Entering Link 1 = C:\G03W\l1.exe PID= 2576. 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=G:/comp labs/Module 3/chairboat/Chair-higher.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 C 6 B9 2 A8 1 D7 0 H 10 B10 6 A9 2 D8 0 C 10 B11 6 A10 2 D9 0 C 12 B12 10 A11 6 D10 0 H 12 B13 10 A12 6 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.07597 B2 1.38121 B3 1.07288 B4 1.07423 B5 1.38134 B6 1.07425 B7 1.07288 B8 2.5972 B9 2.2 B10 1.07292 B11 1.38137 B12 1.38126 B13 1.07599 B14 1.07292 B15 1.07426 A1 118.10229 A2 119.75935 A3 120.03255 A4 118.10092 A5 120.02778 A6 119.76593 A7 123.72644 A8 99.64489 A9 93.93024 A10 99.62596 A11 121.97484 A12 118.1002 A13 119.76956 A14 120.04107 D1 -167.67275 D2 -14.44032 D3 164.9235 D4 14.40973 D5 167.6335 D6 -93.24223 D7 -92.15756 D8 66.09684 D9 -54.99906 D10 72.19818 D11 -92.13005 D12 27.99486 D13 -178.72268 The following ModRedundant input section has been read: B 6 10 D B 3 13 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(2,3) 1.3812 estimate D2E/DX2 ! ! R3 R(2,6) 1.3813 estimate D2E/DX2 ! ! R4 R(2,10) 2.7868 estimate D2E/DX2 ! ! R5 R(2,11) 2.845 estimate D2E/DX2 ! ! R6 R(2,13) 2.7869 estimate D2E/DX2 ! ! R7 R(2,15) 2.8449 estimate D2E/DX2 ! ! R8 R(3,4) 1.0729 estimate D2E/DX2 ! ! R9 R(3,5) 1.0742 estimate D2E/DX2 ! ! R10 R(3,12) 2.7863 estimate D2E/DX2 ! ! R11 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5128 estimate D2E/DX2 ! ! R13 R(3,16) 2.5974 estimate D2E/DX2 ! ! R14 R(4,12) 2.8437 estimate D2E/DX2 ! ! R15 R(4,13) 2.5123 estimate D2E/DX2 ! ! R16 R(5,13) 2.598 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.5972 estimate D2E/DX2 ! ! R20 R(6,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,11) 2.5129 estimate D2E/DX2 ! ! R22 R(6,12) 2.7865 estimate D2E/DX2 ! ! R23 R(7,10) 2.5977 estimate D2E/DX2 ! ! R24 R(8,10) 2.5129 estimate D2E/DX2 ! ! R25 R(8,12) 2.8446 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.3813 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0729 estimate D2E/DX2 ! ! R32 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(1,2,3) 118.1023 estimate D2E/DX2 ! ! A2 A(1,2,6) 118.1009 estimate D2E/DX2 ! ! A3 A(3,2,6) 121.9694 estimate D2E/DX2 ! ! A4 A(2,3,4) 119.7594 estimate D2E/DX2 ! ! A5 A(2,3,5) 120.0325 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9992 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0278 estimate D2E/DX2 ! ! A8 A(2,6,8) 119.7659 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9943 estimate D2E/DX2 ! ! A10 A(9,10,11) 115.0003 estimate D2E/DX2 ! ! A11 A(9,10,12) 120.0388 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7715 estimate D2E/DX2 ! ! A13 A(10,12,13) 121.9748 estimate D2E/DX2 ! ! A14 A(10,12,14) 118.1002 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1023 estimate D2E/DX2 ! ! A16 A(12,13,15) 119.7696 estimate D2E/DX2 ! ! A17 A(12,13,16) 120.0411 estimate D2E/DX2 ! ! A18 A(15,13,16) 115.0009 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -167.6728 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -14.4403 estimate D2E/DX2 ! ! D3 D(6,2,3,4) 28.0194 estimate D2E/DX2 ! ! D4 