.02648 0.02786 0.03039 Eigenvalues --- 0.03413 0.10378 0.13816 0.14034 0.14613 Eigenvalues --- 0.15026 0.15299 0.15413 0.15577 0.15669 Eigenvalues --- 0.15765 0.16070 0.19211 0.32362 0.32759 Eigenvalues --- 0.33225 0.33624 0.34099 0.34932 0.36041 Eigenvalues --- 0.36471 0.36481 0.36708 0.42046 0.42930 Eigenvalues --- 0.47394 0.491401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00084 0.09614 -0.11427 0.14350 -0.16024 R6 R7 R8 R9 R10 1 0.01946 0.00204 0.00414 -0.16021 -0.36855 R11 R12 R13 R14 R15 1 -0.24990 -0.11224 -0.00742 -0.00237 0.14338 R16 R17 R18 R19 R20 1 0.38387 0.09782 0.20669 0.01948 -0.11225 R21 R22 R23 R24 R25 1 -0.24991 0.20652 0.09781 0.00085 -0.11425 R26 R27 R28 R29 R30 1 0.09614 -0.00237 -0.00744 0.00414 0.00203 A1 A2 A3 A4 A5 1 -0.01184 0.00884 0.00385 -0.04738 -0.03968 A6 A7 A8 A9 A10 1 -0.02820 0.06639 0.06128 0.02509 0.00882 A11 A12 A13 A14 A15 1 -0.01184 0.00388 0.06126 0.06636 0.02511 A16 A17 A18 D1 D2 1 -0.03970 -0.04738 -0.02819 0.10351 -0.13714 D3 D4 D5 D6 D7 1 0.09905 -0.14161 -0.16411 0.13275 -0.16351 D8 D9 D10 D11 D12 1 0.13335 0.13274 -0.16409 0.13338 -0.16345 D13 D14 D15 D16 1 -0.13715 0.10353 -0.14165 0.09903 RFO step: Lambda0=8.577582269D-05 Lambda=-1.41176898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.02144232 RMS(Int)= 0.00028666 Iteration 2 RMS(Cart)= 0.00026989 RMS(Int)= 0.00011257 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00005 0.00000 0.00001 0.00001 2.03297 R2 2.61421 0.00004 0.00000 0.00747 0.00746 2.62166 R3 2.62965 -0.00109 0.00000 -0.00425 -0.00419 2.62546 R4 5.08637 -0.00012 0.00000 -0.02367 -0.02372 5.06265 R5 5.09612 0.00080 0.00000 -0.03274 -0.03289 5.06324 R6 5.27338 -0.00041 0.00000 -0.04043 -0.04027 5.23311 R7 2.02769 0.00103 0.00000 0.00376 0.00374 2.03144 R8 2.03298 -0.00041 0.00000 -0.00025 -0.00026 2.03272 R9 5.09611 0.00080 0.00000 -0.03262 -0.03276 5.06334 R10 3.90467 -0.00007 0.00000 -0.10077 -0.10071 3.80396 R11 4.69762 0.00033 0.00000 -0.06370 -0.06369 4.63394 R12 4.58269 -0.00068 0.00000 -0.09825 -0.09831 4.48438 R13 2.03388 -0.00029 0.00000 -0.00122 -0.00123 2.03265 R14 2.02836 0.00147 0.00000 0.00336 0.00341 2.03177 R15 5.08640 -0.00012 0.00000 -0.02390 -0.02395 5.06245 R16 3.88085 -0.00152 0.00000 -0.08112 -0.08093 3.79992 R17 4.58990 -0.00172 0.00000 -0.10468 -0.10477 4.48513 R18 4.69032 -0.00033 0.00000 -0.05575 -0.05573 4.63458 R19 5.27337 -0.00041 0.00000 -0.04040 -0.04023 5.23314 R20 4.58269 -0.00068 0.00000 -0.09831 -0.09837 4.48433 R21 4.69758 0.00034 0.00000 -0.06355 -0.06354 4.63404 R22 4.69032 -0.00033 0.00000 -0.05588 -0.05586 4.63446 R23 4.58993 -0.00172 0.00000 -0.10476 -0.10485 4.48508 R24 2.03295 0.00005 0.00000 0.00001 0.00001 2.03297 R25 2.62965 -0.00109 0.00000 -0.00424 -0.00418 2.62547 R26 2.61420 0.00004 0.00000 0.00747 0.00746 2.62166 R27 2.02836 0.00147 0.00000 0.00336 0.00341 2.03177 R28 2.03388 -0.00029 0.00000 -0.00123 -0.00124 2.03264 R29 2.03297 -0.00041 0.00000 -0.00025 -0.00025 2.03272 R30 2.02769 0.00103 0.00000 0.00376 0.00374 2.03143 A1 2.06305 0.00031 0.00000 0.00048 0.00039 2.06344 A2 2.06118 0.00014 0.00000 0.00146 0.00141 2.06258 A3 2.11043 -0.00055 0.00000 -0.01004 -0.01026 2.10017 A4 2.08245 -0.00007 0.00000 -0.00722 -0.00751 2.07494 A5 2.08327 0.00008 0.00000 -0.00539 -0.00558 2.07769 A6 1.99323 -0.00009 0.00000 -0.00671 -0.00695 1.98628 A7 2.07849 -0.00016 0.00000 -0.00191 -0.00195 2.07655 A8 2.07546 -0.00035 0.00000 -0.00259 -0.00268 2.07278 A9 1.99191 -0.00008 0.00000 -0.00506 -0.00512 1.98679 A10 2.06118 0.00014 0.00000 0.00147 0.00141 2.06259 A11 2.06305 0.00031 0.00000 0.00048 0.00039 2.06345 A12 2.11043 -0.00055 0.00000 -0.01004 -0.01026 2.10017 A13 2.07546 -0.00035 0.00000 -0.00258 -0.00268 2.07279 A14 2.07850 -0.00016 0.00000 -0.00191 -0.00195 2.07655 A15 1.99191 -0.00008 0.00000 -0.00506 -0.00512 1.98679 A16 2.08327 0.00008 0.00000 -0.00540 -0.00559 2.07768 A17 2.08245 -0.00007 0.00000 -0.00722 -0.00750 2.07494 A18 1.99322 -0.00009 0.00000 -0.00671 -0.00695 1.98627 D1 -2.89124 0.00014 0.00000 0.02065 0.02051 -2.87073 D2 -0.29406 -0.00005 0.00000 -0.02029 -0.02021 -0.31427 D3 0.58619 0.00046 0.00000 0.04743 0.04726 0.63345 D4 -3.09982 0.00027 0.00000 0.00649 0.00654 -3.09328 D5 0.31011 0.00053 0.00000 0.00775 0.00772 0.31783 D6 2.88135 -0.00060 0.00000 -0.01193 -0.01199 2.86936 D7 3.11622 0.00025 0.00000 -0.01918 -0.01920 3.09702 D8 -0.59572 -0.00088 0.00000 -0.03886 -0.03891 -0.63464 D9 2.88133 -0.00060 0.00000 -0.01192 -0.01198 2.86936 D10 0.31009 0.00053 0.00000 0.00776 0.00773 0.31782 D11 -0.59571 -0.00088 0.00000 -0.03884 -0.03889 -0.63460 D12 3.11622 0.00024 0.00000 -0.01916 -0.01918 3.09704 D13 -0.29405 -0.00005 0.00000 -0.02030 -0.02022 -0.31427 D14 -2.89120 0.00014 0.00000 0.02065 0.02051 -2.87070 D15 -3.09983 0.00027 0.00000 0.00646 0.00651 -3.09332 D16 0.58619 0.00046 0.00000 0.04741 0.04724 0.63344 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.054111 0.001800 NO RMS Displacement 0.021469 0.001200 NO Predicted change in Energy=-6.153853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005559 -0.042092 -0.008457 2 1 0 0.000904 -0.027499 1.067224 3 6 0 1.208875 -0.149260 -0.670522 4 6 0 -1.188384 -0.382579 -0.652848 5 1 0 1.251324 0.085279 -1.718755 6 1 0 2.115697 0.076819 -0.137961 7 1 0 -2.113238 -0.330830 -0.106084 8 1 0 -1.289631 -0.160219 -1.699887 9 6 0 0.218527 -2.478601 -1.549492 10 1 0 0.211108 -2.493271 -2.625165 11 6 0 -0.997603 -2.370662 -0.886442 12 6 0 1.399834 -2.139263 -0.906040 13 1 0 -1.038125 -2.606786 0.161692 14 1 0 -1.903611 -2.599861 -1.418973 15 1 0 2.324879 -2.187803 -1.452847 16 1 0 1.502673 -2.359761 0.141053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075799 0.000000 3 C 1.387323 2.119853 0.000000 4 C 1.389333 2.121116 2.408651 0.000000 5 H 2.126288 3.055805 1.074990 2.703188 0.000000 6 H 2.128530 2.436329 1.075667 3.375367 1.801700 7 H 2.129603 2.436854 3.374610 1.075632 3.754215 8 H 2.126906 3.056141 2.702267 1.075168 2.552857 9 C 2.891640 3.592000 2.679404 2.678932 2.769260 10 H 3.591989 4.444991 3.211005 3.209927 2.924474 11 C 2.679038 3.210021 3.138438 2.010830 3.432501 12 C 2.679349 3.210969 2.012969 3.138298 2.373004 13 H 2.769982 2.924430 3.432350 2.373426 4.003109 14 H 3.483438 4.052826 4.031525 2.452516 4.153729 15 H 3.481563 4.051978 2.452173 4.030117 2.527870 16 H 2.769243 2.924473 2.373033 3.432392 3.082253 6 7 8 9 10 6 H 0.000000 7 H 4.248656 0.000000 8 H 3.753939 1.802122 0.000000 9 C 3.481644 3.483314 2.769848 0.000000 10 H 4.052037 4.052716 2.924293 1.075799 0.000000 11 C 4.030263 2.452451 2.373401 1.389337 2.121125 12 C 2.452229 4.031381 3.432205 1.387323 2.119854 13 H 4.151882 2.531313 3.084546 2.126913 3.056149 14 H 4.996043 2.629852 2.531351 2.129604 2.436863 15 H 2.627012 4.995898 4.151724 2.128526 2.436323 16 H 2.527957 4.153606 4.003000 2.126287 3.055802 11 12 13 14 15 11 C 0.000000 12 C 2.408657 0.000000 13 H 1.075167 2.702272 0.000000 14 H 1.075627 3.374611 1.802115 0.000000 15 H 3.375372 1.075669 3.753943 4.248655 0.000000 16 H 2.703192 1.074989 2.552862 3.754211 1.801697 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 1.420579 0.000389 0.269028 2 1 0 1.827424 0.001138 1.264929 3 6 0 0.974040 -1.203420 -0.256436 4 6 0 0.971236 1.205229 -0.256991 5 1 0 0.803854 -1.276521 -1.315349 6 1 0 1.300252 -2.123462 0.195413 7 1 0 1.299215 2.125194 0.193652 8 1 0 0.802606 1.276335 -1.316469 9 6 0 -1.420557 -0.001359 -0.269043 10 1 0 -1.827388 -0.001149 -1.264950 11 6 0 -0.972796 1.204072 0.256985 12 6 0 -0.972492 -1.204585 0.256455 13 1 0 -0.804282 1.275407 1.316465 14 1 0 -1.301959 2.123604 -0.193667 15 1 0 -1.297529 -2.125049 -0.195386 16 1 0 -0.802253 -1.277454 1.315374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103578 4.0351838 2.4726877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9604001436 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) = -231.619182827 A.U. after 11 cycles Convg = 0.5991D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331718 -0.002071323 0.000799905 2 1 0.000016091 -0.000010385 0.000100641 3 6 0.001490890 0.001670422 -0.003068807 4 6 -0.001037739 0.000360361 -0.003079592 5 1 -0.000031746 0.000858425 0.000774293 6 1 0.000259952 0.000081366 0.000049081 7 1 -0.000324217 -0.000006688 0.000010514 8 1 -0.000254396 0.000892093 0.000876422 9 6 -0.000734002 0.001960974 -0.000786633 10 1 0.000011277 0.000013944 -0.000100682 11 6 -0.000881498 -0.000541288 0.003093905 12 6 0.001840999 -0.001351700 0.003037440 13 1 -0.000090495 -0.000924169 -0.000872364 14 1 -0.000323520 -0.000051272 -0.000008199 15 1 0.000269110 -0.000032680 -0.000052633 16 1 0.000121014 -0.000848079 -0.000773292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093905 RMS 0.001177541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002108215 RMS 0.000818228 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03587 0.00447 0.01610 0.01843 0.01953 Eigenvalues --- 0.01986 0.02014 0.02211 0.02324 0.02499 Eigenvalues --- 0.02519 0.02649 0.02690 0.02867 0.03122 Eigenvalues --- 0.03900 0.09912 0.13648 0.13903 0.14413 Eigenvalues --- 0.14846 0.15234 0.15318 0.15497 0.15612 Eigenvalues --- 0.15751 0.16020 0.19037 0.32259 0.32649 Eigenvalues --- 0.33295 0.33573 0.34119 0.34911 0.36048 Eigenvalues --- 0.36476 0.36481 0.36845 0.42133 0.42892 Eigenvalues --- 0.47410 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00088 -0.09784 0.11243 -0.13274 0.17299 R6 R7 R8 R9 R10 1 -0.01268 -0.00076 -0.00432 0.17298 0.38204 R11 R12 R13 R14 R15 1 0.26314 0.11561 0.00683 0.00378 -0.13268 R16 R17 R18 R19 R20 1 -0.37140 -0.09371 -0.19244 -0.01269 0.11560 R21 R22 R23 R24 R25 1 0.26317 -0.19231 -0.09370 -0.00089 0.11242 R26 R27 R28 R29 R30 1 -0.09784 0.00378 0.00684 -0.00431 -0.00076 A1 A2 A3 A4 A5 1 0.01183 -0.00843 -0.00365 0.05070 0.04171 A6 A7 A8 A9 A10 1 0.03251 -0.06609 -0.06334 -0.02627 -0.00842 A11 A12 A13 A14 A15 1 0.01183 -0.00367 -0.06333 -0.06607 -0.02629 A16 A17 A18 D1 D2 1 0.04173 0.05071 0.03250 -0.10263 0.13755 D3 D4 D5 D6 D7 1 -0.10018 0.14000 0.16169 -0.12945 0.16336 D8 D9 D10 D11 D12 1 -0.12778 -0.12944 0.16167 -0.12780 0.16331 D13 D14 D15 D16 1 0.13755 -0.10264 0.14003 -0.10016 RFO step: Lambda0=2.895167238D-06 Lambda=-4.00014037D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01735430 RMS(Int)= 0.00017718 Iteration 2 RMS(Cart)= 0.00013564 RMS(Int)= 0.00004676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00010 0.00000 0.00019 0.00019 2.03315 R2 2.62166 0.00211 0.00000 0.00433 0.00440 2.62606 R3 2.62546 0.00186 0.00000 0.00258 0.00260 2.62806 R4 5.06265 -0.00079 0.00000 -0.03054 -0.03057 5.03208 R5 5.06324 -0.00091 0.00000 -0.04146 -0.04158 5.02166 R6 5.23311 0.00053 0.00000 -0.00494 -0.00495 5.22816 R7 2.03144 -0.00150 0.00000 -0.00339 -0.00336 2.02808 R8 2.03272 0.00045 0.00000 0.00069 0.00068 2.03340 R9 5.06334 -0.00092 0.00000 -0.04171 -0.04182 5.02152 R10 3.80396 0.00000 0.00000 -0.01793 -0.01769 3.78627 R11 4.63394 -0.00031 0.00000 -0.02946 -0.02945 4.60449 R12 4.48438 0.00147 0.00000 0.03584 0.03578 4.52016 R13 2.03265 0.00050 0.00000 0.00068 0.00068 2.03333 R14 2.03177 -0.00134 0.00000 -0.00313 -0.00312 2.02865 R15 5.06245 -0.00077 0.00000 -0.03007 -0.03010 5.03234 R16 3.79992 -0.00034 0.00000 -0.01624 -0.01611 3.78381 R17 4.48513 0.00128 0.00000 0.02483 0.02482 4.50994 R18 4.63458 -0.00037 0.00000 -0.02309 -0.02310 4.61148 R19 5.23314 0.00053 0.00000 -0.00501 -0.00502 5.22813 R20 4.48433 0.00147 0.00000 0.03597 0.03592 4.52024 R21 4.63404 -0.00032 0.00000 -0.02974 -0.02973 4.60431 R22 4.63446 -0.00036 0.00000 -0.02283 -0.02284 4.61162 R23 4.48508 0.00128 0.00000 0.02496 0.02494 4.51002 R24 2.03297 0.00010 0.00000 0.00019 0.00019 2.03315 R25 2.62547 0.00185 0.00000 0.00255 0.00258 2.62805 R26 2.62166 0.00211 0.00000 0.00433 0.00440 2.62606 R27 2.03177 -0.00133 0.00000 -0.00313 -0.00312 2.02865 R28 2.03264 0.00051 0.00000 0.00069 0.00070 2.03334 R29 2.03272 0.00044 0.00000 0.00068 0.00067 2.03339 R30 2.03143 -0.00150 0.00000 -0.00339 -0.00335 2.02808 A1 2.06344 -0.00048 0.00000 -0.00096 -0.00094 2.06250 A2 2.06258 -0.00032 0.00000 -0.00025 -0.00025 2.06234 A3 2.10017 0.00102 0.00000 0.00190 0.00186 2.10203 A4 2.07494 0.00016 0.00000 -0.00011 -0.00014 2.07480 A5 2.07769 0.00000 0.00000 -0.00186 -0.00186 2.07583 A6 1.98628 0.00003 0.00000 -0.00150 -0.00151 1.98477 A7 2.07655 -0.00009 0.00000 -0.00201 -0.00202 2.07452 A8 2.07278 0.00024 0.00000 0.00022 0.00020 2.07299 A9 1.98679 -0.00023 0.00000 -0.00283 -0.00284 1.98395 A10 2.06259 -0.00032 0.00000 -0.00026 -0.00026 2.06233 A11 2.06345 -0.00048 0.00000 -0.00096 -0.00095 2.06250 A12 2.10017 0.00103 0.00000 0.00190 0.00186 2.10203 A13 2.07279 0.00024 0.00000 0.00021 0.00019 2.07298 A14 2.07655 -0.00009 0.00000 -0.00201 -0.00203 2.07452 A15 1.98679 -0.00023 0.00000 -0.00282 -0.00283 1.98396 A16 2.07768 0.00001 0.00000 -0.00184 -0.00184 2.07584 A17 2.07494 0.00016 0.00000 -0.00012 -0.00015 2.07479 A18 1.98627 0.00003 0.00000 -0.00149 -0.00150 1.98477 D1 -2.87073 -0.00031 0.00000 0.00090 0.00092 -2.86981 D2 -0.31427 0.00005 0.00000 -0.00597 -0.00597 -0.32025 D3 0.63345 -0.00093 0.00000 -0.00115 -0.00109 0.63236 D4 -3.09328 -0.00056 0.00000 -0.00801 -0.00798 -3.10127 D5 0.31783 -0.00008 0.00000 0.00191 0.00193 0.31976 D6 2.86936 -0.00029 0.00000 -0.00739 -0.00739 2.86197 D7 3.09702 0.00050 0.00000 0.00381 0.00380 3.10081 D8 -0.63464 0.00029 0.00000 -0.00550 -0.00552 -0.64016 D9 2.86936 -0.00029 0.00000 -0.00739 -0.00739 2.86197 D10 0.31782 -0.00008 0.00000 0.00193 0.00195 0.31976 D11 -0.63460 0.00029 0.00000 -0.00556 -0.00558 -0.64018 D12 3.09704 0.00050 0.00000 0.00376 0.00375 3.10080 D13 -0.31427 0.00005 0.00000 -0.00596 -0.00597 -0.32024 D14 -2.87070 -0.00031 0.00000 0.00086 0.00088 -2.86982 D15 -3.09332 -0.00056 0.00000 -0.00794 -0.00792 -3.10124 D16 0.63344 -0.00093 0.00000 -0.00112 -0.00107 0.63237 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.049460 0.001800 NO RMS Displacement 0.017360 0.001200 NO Predicted change in Energy=-2.011617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002161 -0.054132 -0.018158 2 1 0 0.011487 -0.052210 1.057653 3 6 0 1.210635 -0.151795 -0.689517 4 6 0 -1.190896 -0.386381 -0.658932 5 1 0 1.246663 0.095519 -1.733223 6 1 0 2.118990 0.075307 -0.159279 7 1 0 -2.111331 -0.337858 -0.103770 8 1 0 -1.301843 -0.145937 -1.699275 9 6 0 0.219808 -2.466174 -1.539817 10 1 0 0.216988 -2.467098 -2.615712 11 6 0 -1.000575 -2.367289 -0.880314 12 6 0 1.401501 -2.136479 -0.887102 13 1 0 -1.047255 -2.622964 0.161267 14 1 0 -1.903026 -2.592442 -1.421292 15 1 0 2.328275 -2.185795 -1.431605 16 1 0 1.500410 -2.370662 0.155569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.389652 2.121432 0.000000 4 C 1.390710 2.122277 2.413154 0.000000 5 H 2.126829 3.055564 1.073212 2.707031 0.000000 6 H 2.129777 2.436955 1.076028 3.379076 1.799628 7 H 2.129890 2.436567 3.378339 1.075993 3.757533 8 H 2.126913 3.055204 2.707801 1.073515 2.560143 9 C 2.860536 3.552108 2.657273 2.663002 2.766606 10 H 3.552142 4.400855 3.171464 3.184415 2.899314 11 C 2.662863 3.184271 3.135963 2.002306 3.441359 12 C 2.657348 3.171496 2.003607 3.136148 2.392010 13 H 2.779085 2.921167 3.453776 2.386558 4.030049 14 H 3.467722 4.032780 4.023324 2.440293 4.152466 15 H 3.460167 4.014487 2.436590 4.027342 2.542686 16 H 2.766624 2.899287 2.391968 3.441498 3.116724 6 7 8 9 10 6 H 0.000000 7 H 4.250812 0.000000 8 H 3.758009 1.799372 0.000000 9 C 3.460044 3.467877 2.779271 0.000000 10 H 4.014411 4.032937 2.921385 1.075899 0.000000 11 C 4.027139 2.440367 2.386601 1.390703 2.122268 12 C 2.436497 4.023510 3.453976 1.389652 2.121431 13 H 4.172352 2.534602 3.108391 2.126903 3.055194 14 H 4.988605 2.619619 2.534578 2.129887 2.436557 15 H 2.602921 4.988800 4.172580 2.129779 2.436960 16 H 2.542545 4.152616 4.030195 2.126829 3.055564 11 12 13 14 15 11 C 0.000000 12 C 2.413148 0.000000 13 H 1.073518 2.707794 0.000000 14 H 1.075997 3.378337 1.799380 0.000000 15 H 3.379069 1.076024 3.758000 4.250810 0.000000 16 H 2.707027 1.073214 2.560134 3.757534 1.799628 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 1.402696 -0.004335 0.279407 2 1 0 1.786587 -0.010285 1.284469 3 6 0 0.965112 -1.206645 -0.262908 4 6 0 0.970745 1.206474 -0.251095 5 1 0 0.820082 -1.274237 -1.324125 6 1 0 1.284736 -2.128957 0.189880 7 1 0 1.295297 2.121783 0.212194 8 1 0 0.833556 1.285847 -1.312846 9 6 0 -1.402727 -0.000758 -0.279388 10 1 0 -1.786680 -0.005681 -1.284433 11 6 0 -0.967559 1.208897 0.251101 12 6 0 -0.968274 -1.204222 0.262882 13 1 0 -0.830119 1.287891 1.312849 14 1 0 -1.289720 2.125066 -0.212166 15 1 0 -1.290328 -2.125685 -0.189905 16 1 0 -0.823363 -1.272210 1.324091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852112 4.0877180 2.4919796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2800830327 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) = -231.619197156 A.U. after 11 cycles Convg = 0.7662D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470082 0.001834831 0.000414731 2 1 0.000031454 0.000023280 -0.000057520 3 6 -0.000284707 0.000855850 0.002845956 4 6 0.000530257 0.000703113 0.001646963 5 1 0.000004788 -0.000514668 -0.000999059 6 1 -0.000043336 0.000514598 0.000117524 7 1 -0.000099806 0.000248863 0.000108535 8 1 0.000049541 -0.000308781 -0.000834298 9 6 -0.000117607 -0.001885057 -0.000416468 10 1 0.000037085 -0.000016890 0.000056557 11 6 0.000606507 -0.000599403 -0.001653066 12 6 -0.000174555 -0.000895738 -0.002834597 13 1 0.000000518 0.000311737 0.000831195 14 1 -0.000048715 -0.000269043 -0.000105214 15 1 0.000056669 -0.000508263 -0.000119289 16 1 -0.000078012 0.000505571 0.000998050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845956 RMS 0.000878766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001465307 RMS 0.000565555 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03562 0.00583 0.01610 0.01860 0.01953 Eigenvalues --- 0.01986 0.02055 0.02327 0.02367 0.02499 Eigenvalues --- 0.02534 0.02704 0.02737 0.02882 0.03196 Eigenvalues --- 0.05228 0.10109 0.13690 0.14142 0.14475 Eigenvalues --- 0.14930 0.15290 0.15338 0.15515 0.15631 Eigenvalues --- 0.15747 0.16039 0.19326 0.32228 0.32600 Eigenvalues --- 0.33015 0.33477 0.34100 0.34860 0.35991 Eigenvalues --- 0.36481 0.36483 0.37456 0.42387 0.42894 Eigenvalues --- 0.48154 0.490621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00080 0.09705 -0.11371 0.14018 -0.15916 R6 R7 R8 R9 R10 1 0.01586 0.00339 0.00380 -0.15907 -0.37631 R11 R12 R13 R14 R15 1 -0.25323 -0.12734 -0.00694 -0.00224 0.13993 R16 R17 R18 R19 R20 1 0.37823 0.09344 0.20007 0.01590 -0.12738 R21 R22 R23 R24 R25 1 -0.25316 0.19985 0.09339 0.00081 -0.11368 R26 R27 R28 R29 R30 1 0.09705 -0.00224 -0.00696 0.00381 0.00338 A1 A2 A3 A4 A5 1 -0.01149 0.00887 0.00285 -0.05177 -0.04204 A6 A7 A8 A9 A10 1 -0.03213 0.06811 0.06430 0.02762 0.00886 A11 A12 A13 A14 A15 1 -0.01149 0.00287 0.06430 0.06809 0.02763 A16 A17 A18 D1 D2 1 -0.04207 -0.05175 -0.03212 0.10270 -0.13591 D3 D4 D5 D6 D7 1 0.10024 -0.13838 -0.16233 0.13184 -0.16398 D8 D9 D10 D11 D12 1 0.13019 0.13183 -0.16231 0.13022 -0.16392 D13 D14 D15 D16 1 -0.13593 0.10272 -0.13842 0.10022 RFO step: Lambda0=1.644636464D-06 Lambda=-2.73479293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01240382 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00007449 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00006 0.00000 0.00000 0.00000 2.03316 R2 2.62606 -0.00085 0.00000 -0.00177 -0.00176 2.62430 R3 2.62806 -0.00076 0.00000 -0.00270 -0.00269 2.62537 R4 5.03208 0.00067 0.00000 0.03433 0.03432 5.06640 R5 5.02166 0.00140 0.00000 0.03876 0.03873 5.06039 R6 5.22816 -0.00001 0.00000 0.01852 0.01853 5.24669 R7 2.02808 0.00147 0.00000 0.00096 0.00096 2.02904 R8 2.03340 -0.00037 0.00000 -0.00039 -0.00039 2.03301 R9 5.02152 0.00140 0.00000 0.03889 0.03887 5.06039 R10 3.78627 0.00035 0.00000 0.03796 0.03801 3.82427 R11 4.60449 0.00084 0.00000 0.04188 0.04189 4.64637 R12 4.52016 -0.00109 0.00000 0.00401 0.00400 4.52416 R13 2.03333 -0.00008 0.00000 -0.00001 -0.00002 2.03331 R14 2.02865 0.00098 0.00000 0.00105 0.00105 2.02970 R15 5.03234 0.00065 0.00000 0.03409 0.03408 5.06642 R16 3.78381 0.00032 0.00000 0.04772 0.04774 3.83155 R17 4.50994 -0.00044 0.00000 0.01763 0.01763 4.52757 R18 4.61148 0.00040 0.00000 0.04544 0.04545 4.65694 R19 5.22813 -0.00001 0.00000 0.01856 0.01857 5.24669 R20 4.52024 -0.00110 0.00000 0.00394 0.00393 4.52417 R21 4.60431 0.00085 0.00000 0.04206 0.04206 4.64637 R22 4.61162 0.00039 0.00000 0.04530 0.04531 4.65694 R23 4.51002 -0.00044 0.00000 0.01755 0.01755 4.52757 R24 2.03315 -0.00006 0.00000 0.00000 0.00000 2.03316 R25 2.62805 -0.00074 0.00000 -0.00269 -0.00268 2.62537 R26 2.62606 -0.00085 0.00000 -0.00177 -0.00176 2.62430 R27 2.02865 0.00098 0.00000 0.00104 0.00105 2.02970 R28 2.03334 -0.00009 0.00000 -0.00002 -0.00002 2.03332 R29 2.03339 -0.00036 0.00000 -0.00038 -0.00039 2.03301 R30 2.02808 0.00146 0.00000 0.00096 0.00096 2.02904 A1 2.06250 0.00032 0.00000 0.00031 0.00030 2.06280 A2 2.06234 0.00032 0.00000 -0.00023 -0.00024 2.06210 A3 2.10203 -0.00070 0.00000 0.00307 0.00304 2.10507 A4 2.07480 -0.00022 0.00000 0.00107 0.00105 2.07585 A5 2.07583 0.00009 0.00000 0.00202 0.00201 2.07784 A6 1.98477 0.00010 0.00000 0.00194 0.00193 1.98670 A7 2.07452 0.00005 0.00000 0.00325 0.00321 2.07773 A8 2.07299 -0.00003 0.00000 0.00228 0.00223 2.07522 A9 1.98395 0.00007 0.00000 0.00366 0.00361 1.98756 A10 2.06233 0.00032 0.00000 -0.00022 -0.00023 2.06210 A11 2.06250 0.00032 0.00000 0.00031 0.00030 2.06280 A12 2.10203 -0.00071 0.00000 0.00307 0.00304 2.10507 A13 2.07298 -0.00003 0.00000 0.00228 0.00223 2.07521 A14 2.07452 0.00005 0.00000 0.00325 0.00321 2.07773 A15 1.98396 0.00006 0.00000 0.00366 0.00361 1.98757 A16 2.07584 0.00009 0.00000 0.00201 0.00200 2.07784 A17 2.07479 -0.00022 0.00000 0.00107 0.00105 2.07585 A18 1.98477 0.00010 0.00000 0.00194 0.00193 1.98670 D1 -2.86981 0.00008 0.00000 -0.00283 -0.00283 -2.87264 D2 -0.32025 0.00006 0.00000 0.00692 0.00692 -0.31332 D3 0.63236 0.00023 0.00000 -0.01249 -0.01249 0.61987 D4 -3.10127 0.00021 0.00000 -0.00274 -0.00274 -3.10400 D5 0.31976 0.00002 0.00000 -0.00688 -0.00690 0.31286 D6 2.86197 0.00019 0.00000 0.01071 0.01072 2.87269 D7 3.10081 -0.00013 0.00000 0.00289 0.00287 3.10368 D8 -0.64016 0.00004 0.00000 0.02048 0.02048 -0.61968 D9 2.86197 0.00019 0.00000 0.01071 0.01072 2.87269 D10 0.31976 0.00002 0.00000 -0.00688 -0.00690 0.31287 D11 -0.64018 0.00004 0.00000 0.02050 0.02050 -0.61968 D12 3.10080 -0.00013 0.00000 0.00291 0.00288 3.10368 D13 -0.32024 0.00006 0.00000 0.00692 0.00692 -0.31332 D14 -2.86982 0.00008 0.00000 -0.00282 -0.00282 -2.87264 D15 -3.10124 0.00021 0.00000 -0.00276 -0.00275 -3.10399 D16 0.63237 0.00023 0.00000 -0.01250 -0.01250 0.61987 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.027533 0.001800 NO RMS Displacement 0.012439 0.001200 NO Predicted change in Energy=-1.385755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004827 -0.046567 -0.012835 2 1 0 0.003679 -0.039555 1.063008 3 6 0 1.210493 -0.142853 -0.677871 4 6 0 -1.191532 -0.373943 -0.656788 5 1 0 1.250882 0.097071 -1.723663 6 1 0 2.117117 0.083341 -0.144709 7 1 0 -2.115160 -0.324009 -0.107099 8 1 0 -1.294652 -0.147711 -1.701686 9 6 0 0.218503 -2.474093 -1.545113 10 1 0 0.211619 -2.480954 -2.620969 11 6 0 -0.998911 -2.379682 -0.882468 12 6 0 1.402826 -2.145267 -0.898740 13 1 0 -1.040563 -2.619941 0.163557 14 1 0 -1.904127 -2.606846 -1.417936 15 1 0 2.327687 -2.193977 -1.446142 16 1 0 1.504635 -2.371405 0.145949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.388721 2.120785 0.000000 4 C 1.389287 2.120859 2.413208 0.000000 5 H 2.127057 3.056095 1.073721 2.706559 0.000000 6 H 2.130003 2.437274 1.075822 3.379126 1.801014 7 H 2.130578 2.437118 3.379137 1.075983 3.757768 8 H 2.127462 3.056287 2.706284 1.074070 2.557370 9 C 2.879346 3.574272 2.677841 2.681035 2.776431 10 H 3.574276 4.424405 3.200015 3.204113 2.920862 11 C 2.681024 3.204101 3.150672 2.027566 3.450143 12 C 2.677845 3.200015 2.023719 3.150686 2.394089 13 H 2.779589 2.925380 3.451264 2.395885 4.024236 14 H 3.483773 4.047937 4.039779 2.464345 4.166379 15 H 3.479420 4.042077 2.458755 4.039865 2.546651 16 H 2.776429 2.920855 2.394085 3.450153 3.106962 6 7 8 9 10 6 H 0.000000 7 H 4.252002 0.000000 8 H 3.757357 1.801949 0.000000 9 C 3.479416 3.483781 2.779605 0.000000 10 H 4.042079 4.047945 2.925399 1.075900 0.000000 11 C 4.039852 2.464346 2.395887 1.389284 2.120855 12 C 2.458754 4.039790 3.451281 1.388721 2.120786 13 H 4.168178 2.549377 3.107348 2.127457 3.056283 14 H 5.002861 2.640866 2.549376 2.130576 2.437113 15 H 2.631397 5.002870 4.168195 2.130004 2.437277 16 H 2.546644 4.166387 4.024248 2.127057 3.056097 11 12 13 14 15 11 C 0.000000 12 C 2.413205 0.000000 13 H 1.074071 2.706278 0.000000 14 H 1.075985 3.379136 1.801953 0.000000 15 H 3.379123 1.075820 3.757351 4.252000 0.000000 16 H 2.706557 1.073722 2.557364 3.757768 1.801013 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 1.412508 -0.000822 0.278344 2 1 0 1.803909 -0.001661 1.280524 3 6 0 0.978495 -1.206275 -0.257437 4 6 0 0.981053 1.206931 -0.255788 5 1 0 0.823112 -1.277699 -1.317452 6 1 0 1.300656 -2.126354 0.197601 7 1 0 1.305164 2.125644 0.201001 8 1 0 0.825798 1.279669 -1.316086 9 6 0 -1.412511 -0.000668 -0.278342 10 1 0 -1.803917 -0.001458 -1.280520 11 6 0 -0.980914 1.207032 0.255789 12 6 0 -0.978632 -1.206172 0.257434 13 1 0 -0.825649 1.279747 1.316087 14 1 0 -1.304926 2.125784 -0.200998 15 1 0 -1.300894 -2.126212 -0.197605 16 1 0 -0.823250 -1.277615 1.317449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880056 4.0243468 2.4674532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6444035447 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) = -231.619316140 A.U. after 11 cycles Convg = 0.2954D-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 -0.000960798 0.000145741 0.000172193 2 1 0.000040400 -0.000007811 -0.000019869 3 6 0.000324228 -0.000732664 0.000010697 4 6 0.000646847 -0.000142596 0.000086246 