D(6,2,3,5) -178.7482 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 14.4097 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 167.6335 estimate D2E/DX2 ! ! D7 D(3,2,6,7) 178.7178 estimate D2E/DX2 ! ! D8 D(3,2,6,8) -28.0584 estimate D2E/DX2 ! ! D9 D(9,10,12,13) 178.7167 estimate D2E/DX2 ! ! D10 D(9,10,12,14) 14.3885 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -28.0034 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 167.6683 estimate D2E/DX2 ! ! D13 D(10,12,13,15) 27.9949 estimate D2E/DX2 ! ! D14 D(10,12,13,16) -178.7227 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -167.6772 estimate D2E/DX2 ! ! D16 D(14,12,13,16) -14.3948 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.075975 3 6 0 1.218373 0.000000 1.726588 4 1 0 1.259513 -0.198846 2.780075 5 1 0 2.116871 -0.231917 1.185395 6 6 0 -1.176568 0.316945 1.726624 7 1 0 -2.104352 0.327171 1.185217 8 1 0 -1.268377 0.135110 2.779990 9 1 0 -1.788312 2.715243 2.513629 10 6 0 -0.889630 2.484276 1.972268 11 1 0 -0.930885 2.683778 0.918871 12 6 0 0.328841 2.483669 2.623051 13 6 0 1.505445 2.167299 1.972365 14 1 0 0.328721 2.483062 3.699042 15 1 0 1.597135 2.349079 0.918944 16 1 0 2.433280 2.156610 2.513699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113183 1.381206 0.000000 4 H 3.058551 2.128349 1.072878 0.000000 5 H 2.437230 2.132346 1.074232 1.810846 0.000000 6 C 2.113291 1.381344 2.415823 2.703755 3.382443 7 H 2.437227 2.132433 3.382400 3.759768 4.258087 8 H 3.058656 2.128544 2.704041 2.549854 3.759966 9 H 4.109615 3.554920 4.127001 4.225180 5.069558 10 C 3.294376 2.786828 3.267364 3.531362 4.127460 11 H 2.985555 2.844977 3.531909 4.070804 4.226243 12 C 3.627278 2.944520 2.786311 2.843711 3.555041 13 C 3.294506 2.786945 2.200000 2.512274 2.597961 14 H 4.467277 3.626863 3.293577 2.983874 4.109381 15 H 2.985544 2.844938 2.512752 3.173282 2.646255 16 H 4.109806 3.555119 2.597404 2.645158 2.751285 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072880 1.810812 0.000000 9 H 2.597199 2.750900 2.645443 0.000000 10 C 2.200000 2.597712 2.512857 1.074266 0.000000 11 H 2.512911 2.646047 3.173857 1.810917 1.072915 12 C 2.786492 3.555037 2.844551 2.132590 1.381373 13 C 3.267628 4.127506 3.532158 3.382609 2.415959 14 H 3.293690 4.109383 2.984671 2.437405 2.113321 15 H 3.532046 4.226112 4.071402 3.760099 2.704028 16 H 4.127331 5.069696 4.226067 4.258393 3.382639 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.704127 1.381260 0.000000 14 H 3.058797 1.075990 2.113243 0.000000 15 H 2.550080 2.128536 1.072915 3.058720 0.000000 16 H 3.760185 2.132508 1.074260 2.437371 1.810919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.803994 -0.000853 -1.317497 2 6 0 -1.440497 -0.000680 -0.304781 3 6 0 -1.069654 -1.208343 0.253571 4 1 0 -0.894179 -1.275136 1.309892 5 1 0 -1.357475 -2.129640 -0.217963 6 6 0 -1.070841 1.207479 0.253623 7 1 0 -1.359225 2.128446 -0.218250 8 1 0 -0.896018 1.274717 1.310027 9 1 0 1.356820 2.129787 0.218265 10 6 0 1.069853 1.208432 -0.253753 11 1 0 0.895006 1.275425 -1.310203 12 6 0 1.440199 0.000592 0.304958 13 6 0 1.071070 -1.207527 -0.253675 14 1 0 1.803119 