5 1 -0.000050232 0.000135705 -0.000342847 6 1 0.000039714 0.000076474 0.000094675 7 1 0.000056523 -0.000124084 -0.000021420 8 1 -0.000036633 0.000033172 -0.000071853 9 6 -0.000915679 -0.000326966 -0.000159480 10 1 0.000038811 0.000015524 0.000019104 11 6 0.000601716 0.000262273 -0.000094814 12 6 0.000175932 0.000782048 -0.000012964 13 1 -0.000029163 -0.000039334 0.000071764 14 1 0.000033147 0.000132789 0.000021905 15 1 0.000053094 -0.000067749 -0.000096062 16 1 -0.000017907 -0.000142524 0.000342726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960798 RMS 0.000305601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000545876 RMS 0.000163701 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.03755 0.00880 0.01611 0.01854 0.01953 Eigenvalues --- 0.01986 0.02032 0.02318 0.02372 0.02492 Eigenvalues --- 0.02519 0.02671 0.02726 0.02859 0.03183 Eigenvalues --- 0.05181 0.10116 0.13713 0.14161 0.14495 Eigenvalues --- 0.14932 0.15290 0.15363 0.15532 0.15643 Eigenvalues --- 0.15756 0.16041 0.19366 0.32288 0.32650 Eigenvalues --- 0.33197 0.33542 0.34134 0.34921 0.36028 Eigenvalues --- 0.36481 0.36484 0.37579 0.42538 0.42912 Eigenvalues --- 0.48005 0.491061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00073 0.09901 -0.11697 0.14426 -0.15017 R6 R7 R8 R9 R10 1 0.02962 0.00398 0.00535 -0.15010 -0.35980 R11 R12 R13 R14 R15 1 -0.23447 -0.10668 -0.00687 -0.00330 0.14406 R16 R17 R18 R19 R20 1 0.39598 0.11381 0.21289 0.02964 -0.10671 R21 R22 R23 R24 R25 1 -0.23442 0.21271 0.11378 0.00074 -0.11693 R26 R27 R28 R29 R30 1 0.09901 -0.00331 -0.00689 0.00535 0.00397 A1 A2 A3 A4 A5 1 -0.01100 0.01066 0.00229 -0.05188 -0.04274 A6 A7 A8 A9 A10 1 -0.02975 0.06670 0.06399 0.02654 0.01065 A11 A12 A13 A14 A15 1 -0.01101 0.00231 0.06400 0.06668 0.02655 A16 A17 A18 D1 D2 1 -0.04277 -0.05188 -0.02974 0.10276 -0.13691 D3 D4 D5 D6 D7 1 0.09451 -0.14517 -0.16436 0.13506 -0.16035 D8 D9 D10 D11 D12 1 0.13906 0.13506 -0.16434 0.13909 -0.16030 D13 D14 D15 D16 1 -0.13693 0.10277 -0.14521 0.09449 RFO step: Lambda0=2.441133179D-06 Lambda=-1.59249782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356276 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00002 0.00000 -0.00007 -0.00007 2.03309 R2 2.62430 0.00031 0.00000 0.00042 0.00042 2.62473 R3 2.62537 -0.00055 0.00000 -0.00003 -0.00002 2.62535 R4 5.06640 -0.00015 0.00000 -0.00899 -0.00899 5.05741 R5 5.06039 0.00013 0.00000 -0.00227 -0.00228 5.05812 R6 5.24669 0.00004 0.00000 0.00030 0.00030 5.24699 R7 2.02904 0.00037 0.00000 0.00103 0.00103 2.03007 R8 2.03301 0.00013 0.00000 0.00022 0.00022 2.03323 R9 5.06039 0.00013 0.00000 -0.00225 -0.00225 5.05813 R10 3.82427 -0.00029 0.00000 -0.00770 -0.00770 3.81657 R11 4.64637 -0.00005 0.00000 -0.00314 -0.00314 4.64323 R12 4.52416 -0.00004 0.00000 -0.00695 -0.00695 4.51721 R13 2.03331 -0.00001 0.00000 0.00003 0.00003 2.03334 R14 2.02970 0.00009 0.00000 0.00020 0.00020 2.02990 R15 5.06642 -0.00015 0.00000 -0.00904 -0.00904 5.05738 R16 3.83155 0.00001 0.00000 -0.01226 -0.01226 3.81929 R17 4.52757 -0.00003 0.00000 -0.00235 -0.00235 4.52521 R18 4.65694 -0.00010 0.00000 -0.01369 -0.01368 4.64325 R19 5.24669 0.00004 0.00000 0.00030 0.00030 5.24700 R20 4.52417 -0.00004 0.00000 -0.00697 -0.00697 4.51720 R21 4.64637 -0.00005 0.00000 -0.00312 -0.00312 4.64325 R22 4.65694 -0.00010 0.00000 -0.01370 -0.01369 4.64325 R23 4.52757 -0.00003 0.00000 -0.00237 -0.00237 4.52520 R24 2.03316 -0.00002 0.00000 -0.00007 -0.00007 2.03309 R25 2.62537 -0.00054 0.00000 -0.00002 -0.00002 2.62535 R26 2.62430 0.00031 0.00000 0.00042 0.00042 2.62473 R27 2.02970 0.00009 0.00000 0.00019 0.00020 2.02989 R28 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R29 2.03301 0.00013 0.00000 0.00022 0.00022 2.03323 R30 2.02904 0.00037 0.00000 0.00103 0.00103 2.03007 A1 2.06280 0.00009 0.00000 0.00027 0.00027 2.06307 A2 2.06210 0.00019 0.00000 0.00076 0.00076 2.06286 A3 2.10507 -0.00030 0.00000 -0.00217 -0.00217 2.10290 A4 2.07585 -0.00010 0.00000 -0.00116 -0.00117 2.07468 A5 2.07784 -0.00009 0.00000 -0.00092 -0.00092 2.07692 A6 1.98670 0.00010 0.00000 -0.00015 -0.00016 1.98654 A7 2.07773 -0.00001 0.00000 -0.00094 -0.00094 2.07680 A8 2.07522 0.00002 0.00000 -0.00050 -0.00051 2.07471 A9 1.98756 -0.00001 0.00000 -0.00084 -0.00084 1.98672 A10 2.06210 0.00019 0.00000 0.00077 0.00077 2.06287 A11 2.06280 0.00009 0.00000 0.00027 0.00027 2.06307 A12 2.10507 -0.00030 0.00000 -0.00217 -0.00217 2.10290 A13 2.07521 0.00002 0.00000 -0.00050 -0.00050 2.07471 A14 2.07773 -0.00001 0.00000 -0.00093 -0.00093 2.07680 A15 1.98757 -0.00001 0.00000 -0.00084 -0.00084 1.98672 A16 2.07784 -0.00009 0.00000 -0.00092 -0.00093 2.07692 A17 2.07585 -0.00010 0.00000 -0.00116 -0.00117 2.07468 A18 1.98670 0.00010 0.00000 -0.00016 -0.00016 1.98654 D1 -2.87264 0.00003 0.00000 0.00133 0.00132 -2.87131 D2 -0.31332 -0.00012 0.00000 -0.00287 -0.00286 -0.31619 D3 0.61987 0.00008 0.00000 0.00475 0.00475 0.62461 D4 -3.10400 -0.00007 0.00000 0.00056 0.00056 -3.10344 D5 0.31286 -0.00001 0.00000 0.00228 0.00228 0.31514 D6 2.87269 -0.00001 0.00000 -0.00221 -0.00221 2.87049 D7 3.10368 -0.00007 0.00000 -0.00124 -0.00124 3.10244 D8 -0.61968 -0.00007 0.00000 -0.00572 -0.00572 -0.62540 D9 2.87269 -0.00001 0.00000 -0.00220 -0.00220 2.87049 D10 0.31287 -0.00001 0.00000 0.00227 0.00227 0.31514 D11 -0.61968 -0.00007 0.00000 -0.00571 -0.00572 -0.62540 D12 3.10368 -0.00007 0.00000 -0.00124 -0.00125 3.10244 D13 -0.31332 -0.00012 0.00000 -0.00287 -0.00287 -0.31619 D14 -2.87264 0.00003 0.00000 0.00133 0.00132 -2.87131 D15 -3.10399 -0.00007 0.00000 0.00055 0.00055 -3.10345 D16 0.61987 0.00008 0.00000 0.00475 0.00474 0.62461 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.009847 0.001800 NO RMS Displacement 0.003561 0.001200 NO Predicted change in Energy=-6.748480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005820 -0.047114 -0.012713 2 1 0 0.000720 -0.040616 1.063112 3 6 0 1.210575 -0.145108 -0.675999 4 6 0 -1.190119 -0.376745 -0.659909 5 1 0 1.252044 0.096822 -1.721850 6 1 0 2.116103 0.082122 -0.141185 7 1 0 -2.115009 -0.326961 -0.112307 8 1 0 -1.291382 -0.147925 -1.704532 9 6 0 0.217413 -2.473741 -1.545221 10 1 0 0.208504 -2.480460 -2.621029 11 6 0 -0.998028 -2.376672 -0.879363 12 6 0 1.402433 -2.143033 -0.900606 13 1 0 -1.037367 -2.619123 0.166352 14 1 0 -1.904477 -2.603923 -1.412725 15 1 0 2.326393 -2.192967 -1.449648 16 1 0 1.505689 -2.370945 0.144117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.388945 2.121127 0.000000 4 C 1.389274 2.121292 2.411896 0.000000 5 H 2.126991 3.056259 1.074269 2.704837 0.000000 6 H 2.129734 2.437261 1.075938 3.377978 1.801476 7 H 2.130003 2.437194 3.377918 1.075997 3.755964 8 H 2.127224 3.056288 2.705120 1.074174 2.555233 9 C 2.878704 3.573578 2.676649 2.676250 2.776590 10 H 3.573572 4.423676 3.200180 3.198086 2.922308 11 C 2.676266 3.198103 3.146292 2.021080 3.448301 12 C 2.676641 3.200179 2.019644 3.146272 2.390399 13 H 2.776938 2.920702 3.447252 2.394640 4.022818 14 H 3.478822 4.041050 4.036345 2.457104 4.165718 15 H 3.479754 4.044173 2.457093 4.035864 2.543905 16 H 2.776589 2.922314 2.390404 3.448285 3.104198 6 7 8 9 10 6 H 0.000000 7 H 4.250940 0.000000 8 H 3.756052 1.801554 0.000000 9 C 3.479767 3.478807 2.776916 0.000000 10 H 4.044179 4.041034 2.920676 1.075865 0.000000 11 C 4.035887 2.457099 2.394635 1.389275 2.121294 12 C 2.457104 4.036326 3.447229 1.388945 2.121126 13 H 4.163613 2.548131 3.109912 2.127226 3.056290 14 H 4.999671 2.630583 2.548130 2.130004 2.437197 15 H 2.632931 4.999651 4.163587 2.129734 2.437261 16 H 2.543922 4.165703 4.022801 2.126991 3.056258 11 12 13 14 15 11 C 0.000000 12 C 2.411897 0.000000 13 H 1.074174 2.705122 0.000000 14 H 1.075996 3.377919 1.801553 0.000000 15 H 3.377979 1.075938 3.756055 4.250942 0.000000 16 H 2.704837 1.074268 2.555235 3.755965 1.801476 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 1.412282 -0.000423 -0.277844 2 1 0 1.803913 -0.001652 -1.279896 3 6 0 0.977104 1.205989 0.255411 4 6 0 0.976885 -1.205906 0.258179 5 1 0 0.822906 1.278709 1.316066 6 1 0 1.301303 2.125014 -0.200582 7 1 0 1.300327 -2.125924 -0.196485 8 1 0 0.823386 -1.276522 1.318982 9 6 0 -1.412279 -0.000159 0.277846 10 1 0 -1.803904 -0.001309 1.279902 11 6 0 -0.977121 -1.205729 -0.258179 12 6 0 -0.976870 1.206167 -0.255415 13 1 0 -0.823642 -1.276379 -1.318982 14 1 0 -1.300738 -2.125684 0.196489 15 1 0 -1.300887 2.125256 0.200579 16 1 0 -0.822665 1.278854 -1.316070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919374 4.0341677 2.4723202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7807127796 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) = -231.619320699 A.U. after 14 cycles Convg = 0.9569D-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 -0.000287994 0.000033361 0.000087972 2 1 -0.000000758 -0.000003942 -0.000014584 3 6 0.000250038 0.000086562 -0.000306041 4 6 -0.000008006 -0.000055127 0.000370021 5 1 0.000003172 0.000102360 0.000035276 6 1 0.000064006 -0.000042137 -0.000002701 7 1 -0.000021059 0.000030157 -0.000028181 8 1 -0.000001058 -0.000147531 -0.000071436 9 6 -0.000277698 -0.000088877 -0.000082579 10 1 -0.000001509 0.000003712 0.000014695 11 6 -0.000021510 0.000053330 -0.000370514 12 6 0.000268434 -0.000036740 0.000301005 13 1 -0.000027963 0.000144845 0.000072002 14 1 -0.000014671 -0.000033304 0.000028176 15 1 0.000054410 0.000053044 0.000002006 16 1 0.000022164 -0.000099714 -0.000035116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370514 RMS 0.000135824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345376 RMS 0.000090098 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.03848 0.00572 0.01611 0.01815 0.01953 Eigenvalues --- 0.01986 0.02117 0.02321 0.02444 0.02494 Eigenvalues --- 0.02675 0.02680 0.02869 0.03163 0.03519 Eigenvalues --- 0.05309 0.10088 0.13697 0.14161 0.14475 Eigenvalues --- 0.14916 0.15322 0.15355 0.15521 0.15636 Eigenvalues --- 0.15741 0.16039 0.19436 0.32281 0.32627 Eigenvalues --- 0.33174 0.33541 0.34152 0.34871 0.36026 Eigenvalues --- 0.36481 0.36485 0.37579 0.42518 0.42901 Eigenvalues --- 0.48187 0.491111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00083 0.09828 -0.11990 0.12606 -0.14543 R6 R7 R8 R9 R10 1 0.04219 0.00631 0.00556 -0.14524 -0.36850 R11 R12 R13 R14 R15 1 -0.22408 -0.12409 -0.00633 -0.00591 0.12563 R16 R17 R18 R19 R20 1 0.39171 0.13896 0.19781 0.04222 -0.12420 R21 R22 R23 R24 R25 1 -0.22387 0.19755 0.13885 0.00084 -0.11983 R26 R27 R28 R29 R30 1 0.09828 -0.00592 -0.00636 0.00558 0.00629 A1 A2 A3 A4 A5 1 -0.00960 0.01363 -0.00259 -0.05539 -0.04699 A6 A7 A8 A9 A10 1 -0.02929 0.06453 0.06481 0.02722 0.01363 A11 A12 A13 A14 A15 1 -0.00962 -0.00257 0.06483 0.06452 0.02722 A16 A17 A18 D1 D2 1 -0.04702 -0.05538 -0.02928 0.10655 -0.14410 D3 D4 D5 D6 D7 1 0.09931 -0.15134 -0.16224 0.13340 -0.15961 D8 D9 D10 D11 D12 1 0.13603 0.13343 -0.16224 0.13609 -0.15958 D13 D14 D15 D16 1 -0.14413 0.10655 -0.15140 0.09928 RFO step: Lambda0=9.664943949D-08 Lambda=-5.44998317D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331562 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R2 2.62473 0.00035 0.00000 0.00072 0.00072 2.62545 R3 2.62535 -0.00003 0.00000 0.00044 0.00044 2.62579 R4 5.05741 0.00009 0.00000 0.00032 0.00032 5.05773 R5 5.05812 -0.00001 0.00000 -0.00327 -0.00327 5.05485 R6 5.24699 0.00001 0.00000 -0.00205 -0.00205 5.24495 R7 2.03007 -0.00010 0.00000 -0.00015 -0.00015 2.02993 R8 2.03323 0.00009 0.00000 0.00018 0.00018 2.03340 R9 5.05813 -0.00001 0.00000 -0.00329 -0.00330 5.05484 R10 3.81657 -0.00003 0.00000 -0.00264 -0.00264 3.81393 R11 4.64323 -0.00007 0.00000 -0.00435 -0.00435 4.63888 R12 4.51721 0.00015 0.00000 0.00253 0.00253 4.51974 R13 2.03334 -0.00003 0.00000 -0.00009 -0.00009 2.03325 R14 2.02990 0.00015 0.00000 0.00035 0.00036 2.03025 R15 5.05738 0.00009 0.00000 0.00037 0.00036 5.05774 R16 3.81929 -0.00002 0.00000 -0.00431 -0.00431 3.81498 R17 4.52521 -0.00020 0.00000 -0.00867 -0.00867 4.51654 R18 4.64325 0.00006 0.00000 -0.00253 -0.00252 4.64073 R19 5.24700 0.00001 0.00000 -0.00205 -0.00205 5.24494 R20 4.51720 0.00015 0.00000 0.00254 0.00254 4.51974 R21 4.64325 -0.00007 0.00000 -0.00438 -0.00438 4.63887 R22 4.64325 0.00006 0.00000 -0.00251 -0.00251 4.64074 R23 4.52520 -0.00020 0.00000 -0.00866 -0.00866 4.51654 R24 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R25 2.62535 -0.00004 0.00000 0.00043 0.00044 2.62579 R26 2.62473 0.00035 0.00000 0.00072 0.00072 2.62545 R27 2.02989 0.00015 0.00000 0.00036 0.00036 2.03025 R28 2.03334 -0.00003 0.00000 -0.00009 -0.00009 2.03325 R29 2.03323 0.00008 0.00000 0.00018 0.00017 2.03340 R30 2.03007 -0.00010 0.00000 -0.00015 -0.00015 2.02993 A1 2.06307 -0.00005 0.00000 -0.00025 -0.00024 2.06283 A2 2.06286 -0.00004 0.00000 -0.00031 -0.00031 2.06256 A3 2.10290 0.00009 0.00000 0.00016 0.00016 2.10306 A4 2.07468 0.00002 0.00000 -0.00008 -0.00008 2.07460 A5 2.07692 0.00003 0.00000 0.00011 0.00011 2.07703 A6 1.98654 -0.00003 0.00000 -0.00049 -0.00049 1.98605 A7 2.07680 0.00005 0.00000 0.00033 0.00033 2.07713 A8 2.07471 -0.00001 0.00000 0.00001 0.00000 2.07471 A9 1.98672 -0.00003 0.00000 -0.00036 -0.00036 1.98636 A10 2.06287 -0.00004 0.00000 -0.00031 -0.00031 2.06256 A11 2.06307 -0.00005 0.00000 -0.00024 -0.00024 2.06283 A12 2.10290 0.00009 0.00000 0.00016 0.00016 2.10306 A13 2.07471 -0.00001 0.00000 0.00000 0.00000 2.07471 A14 2.07680 0.00005 0.00000 0.00033 0.00033 2.07713 A15 1.98672 -0.00003 0.00000 -0.00036 -0.00036 1.98636 A16 2.07692 0.00003 0.00000 0.00011 0.00012 2.07703 A17 2.07468 0.00002 0.00000 -0.00008 -0.00008 2.07460 A18 1.98654 -0.00003 0.00000 -0.00049 -0.00049 1.98605 D1 -2.87131 -0.00002 0.00000 0.00068 0.00068 -2.87064 D2 -0.31619 0.00000 0.00000 -0.00031 -0.00031 -0.31649 D3 0.62461 -0.00004 0.00000 0.00197 0.00198 0.62659 D4 -3.10344 -0.00001 0.00000 0.00099 0.00099 -3.10245 D5 0.31514 -0.00002 0.00000 0.00032 0.00032 0.31546 D6 2.87049 -0.00001 0.00000 0.00016 0.00016 2.87064 D7 3.10244 -0.00001 0.00000 -0.00096 -0.00097 3.10147 D8 -0.62540 0.00001 0.00000 -0.00113 -0.00113 -0.62653 D9 2.87049 -0.00001 0.00000 0.00015 0.00015 2.87064 D10 0.31514 -0.00002 0.00000 0.00033 0.00032 0.31546 D11 -0.62540 0.00001 0.00000 -0.00113 -0.00114 -0.62653 D12 3.10244 0.00000 0.00000 -0.00096 -0.00097 3.10147 D13 -0.31619 0.00000 0.00000 -0.00031 -0.00031 -0.31649 D14 -2.87131 -0.00002 0.00000 0.00068 0.00067 -2.87064 D15 -3.10345 -0.00001 0.00000 0.00099 0.00100 -3.10245 D16 0.62461 -0.00004 0.00000 0.00198 0.00198 0.62659 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008215 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-2.673948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004904 -0.047143 -0.012913 2 1 0 0.003824 -0.040395 1.062877 3 6 0 1.210620 -0.145533 -0.678532 4 6 0 -1.190577 -0.378220 -0.657350 5 1 0 1.250302 0.096732 -1.724295 6 1 0 2.117264 0.081954 -0.145532 7 1 0 -2.114407 -0.329019 -0.108003 8 1 0 -1.294476 -0.149917 -1.702020 9 6 0 0.218319 -2.473541 -1.545035 10 1 0 0.211604 -2.480095 -2.620840 11 6 0 -0.998787 -2.375303 -0.881913 12 6 0 1.402448 -2.142610 -0.898076 13 1 0 -1.040811 -2.617745 0.163893 14 1 0 -1.904336 -2.601782 -1.417034 15 1 0 2.327578 -2.192588 -1.445321 16 1 0 1.504012 -2.371185 0.146588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389328 2.121301 0.000000 4 C 1.389507 2.121296 2.412538 0.000000 5 H 2.127221 3.056278 1.074190 2.705890 0.000000 6 H 2.130223 2.437591 1.076031 3.378687 1.801203 7 H 2.130375 2.437451 3.378606 1.075948 3.756984 8 H 2.127591 3.056507 2.706114 1.074362 2.556799 9 C 2.878304 3.573151 2.674904 2.676442 2.775505 10 H 3.573152 4.423243 3.196994 3.199888 2.919371 11 C 2.676433 3.199880 3.145588 2.018799 3.446587 12 C 2.674909 3.196998 2.018246 3.145599 2.391744 13 H 2.777114 2.922699 3.448255 2.390050 4.022790 14 H 3.479307 4.043727 4.035034 2.455768 4.162706 15 H 3.477816 4.040152 2.454790 4.036118 2.545454 16 H 2.775507 2.919371 2.391742 3.446597 3.107279 6 7 8 9 10 6 H 0.000000 7 H 4.251746 0.000000 8 H 3.757178 1.801459 0.000000 9 C 3.477809 3.479317 2.777125 0.000000 10 H 4.040146 4.043736 2.922710 1.075846 0.000000 11 C 4.036105 2.455773 2.390052 1.389506 2.121295 12 C 2.454785 4.035046 3.448267 1.389328 2.121301 13 H 4.166240 2.542598 3.104215 2.127589 3.056505 14 H 4.999242 2.631186 2.542595 2.130374 2.437449 15 H 2.628160 4.999254 4.166254 2.130223 2.437592 16 H 2.545447 4.162717 4.022800 2.127221 3.056278 11 12 13 14 15 11 C 0.000000 12 C 2.412537 0.000000 13 H 1.074363 2.706113 0.000000 14 H 1.075948 3.378606 1.801460 0.000000 15 H 3.378686 1.076030 3.757176 4.251745 0.000000 16 H 2.705889 1.074191 2.556798 3.756983 1.801203 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 1.412190 -0.000633 0.277264 2 1 0 1.804165 -0.001668 1.279162 3 6 0 0.975531 -1.206090 -0.257931 4 6 0 0.976578 1.206447 -0.255587 5 1 0 0.821487 -1.277036 -1.318649 6 1 0 1.299220 -2.126314 0.196221 7 1 0 1.300297 2.125429 0.200858 8 1 0 0.822489 1.279763 -1.316312 9 6 0 -1.412192 -0.000471 -0.277263 10 1 0 -1.804168 -0.001458 -1.279160 11 6 0 -0.976433 1.206555 0.255588 12 6 0 -0.975675 -1.205981 0.257929 13 1 0 -0.822334 1.279851 1.316312 14 1 0 -1.300043 2.125577 -0.200856 15 1 0 -1.299474 -2.126166 -0.196223 16 1 0 -0.821637 -1.276946 1.318647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903101 4.0381693 2.4730333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7995167719 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) = -231.619321107 A.U. after 14 cycles Convg = 0.4740D-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 -0.000311503 -0.000031495 0.000014396 2 1 0.000017057 0.000007277 0.000007201 3 6 0.000097750 0.000053081 0.000107277 4 6 0.000212748 0.000219300 -0.000164494 5 1 -0.000005669 -0.000041313 -0.000065092 6 1 -0.000034309 0.000046555 0.000021488 7 1 -0.000018689 0.000029076 0.000030591 8 1 0.000010169 0.000067750 0.000094508 9 6 -0.000311728 -0.000028420 -0.000010169 10 1 0.000018169 -0.000003929 -0.000007557 11 6 0.000251576 -0.000174757 0.000161346 12 6 0.000103457 -0.000033376 -0.000108223 13 1 0.000021329 -0.000064734 -0.000094943 14 1 -0.000013071 -0.000032524 -0.000030158 15 1 -0.000024800 -0.000051988 -0.000021204 16 1 -0.000012486 0.000039496 0.000065034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311728 RMS 0.000105658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192189 RMS 0.000061490 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Eigenvalues --- -0.03865 0.00459 0.01611 0.01714 0.01953 Eigenvalues --- 0.01986 0.02142 0.02321 0.02428 0.02495 Eigenvalues --- 0.02680 0.02680 0.02870 0.03170 0.04443 Eigenvalues --- 0.05320 0.10077 0.13694 0.14140 0.14473 Eigenvalues --- 0.14919 0.15350 0.15365 0.15520 0.15635 Eigenvalues --- 0.15728 0.16037 0.19500 0.32276 0.32633 Eigenvalues --- 0.33171 0.33635 0.34273 0.34968 0.36023 Eigenvalues --- 0.36481 0.36486 0.37579 0.42363 0.42900 Eigenvalues --- 0.48122 0.491021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00078 -0.09924 0.11753 -0.11709 0.16105 R6 R7 R8 R9 R10 1 -0.04112 -0.00713 -0.00653 0.16089 0.39071 R11 R12 R13 R14 R15 1 0.24016 0.12192 0.00625 0.00560 -0.11669 R16 R17 R18 R19 R20 1 -0.36591 -0.10588 -0.17191 -0.04112 0.12204 R21 R22 R23 R24 R25 1 0.23997 -0.17170 -0.10576 -0.00079 0.11746 R26 R27 R28 R29 R30 1 -0.09924 0.00562 0.00629 -0.00655 -0.00711 A1 A2 A3 A4 A5 1 0.00992 -0.01363 0.00520 0.05880 0.04985 A6 A7 A8 A9 A10 1 0.03214 -0.06474 -0.06610 -0.02621 -0.01363 A11 A12 A13 A14 A15 1 0.00993 0.00518 -0.06613 -0.06473 -0.02620 A16 A17 A18 D1 D2 1 0.04989 0.05879 0.03214 -0.11489 0.15298 D3 D4 D5 D6 D7 1 -0.11679 0.15108 0.16073 -0.13548 0.16731 D8 D9 D10 D11 D12 1 -0.12890 -0.13552 0.16072 -0.12894 0.16730 D13 D14 D15 D16 1 0.15303 -0.11488 0.15114 -0.11677 RFO step: Lambda0=9.067312763D-08 Lambda=-2.95308550D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160286 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62545 0.00002 0.00000 -0.00039 -0.00039 2.62506 R3 2.62579 -0.00019 0.00000 -0.00032 -0.00032 2.62547 R4 5.05773 -0.00008 0.00000 0.00216 0.00216 5.05989 R5 5.05485 0.00010 0.00000 0.00381 0.00381 5.05866 R6 5.24495 0.00004 0.00000 0.00260 0.00260 5.24755 R7 2.02993 0.00009 0.00000 0.00005 0.00005 2.02997 R8 2.03340 -0.00004 0.00000 0.00000 0.00000 2.03341 R9 5.05484 0.00010 0.00000 0.00382 0.00381 5.05865 R10 3.81393 0.00000 0.00000 0.00515 0.00515 3.81909 R11 4.63888 0.00005 0.00000 0.00521 0.00521 4.64409 R12 4.51974 -0.00008 0.00000 0.00213 0.00213 4.52186 R13 2.03325 0.00002 0.00000 0.00003 0.00003 2.03327 R14 2.03025 -0.00013 0.00000 -0.00012 -0.00012 2.03013 R15 5.05774 -0.00008 0.00000 0.00215 0.00215 5.05990 R16 3.81498 0.00008 0.00000 0.00501 0.00501 3.81999 R17 4.51654 0.00010 0.00000 0.00546 0.00546 4.52200 R18 4.64073 0.00003 0.00000 0.00446 0.00446 4.64519 R19 5.24494 0.00004 0.00000 0.00260 0.00260 5.24754 R20 4.51974 -0.00008 0.00000 0.00212 0.00212 4.52186 R21 4.63887 0.00005 0.00000 0.00521 0.00521 4.64408 R22 4.64074 0.00003 0.00000 0.00445 0.00446 4.64519 R23 4.51654 0.00010 0.00000 0.00546 0.00546 4.52201 R24 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R25 2.62579 -0.00019 0.00000 -0.00032 -0.00032 2.62547 R26 2.62545 0.00002 0.00000 -0.00039 -0.00039 2.62506 R27 2.03025 -0.00013 0.00000 -0.00012 -0.00012 2.03013 R28 2.03325 0.00002 0.00000 0.00003 0.00002 2.03327 R29 2.03340 -0.00004 0.00000 0.00000 0.00000 2.03340 R30 2.02993 0.00009 0.00000 0.00005 0.00005 2.02997 A1 2.06283 0.00002 0.00000 0.00011 0.00011 2.06294 A2 2.06256 0.00006 0.00000 0.00009 0.00009 2.06265 A3 2.10306 -0.00008 0.00000 0.00023 0.00023 2.10329 A4 2.07460 -0.00001 0.00000 0.00022 0.00022 2.07482 A5 2.07703 -0.00003 0.00000 0.00009 0.00009 2.07713 A6 1.98605 0.00004 0.00000 0.00042 0.00042 1.98647 A7 2.07713 -0.00002 0.00000 -0.00004 -0.00004 2.07708 A8 2.07471 -0.00001 0.00000 0.00002 0.00002 2.07474 A9 1.98636 0.00002 0.00000 0.00030 0.00030 1.98667 A10 2.06256 0.00006 0.00000 0.00009 0.00009 2.06265 A11 2.06283 0.00002 0.00000 0.00011 0.00011 2.06294 A12 2.10306 -0.00008 0.00000 0.00023 0.00023 2.10329 A13 2.07471 0.00000 0.00000 0.00002 0.00002 2.07474 A14 2.07713 -0.00002 0.00000 -0.00004 -0.00004 2.07708 A15 1.98636 0.00002 0.00000 0.00030 0.00030 1.98667 A16 2.07703 -0.00003 0.00000 0.00009 0.00009 2.07713 A17 2.07460 -0.00001 0.00000 0.00022 0.00022 2.07482 A18 1.98605 0.00004 0.00000 0.00042 0.00042 1.98647 D1 -2.87064 -0.00001 0.00000 -0.00067 -0.00067 -2.87131 D2 -0.31649 0.00000 0.00000 0.00081 0.00081 -0.31569 D3 0.62659 -0.00003 0.00000 -0.00204 -0.00204 0.62455 D4 -3.10245 -0.00002 0.00000 -0.00056 -0.00056 -3.10301 D5 0.31546 0.00000 0.00000 -0.00022 -0.00022 0.31524 D6 2.87064 -0.00001 0.00000 0.00040 0.00040 2.87104 D7 3.10147 0.00001 0.00000 0.00115 0.00115 3.10263 D8 -0.62653 0.00000 0.00000 0.00177 0.00177 -0.62476 D9 2.87064 -0.00001 0.00000 0.00040 0.00040 2.87104 D10 0.31546 0.00000 0.00000 -0.00022 -0.00022 0.31524 D11 -0.62653 0.00000 0.00000 0.00177 0.00177 -0.62476 D12 3.10147 0.00001 0.00000 0.00115 0.00115 3.10263 D13 -0.31649 0.00000 0.00000 0.00081 0.00081 -0.31569 D14 -2.87064 -0.00001 0.00000 -0.00067 -0.00067 -2.87131 D15 -3.10245 -0.00002 0.00000 -0.00057 -0.00057 -3.10301 D16 0.62659 -0.00003 0.00000 -0.00204 -0.00204 0.62455 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003605 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-1.431080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005310 -0.046727 -0.012682 2 1 0 0.002607 -0.040083 1.063118 3 6 0 1.210518 -0.144284 -0.677436 4 6 0 -1.190542 -0.376796 -0.658080 5 1 0 1.250819 0.097478 -1.723316 6 1 0 2.116793 0.082952 -0.143702 7 1 0 -2.114763 -0.327145 -0.109406 8 1 0 -1.293262 -0.148654 -1.702835 9 6 0 0.217996 -2.474027 -1.545260 10 1 0 0.210465 -2.480634 -2.621063 11 6 0 -0.998471 -2.376695 -0.881186 12 6 0 1.402568 -2.143855 -0.899172 13 1 0 -1.039368 -2.618752 0.164687 14 1 0 -1.904306 -2.603690 -1.415629 15 1 0 2.327278 -2.193658 -1.447145 16 1 0 1.504646 -2.371819 0.145601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389119 2.121188 0.000000 4 C 1.389338 2.121203 2.412369 0.000000 5 H 2.127187 3.056334 1.074215 2.705533 0.000000 6 H 2.130095 2.437486 1.076032 3.378523 1.801473 7 H 2.130207 2.437308 3.378400 1.075961 3.756615 8 H 2.127399 3.056397 2.705619 1.074296 2.556042 9 C 2.879313 3.574088 2.676923 2.677581 2.776881 10 H 3.574089 4.424103 3.199425 3.200352 2.921464 11 C 2.677577 3.200348 3.147189 2.021450 3.448191 12 C 2.676926 3.199427 2.020973 3.147196 2.392868 13 H 2.777778 2.922743 3.448789 2.392941 4.023359 14 H 3.480302 4.043832 4.036797 2.458128 4.164828 15 H 3.479650 4.042698 2.457547 4.037161 2.546437 16 H 2.776882 2.921464 2.392867 3.448196 3.107203 6 7 8 9 10 6 H 0.000000 7 H 4.251520 0.000000 8 H 3.756729 1.801594 0.000000 9 C 3.479646 3.480308 2.777784 0.000000 10 H 4.042694 4.043838 2.922750 1.075850 0.000000 11 C 4.037154 2.458131 2.392942 1.389337 2.121203 12 C 2.457544 4.036803 3.448796 1.389119 2.121188 13 H 4.166012 2.546187 3.107005 2.127398 3.056396 14 H 5.000508 2.633091 2.546185 2.130207 2.437308 15 H 2.631771 5.000515 4.166021 2.130095 2.437486 16 H 2.546432 4.164834 4.023365 2.127187 3.056333 11 12 13 14 15 11 C 0.000000 12 C 2.412369 0.000000 13 H 1.074297 2.705618 0.000000 14 H 1.075962 3.378400 1.801594 0.000000 15 H 3.378523 1.076031 3.756729 4.251520 0.000000 16 H 2.705533 1.074215 2.556041 3.756615 1.801473 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 1.412599 -0.000270 0.277804 2 1 0 1.804203 -0.000477 1.279852 3 6 0 0.977214 -1.206114 -0.257017 4 6 0 0.977693 1.206255 -0.256436 5 1 0 0.822978 -1.277634 -1.317694 6 1 0 1.300832 -2.125934 0.198007 7 1 0 1.301441 2.125586 0.199317 8 1 0 0.823689 1.278408 -1.317186 9 6 0 -1.412599 -0.000180 -0.277804 10 1 0 -1.804205 -0.000361 -1.279851 11 6 0 -0.977613 1.206316 0.256437 12 6 0 -0.977294 -1.206053 0.257016 13 1 0 -0.823602 1.278457 1.317186 14 1 0 -1.301300 2.125668 -0.199316 15 1 0 -1.300974 -2.125851 -0.198007 16 1 0 -0.823061 -1.277584 1.317693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905514 4.0319780 2.4710157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7404095893 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) = -231.619322267 A.U. after 10 cycles Convg = 0.2541D-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 -0.000216903 -0.000043969 0.000011926 2 1 0.000015931 0.000003894 0.000001809 3 6 0.000139119 -0.000034995 0.000003083 4 6 0.000121147 -0.000019835 -0.000034956 5 1 -0.000001808 -0.000018730 -0.000021904 6 1 -0.000025193 -0.000014364 -0.000011243 7 1 -0.000016156 -0.000014458 0.000001678 8 1 0.000000298 -0.000020928 0.000042050 9 6 -0.000221390 0.000001643 -0.000008817 10 1 0.000016383 -0.000000776 -0.000002097 11 6 0.000114654 0.000042557 0.000033369 12 6 0.000128968 0.000061094 -0.000004709 13 1 -0.000004439 0.000020466 -0.000042201 14 1 -0.000018526 0.000010861 -0.000001318 15 1 -0.000027081 0.000009489 0.000011479 16 1 -0.000005003 0.000018051 0.000021850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221390 RMS 0.000061415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094015 RMS 0.000028498 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Eigenvalues --- -0.03769 0.00878 0.01611 0.01611 0.01953 Eigenvalues --- 0.01986 0.02149 0.02320 0.02397 0.02494 Eigenvalues --- 0.02664 0.02679 0.02867 0.03214 0.04792 Eigenvalues --- 0.05332 0.10089 0.13699 0.14134 0.14478 Eigenvalues --- 0.14924 0.15353 0.15383 0.15523 0.15636 Eigenvalues --- 0.15716 0.16039 0.19531 0.32280 0.32636 Eigenvalues --- 0.33178 0.33714 0.34372 0.35006 0.36025 Eigenvalues --- 0.36481 0.36487 0.37564 0.42181 0.42903 Eigenvalues --- 0.47857 0.491091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00071 0.09228 -0.11434 0.13705 -0.15483 R6 R7 R8 R9 R10 1 0.05488 0.00707 0.00900 -0.15482 -0.37275 R11 R12 R13 R14 R15 1 -0.22107 -0.08766 -0.00753 -0.00405 0.13688 R16 R17 R18 R19 R20 1 0.38191 0.11027 0.18665 0.05482 -0.08772 R21 R22 R23 R24 R25 1 -0.22108 0.18659 0.11023 0.00072 -0.11427 R26 R27 R28 R29 R30 1 0.09229 -0.00405 -0.00756 0.00900 0.00705 A1 A2 A3 A4 A5 1 -0.00789 0.01219 -0.00634 -0.06012 -0.05264 A6 A7 A8 A9 A10 1 -0.03253 0.06376 0.06642 0.02865 0.01219 A11 A12 A13 A14 A15 1 -0.00792 -0.00632 0.06645 0.06376 0.02864 A16 A17 A18 D1 D2 1 -0.05267 -0.06013 -0.03252 0.11788 -0.15911 D3 D4 D5 D6 D7 1 0.12184 -0.15515 -0.16180 0.13879 -0.16974 D8 D9 D10 D11 D12 1 0.13085 0.13884 -0.16180 0.13089 -0.16975 D13 D14 D15 D16 1 -0.15919 0.11785 -0.15522 0.12182 RFO step: Lambda0=2.546623495D-08 Lambda=-4.10602969D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058658 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62506 0.00009 0.00000 0.00023 0.00023 2.62529 R3 2.62547 -0.00008 0.00000 -0.00007 -0.00007 2.62540 R4 5.05989 -0.00005 0.00000 -0.00149 -0.00149 5.05839 R5 5.05866 0.00003 0.00000 -0.00045 -0.00045 5.05821 R6 5.24755 0.00002 0.00000 -0.00006 -0.00006 5.24749 R7 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 R8 2.03341 -0.00002 0.00000 -0.00006 -0.00006 2.03335 R9 5.05865 0.00003 0.00000 -0.00044 -0.00044 5.05821 R10 3.81909 -0.00003 0.00000 -0.00119 -0.00119 3.81790 R11 4.64409 -0.00002 0.00000 -0.00094 -0.00094 4.64315 R12 4.52186 -0.00003 0.00000 -0.00124 -0.00124 4.52062 R13 2.03327 0.00002 0.00000 0.00004 0.00004 2.03332 R14 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R15 5.05990 -0.00005 0.00000 -0.00150 -0.00150 5.05839 R16 3.81999 0.00000 0.00000 -0.00179 -0.00179 3.81819 R17 4.52200 -0.00002 0.00000 -0.00123 -0.00123 4.52077 R18 4.64519 -0.00001 0.00000 -0.00165 -0.00165 4.64354 R19 5.24754 0.00002 0.00000 -0.00005 -0.00005 5.24749 R20 4.52186 -0.00003 0.00000 -0.00125 -0.00125 4.52062 R21 4.64408 -0.00002 0.00000 -0.00093 -0.00093 4.64315 R22 4.64519 -0.00001 0.00000 -0.00166 -0.00166 4.64353 R23 4.52201 -0.00002 0.00000 -0.00124 -0.00124 4.52077 R24 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R25 2.62547 -0.00008 0.00000 -0.00007 -0.00007 2.62540 R26 2.62506 0.00009 0.00000 0.00023 0.00023 2.62529 R27 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R28 2.03327 0.00002 0.00000 0.00004 0.00004 2.03332 R29 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03335 R30 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 A1 2.06294 -0.00001 0.00000 -0.00005 -0.00005 2.06289 A2 2.06265 0.00003 0.00000 0.00011 0.00011 2.06275 A3 2.10329 -0.00001 0.00000 -0.00014 -0.00014 2.10315 A4 2.07482 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A5 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A6 1.98647 0.00001 0.00000 -0.00002 -0.00002 1.98645 A7 2.07708 0.00001 0.00000 -0.00003 -0.00003 2.07706 A8 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A9 1.98667 -0.00001 0.00000 -0.00011 -0.00011 1.98655 A10 2.06265 0.00003 0.00000 0.00011 0.00011 2.06275 A11 2.06294 -0.00001 0.00000 -0.00005 -0.00005 2.06289 A12 2.10329 -0.00001 0.00000 -0.00014 -0.00014 2.10315 A13 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A14 2.07708 0.00001 0.00000 -0.00003 -0.00003 2.07706 A15 1.98667 -0.00001 0.00000 -0.00011 -0.00011 1.98655 A16 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A17 2.07482 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A18 1.98647 0.00001 0.00000 -0.00002 -0.00002 1.98645 D1 -2.87131 -0.00001 0.00000 0.00029 0.00029 -2.87102 D2 -0.31569 0.00000 0.00000 0.00006 0.00006 -0.31562 D3 0.62455 -0.00002 0.00000 0.00051 0.00051 0.62506 D4 -3.10301 -0.00001 0.00000 0.00028 0.00028 -3.10273 D5 0.31524 -0.00001 0.00000 0.00037 0.00037 0.31561 D6 2.87104 0.00000 0.00000 0.00006 0.00006 2.87111 D7 3.10263 0.00000 0.00000 0.00012 0.00012 3.10274 D8 -0.62476 0.00000 0.00000 -0.00019 -0.00019 -0.62495 D9 2.87104 0.00000 0.00000 0.00006 0.00006 2.87111 D10 0.31524 -0.00001 0.00000 0.00037 0.00037 0.31561 D11 -0.62476 0.00000 0.00000 -0.00019 -0.00019 -0.62494 D12 3.10263 0.00000 0.00000 0.00012 0.00012 3.10274 D13 -0.31569 0.00000 0.00000 0.00006 0.00006 -0.31562 D14 -2.87131 -0.00001 0.00000 0.00029 0.00029 -2.87102 D15 -3.10301 -0.00001 0.00000 0.00028 0.00028 -3.10273 D16 0.62455 -0.00002 0.00000 0.00051 0.00051 0.62506 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-1.925657D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.6776 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R10 R(3,12) 2.021 -DE/DX = 0.0 ! ! R11 R(3,15) 2.4575 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.076 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(4,9) 2.6776 -DE/DX = -0.0001 ! ! R16 R(4,11) 2.0215 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3929 -DE/DX = 0.0 ! ! R18 R(4,14) 2.4581 -DE/DX = 0.0 ! ! R19 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3929 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4575 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4581 -DE/DX = 0.0 ! ! R23 R(8,11) 2.3929 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R26 R(9,12) 1.3891 -DE/DX = 0.0001 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(11,14) 1.076 -DE/DX = 0.0 ! ! R29 R(12,15) 1.076 -DE/DX = 0.0 ! ! R30 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5096 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8784 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0106 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8166 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0081 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8736 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8275 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1811 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1976 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5096 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8736 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0081 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8276 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.0106 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8783 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8166 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5138 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0875 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 35.7841 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -177.7896 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 18.0619 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 164.4986 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 177.7674 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -35.796 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.0619 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.796 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7673 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -18.0875 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.5138 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.7896 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 35.7841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005310 -0.046727 -0.012682 2 1 0 0.002607 -0.040083 1.063118 3 6 0 1.210518 -0.144284 -0.677436 4 6 0 -1.190542 -0.376796 -0.658080 5 1 0 1.250819 0.097478 -1.723316 6 1 0 2.116793 0.082952 -0.143702 7 1 0 -2.114763 -0.327145 -0.109406 8 1 0 -1.293262 -0.148654 -1.702835 9 6 0 0.217996 -2.474027 -1.545260 10 1 0 0.210465 -2.480634 -2.621063 11 6 0 -0.998471 -2.376695 -0.881186 12 6 0 1.402568 -2.143855 -0.899172 13 1 0 -1.039368 -2.618752 0.164687 14 1 0 -1.904306 -2.603690 -1.415629 15 1 0 2.327278 -2.193658 -1.447145 16 1 0 1.504646 -2.371819 0.145601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389119 2.121188 0.000000 4 C 1.389338 2.121203 2.412369 0.000000 5 H 2.127187 3.056334 1.074215 2.705533 0.000000 6 H 2.130095 2.437486 1.076032 3.378523 1.801473 7 H 2.130207 2.437308 3.378400 1.075961 3.756615 8 H 2.127399 3.056397 2.705619 1.074296 2.556042 9 C 2.879313 3.574088 2.676923 2.677581 2.776881 10 H 3.574089 4.424103 3.199425 3.200352 2.921464 11 C 2.677577 3.200348 3.147189 2.021450 3.448191 12 C 2.676926 3.199427 2.020973 3.147196 2.392868 13 H 2.777778 2.922743 3.448789 2.392941 4.023359 14 H 3.480302 4.043832 4.036797 2.458128 4.164828 15 H 3.479650 4.042698 2.457547 4.037161 2.546437 16 H 2.776882 2.921464 2.392867 3.448196 3.107203 6 7 8 9 10 6 H 0.000000 7 H 4.251520 0.000000 8 H 3.756729 1.801594 0.000000 9 C 3.479646 3.480308 2.777784 0.000000 10 H 4.042694 4.043838 2.922750 1.075850 0.000000 11 C 4.037154 2.458131 2.392942 1.389337 2.121203 12 C 2.457544 4.036803 3.448796 1.389119 2.121188 13 H 4.166012 2.546187 3.107005 2.127398 3.056396 14 H 5.000508 2.633091 2.546185 2.130207 2.437308 15 H 2.631771 5.000515 4.166021 2.130095 2.437486 16 H 2.546432 4.164834 4.023365 2.127187 3.056333 11 12 13 14 15 11 C 0.000000 12 C 2.412369 0.000000 13 H 1.074297 2.705618 0.000000 14 H 1.075962 3.378400 1.801594 0.000000 15 H 3.378523 1.076031 3.756729 4.251520 0.000000 16 H 2.705533 1.074215 2.556041 3.756615 1.801473 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 1.412599 -0.000270 0.277804 2 1 0 1.804203 -0.000477 1.279852 3 6 0 0.977214 -1.206114 -0.257017 4 6 0 0.977693 1.206255 -0.256436 5 1 0 0.822978 -1.277634 -1.317694 6 1 0 1.300832 -2.125934 0.198007 7 1 0 1.301441 2.125586 0.199317 8 1 0 0.823689 1.278408 -1.317186 9 6 0 -1.412599 -0.000180 -0.277804 10 1 0 -1.804205 -0.000361 -1.279851 11 6 0 -0.977613 1.206316 0.256437 12 6 0 -0.977294 -1.206053 0.257016 13 1 0 -0.823602 1.278457 1.317186 14 1 0 -1.301300 2.125668 -0.199316 15 1 0 -1.300974 -2.125851 -0.198007 16 1 0 -0.823061 -1.277584 1.317693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905514 4.0319780 2.4710157 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03229 -0.95514 -0.87207 Alpha occ. eigenvalues -- -0.76455 -0.74764 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50789 -0.50749 -0.50302 Alpha occ. eigenvalues -- -0.47901 -0.33696 -0.28115 Alpha virt. eigenvalues -- 0.14424 0.20655 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34099 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57361 0.87999 0.88836 0.89363 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98267 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12134 1.14682 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28957 1.29578 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41948 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48858 1.61262 1.62743 1.67675 Alpha virt. eigenvalues -- 1.77705 1.95793 2.00049 2.28231 2.30770 Alpha virt. eigenvalues -- 2.75372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303597 0.407682 0.438401 0.438518 -0.049745 -0.044492 2 H 0.407682 0.468726 -0.042374 -0.042377 0.002275 -0.002379 3 C 0.438401 -0.042374 5.372892 -0.112818 0.397089 0.387651 4 C 0.438518 -0.042377 -0.112818 5.372605 0.000550 0.003385 5 H -0.049745 0.002275 0.397089 0.000550 0.474374 -0.024078 6 H -0.044492 -0.002379 0.387651 0.003385 -0.024078 0.471767 7 H -0.044493 -0.002377 0.003384 0.387651 -0.000041 -0.000062 8 H -0.049743 0.002274 0.000556 0.397064 0.001855 -0.000042 9 C -0.052594 0.000010 -0.055766 -0.055651 -0.006377 0.001081 10 H 0.000010 0.000004 0.000215 0.000218 0.000398 -0.000016 11 C -0.055651 0.000218 -0.018444 0.093360 0.000460 0.000187 12 C -0.055766 0.000215 0.093385 -0.018443 -0.020956 -0.010540 13 H -0.006367 0.000396 0.000460 -0.020944 -0.000005 -0.000011 14 H 0.001078 -0.000016 0.000187 -0.010514 -0.000011 0.000000 15 H 0.001081 -0.000016 -0.010540 0.000187 -0.000560 -0.000291 16 H -0.006377 0.000398 -0.020956 0.000460 0.000956 -0.000560 7 8 9 10 11 12 1 C -0.044493 -0.049743 -0.052594 0.000010 -0.055651 -0.055766 2 H -0.002377 0.002274 0.000010 0.000004 0.000218 0.000215 3 C 0.003384 0.000556 -0.055766 0.000215 -0.018444 0.093385 4 C 0.387651 0.397064 -0.055651 0.000218 0.093360 -0.018443 5 H -0.000041 0.001855 -0.006377 0.000398 0.000460 -0.020956 6 H -0.000062 -0.000042 0.001081 -0.000016 0.000187 -0.010540 7 H 0.471770 -0.024077 0.001078 -0.000016 -0.010514 0.000187 8 H -0.024077 0.474409 -0.006366 0.000396 -0.020944 0.000460 9 C 0.001078 -0.006366 5.303597 0.407682 0.438519 0.438401 10 H -0.000016 0.000396 0.407682 0.468726 -0.042377 -0.042374 11 C -0.010514 -0.020944 0.438519 -0.042377 5.372605 -0.112818 12 C 0.000187 0.000460 0.438401 -0.042374 -0.112818 5.372892 13 H -0.000561 0.000955 -0.049743 0.002274 0.397064 0.000556 14 H -0.000289 -0.000561 -0.044493 -0.002377 0.387651 0.003384 15 H 0.000000 -0.000011 -0.044492 -0.002379 0.003385 0.387651 16 H -0.000011 -0.000005 -0.049745 0.002275 0.000550 0.397089 13 14 15 16 1 C -0.006367 0.001078 0.001081 -0.006377 2 H 0.000396 -0.000016 -0.000016 0.000398 3 C 0.000460 0.000187 -0.010540 -0.020956 4 C -0.020944 -0.010514 0.000187 0.000460 5 H -0.000005 -0.000011 -0.000560 0.000956 6 H -0.000011 0.000000 -0.000291 -0.000560 7 H -0.000561 -0.000289 0.000000 -0.000011 8 H 0.000955 -0.000561 -0.000011 -0.000005 9 C -0.049743 -0.044493 -0.044492 -0.049745 10 H 0.002274 -0.002377 -0.002379 0.002275 11 C 0.397064 0.387651 0.003385 0.000550 12 C 0.000556 0.003384 0.387651 0.397089 13 H 0.474409 -0.024077 -0.000042 0.001855 14 H -0.024077 0.471770 -0.000062 -0.000041 15 H -0.000042 -0.000062 0.471766 -0.024078 16 H 0.001855 -0.000041 -0.024078 0.474374 Mulliken atomic charges: 1 1 C -0.225140 2 H 0.207342 3 C -0.433321 4 C -0.433252 5 H 0.223817 6 H 0.218403 7 H 0.218372 8 H 0.223779 9 C -0.225140 10 H 0.207342 11 C -0.433252 12 C -0.433321 13 H 0.223779 14 H 0.218372 15 H 0.218403 16 H 0.223818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017798 2 H 0.000000 3 C 0.008899 4 C 0.008899 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017798 10 H 0.000000 11 C 0.008899 12 C 0.008900 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6425 ZZ= -36.8753 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3208 ZZ= 2.0880 XY= 0.0003 XZ= 2.0235 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0013 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8038 YYYY= -308.2252 ZZZZ= -86.5007 XXXY= 0.0021 XXXZ= 13.2330 YYYX= 0.0007 YYYZ= -0.0004 ZZZX= 2.6507 ZZZY= -0.0001 XXYY= -111.4972 XXZZ= -73.4846 YYZZ= -68.8255 XXYZ= -0.0002 YYXZ= 4.0239 ZZXY= 0.0001 N-N= 2.317404095893D+02 E-N=-1.001821224929D+03 KE= 2.312259471938D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(ts,modre dundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.005 309844,-0.0467267567,-0.0126821907|H,0.0026070084,-0.040083176,1.06311 82511|C,1.2105177558,-0.144284386,-0.6774363766|C,-1.1905418813,-0.376 7963202,-0.658080051|H,1.2508194785,0.0974782735,-1.7233162691|H,2.116 7934264,0.0829515086,-0.1437016319|H,-2.1147627182,-0.327144697,-0.109 4056382|H,-1.2932617508,-0.1486544883,-1.702834977|C,0.2179959037,-2.4 7402653,-1.5452595496|H,0.2104650137,-2.4806340148,-2.6210629547|C,-0. 9984705018,-2.3766945592,-0.8811856531|C,1.4025677845,-2.1438551094,-0 .8991723037|H,-1.0393675354,-2.6187523374,0.1646866195|H,-1.9043056167 ,-2.6036895033,-1.4156287426|H,2.3272782431,-2.193658429,-1.4471448028 |H,1.504646114,-2.3718188248,0.1456009002||Version=IA32W-G03RevE.01|St ate=1-A|HF=-231.6193223|RMSD=2.541e-009|RMSF=6.141e-005|Thermal=0.|Dip ole=0.0002883,0.0000286,-0.0000021|PG=C01 [X(C6H10)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 20:03:26 2011.