0.000803 1.317897 15 1 0 0.896163 -1.274655 -1.310107 16 1 0 1.359004 -2.128606 0.218281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619578 3.6638755 2.3301533 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7235492210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.551931141 A.U. after 13 cycles Convg = 0.9754D-08 -V/T = 2.0090 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18001 -10.17999 -10.17999 -10.17996 -10.16781 Alpha occ. eigenvalues -- -10.16777 -0.80156 -0.76087 -0.68764 -0.64034 Alpha occ. eigenvalues -- -0.55279 -0.54586 -0.47339 -0.45931 -0.43269 Alpha occ. eigenvalues -- -0.41113 -0.37454 -0.35918 -0.35669 -0.35327 Alpha occ. eigenvalues -- -0.33996 -0.22614 -0.21620 Alpha virt. eigenvalues -- 0.01129 0.02097 0.10979 0.11462 0.12767 Alpha virt. eigenvalues -- 0.13632 0.15199 0.15777 0.19423 0.19428 Alpha virt. eigenvalues -- 0.20540 0.20595 0.22908 0.31935 0.32037 Alpha virt. eigenvalues -- 0.37249 0.37300 0.50121 0.50456 0.51491 Alpha virt. eigenvalues -- 0.51628 0.56511 0.57652 0.60536 0.64430 Alpha virt. eigenvalues -- 0.64569 0.66555 0.66833 0.68879 0.72777 Alpha virt. eigenvalues -- 0.79253 0.82734 0.83631 0.86121 0.87570 Alpha virt. eigenvalues -- 0.87582 0.88439 0.90811 0.94577 0.96027 Alpha virt. eigenvalues -- 0.97329 0.98337 0.99100 1.10522 1.10597 Alpha virt. eigenvalues -- 1.17997 1.19881 1.21478 1.36501 1.39563 Alpha virt. eigenvalues -- 1.40320 1.51685 1.54593 1.55346 1.70949 Alpha virt. eigenvalues -- 1.72360 1.76703 1.78777 1.81085 1.88325 Alpha virt. eigenvalues -- 2.00455 2.00468 2.04301 2.04636 2.06933 Alpha virt. eigenvalues -- 2.08972 2.16467 2.23772 2.26885 2.29009 Alpha virt. eigenvalues -- 2.29726 2.31405 2.33844 2.52948 2.56820 Alpha virt. eigenvalues -- 2.57985 2.58134 2.77873 2.82685 2.90068 Alpha virt. eigenvalues -- 2.92590 4.17329 4.27619 4.28593 4.38926 Alpha virt. eigenvalues -- 4.40857 4.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.619372 0.377745 -0.055344 0.006060 -0.007416 -0.055338 2 C 0.377745 4.723031 0.571706 -0.034298 -0.027613 0.571574 3 C -0.055344 0.571706 5.079547 0.374853 0.363788 -0.044909 4 H 0.006060 -0.034298 0.374853 0.567761 -0.043062 -0.010139 5 H -0.007416 -0.027613 0.363788 -0.043062 0.571122 0.005604 6 C -0.055338 0.571574 -0.044909 -0.010139 0.005604 5.079598 7 H -0.007415 -0.027613 0.005603 -0.000041 -0.000230 0.363781 8 H 0.006057 -0.034278 -0.010138 0.005628 -0.000042 0.374848 9 H -0.000026 0.001064 0.000416 -0.000030 -0.000001 -0.005764 10 C -0.000805 -0.026083 -0.020215 -0.000042 0.000416 0.116203 11 H 0.001161 -0.003892 -0.000043 0.000071 -0.000030 -0.012458 12 C -0.000161 -0.034827 -0.026097 -0.003909 0.001066 -0.026084 13 C -0.000809 -0.026075 0.116122 -0.012493 -0.005748 -0.020208 14 H 0.000022 -0.000159 -0.000810 0.001165 -0.000026 -0.000807 15 H 0.001161 -0.003895 -0.012460 0.001365 -0.001225 -0.000042 16 H -0.000026 0.001065 -0.005758 -0.001228 -0.000323 0.000416 7 8 9 10 11 12 1 H -0.007415 0.006057 -0.000026 -0.000805 0.001161 -0.000161 2 C -0.027613 -0.034278 0.001064 -0.026083 -0.003892 -0.034827 3 C 0.005603 -0.010138 0.000416 -0.020215 -0.000043 -0.026097 4 H -0.000041 0.005628 -0.000030 -0.000042 0.000071 -0.003909 5 H -0.000230 -0.000042 -0.000001 0.000416 -0.000030 0.001066 6 C 0.363781 0.374848 -0.005764 0.116203 -0.012458 -0.026084 7 H 0.571131 -0.043067 -0.000324 -0.005752 -0.001225 0.001066 8 H -0.043067 0.567726 -0.001227 -0.012475 0.001364 -0.003904 9 H -0.000324 -0.001227 0.571084 0.363789 -0.043057 -0.027606 10 C -0.005752 -0.012475 0.363789 5.079560 0.374835 0.571579 11 H -0.001225 0.001364 -0.043057 0.374835 0.567685 -0.034277 12 C 0.001066 -0.003904 -0.027606 0.571579 -0.034277 4.723042 13 C 0.000416 -0.000043 0.005600 -0.044891 -0.010132 0.571670 14 H -0.000026 0.001163 -0.007410 -0.055332 0.006055 0.377739 15 H -0.000030 0.000071 -0.000041 -0.010136 0.005626 -0.034282 16 H -0.000001 -0.000030 -0.000230 0.005601 -0.000041 -0.027608 13 14 15 16 1 H -0.000809 0.000022 0.001161 -0.000026 2 C -0.026075 -0.000159 -0.003895 0.001065 3 C 0.116122 -0.000810 -0.012460 -0.005758 4 H -0.012493 0.001165 0.001365 -0.001228 5 H -0.005748 -0.000026 -0.001225 -0.000323 6 C -0.020208 -0.000807 -0.000042 0.000416 7 H 0.000416 -0.000026 -0.000030 -0.000001 8 H -0.000043 0.001163 0.000071 -0.000030 9 H 0.005600 -0.007410 -0.000041 -0.000230 10 C -0.044891 -0.055332 -0.010136 0.005601 11 H -0.010132 0.006055 0.005626 -0.000041 12 C 0.571670 0.377739 -0.034282 -0.027608 13 C 5.079555 -0.055338 0.374841 0.363793 14 H -0.055338 0.619344 0.006057 -0.007412 15 H 0.374841 0.006057 0.567689 -0.043057 16 H 0.363793 -0.007412 -0.043057 0.571085 Mulliken atomic charges: 1 1 H 0.115762 2 C -0.027453 3 C -0.336260 4 H 0.148338 5 H 0.143720 6 C -0.336273 7 H 0.143728 8 H 0.148347 9 H 0.143763 10 C -0.336252 11 H 0.148358 12 C -0.027407 13 C -0.336260 14 H 0.115776 15 H 0.148357 16 H 0.143756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.088309 3 C -0.044201 4 H 0.000000 5 H 0.000000 6 C -0.044199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.044132 11 H 0.000000 12 C 0.088369 13 C -0.044147 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.4828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8488 YY= -35.5163 ZZ= -35.9379 XY= -0.0032 XZ= 1.6875 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0812 YY= 2.2513 ZZ= 1.8298 XY= -0.0032 XZ= 1.6875 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0072 YYY= -0.0004 ZZZ= -0.0002 XYY= -0.0003 XXY= -0.0008 XXZ= -0.0030 XZZ= 0.0025 YZZ= 0.0014 YYZ= 0.0009 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.4090 YYYY= -312.4490 ZZZZ= -91.5722 XXXY= -0.0209 XXXZ= 11.0215 YYYX= -0.0049 YYYZ= 0.0052 ZZZX= 1.5179 ZZZY= 0.0021 XXYY= -115.8706 XXZZ= -78.1867 YYZZ= -69.2492 XXYZ= 0.0029 YYXZ= 3.7450 ZZXY= -0.0024 N-N= 2.277235492210D+02 E-N=-9.978105381303D+02 KE= 2.324572278959D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000122376 0.000944990 -0.010217391 2 6 -0.001014091 -0.007107084 0.000373416 3 6 0.004041689 0.009985294 -0.000732788 4 1 0.000635898 -0.001962129 0.009271001 5 1 0.007978587 -0.002897346 -0.004151787 6 6 -0.001238071 0.010725070 -0.000809286 7 1 -0.008447508 -0.000737595 -0.004149524 8 1 -0.001108007 -0.001707773 0.009274927 9 1 -0.007939068 0.002925970 0.004145172 10 6 -0.003966987 -0.010094110 0.000803720 11 1 -0.000618721 0.001950996 -0.009244420 12 6 0.000889578 0.007199039 -0.000412746 13 6 0.001250547 -0.010744589 0.000743055 14 1 -0.000128008 -0.000953618 0.010203441 15 1 0.001111405 0.001725957 -0.009243880 16 1 0.008430382 0.000746925 0.004147089 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744589 RMS 0.005590420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011628180 RMS 0.004888355 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000042 0.000041 -0.000016 2 6 0 -0.000032 0.000094 1.075959 3 6 0 1.218553 0.000377 1.726646 4 1 0 1.259609 -0.198853 2.780225 5 1 0 2.117034 -0.231906 1.185218 6 6 0 -1.176674 0.316949 1.726638 7 1 0 -2.104445 0.327087 1.185273 8 1 0 -1.268482 0.135137 2.780018 9 1 0 -1.788380 2.715347 2.513572 10 6 0 -0.889733 2.484300 1.972254 11 1 0 -0.930994 2.683778 0.918843 12 6 0 0.328786 2.483587 2.623068 13 6 0 1.505521 2.166888 1.972307 14 1 0 0.328669 2.483033 3.699058 15 1 0 1.597230 2.349061 0.918795 16 1 0 2.433435 2.156557 2.513876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113372 1.381428 0.000000 4 H 3.058761 2.128567 1.073035 0.000000 5 H 2.437333 2.132540 1.074415 1.811164 0.000000 6 C 2.113345 1.381401 2.416057 2.703992 3.382734 7 H 2.437289 2.132470 3.382623 3.759966 4.258328 8 H 3.058722 2.128620 2.704274 2.550058 3.760296 9 H 4.109643 3.554930 4.126980 4.225388 5.069821 10 C 3.294380 2.786789 3.267272 3.531543 4.127693 11 H 2.985535 2.844915 3.531819 4.071000 4.226422 12 C 3.627216 2.944386 2.785963 2.843697 3.555157 13 C 3.294238 2.786598 2.199198 2.511958 2.597628 14 H 4.467265 3.626801 3.293309 2.983859 4.109566 15 H 2.985529 2.844924 2.512436 3.173447 2.646236 16 H 4.109991 3.555235 2.597071 2.645139 2.751399 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.072891 1.810770 0.000000 9 H 2.597260 2.751011 2.645519 0.000000 10 C 2.200016 2.597773 2.512866 1.074232 0.000000 11 H 2.512921 2.646122 3.173869 1.810875 1.072926 12 C 2.786452 3.555047 2.844489 2.132626 1.381430 13 C 3.267537 4.127486 3.532067 3.382833 2.416194 14 H 3.293694 4.109411 2.984651 2.437467 2.113376 15 H 3.532227 4.226320 4.071598 3.760297 2.704265 16 H 4.127564 5.069960 4.226246 4.258634 3.382930 11 12 13 14 15 11 H 0.000000 12 C 2.128733 0.000000 13 C 2.704360 1.381482 0.000000 14 H 3.058863 1.075990 2.113432 0.000000 15 H 2.550284 2.128754 1.073073 3.058931 0.000000 16 H 3.760515 2.132702 1.074443 2.437474 1.811237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.804030 0.000812 -1.317436 2 6 0 1.440434 0.000642 -0.304757 3 6 0 1.069247 1.208477 0.253543 4 1 0 0.894058 1.275238 1.310074 5 1 0 1.357513 2.129806 -0.218075 6 6 0 1.070834 -1.207579 0.253691 7 1 0 1.359308 -2.128521 -0.218098 8 1 0 0.895933 -1.274819 1.310092 9 1 0 -1.356899 -2.129864 0.218114 10 6 0 -1.069843 -1.208534 -0.253821 11 1 0 -0.894918 -1.275529 -1.310269 12 6 0 -1.440136 -0.000633 0.304934 13 6 0 -1.070666 1.207660 -0.253648 14 1 0 -1.803155 -0.000849 1.317836 15 1 0 -0.896045 1.274755 -1.310289 16 1 0 -1.359046 2.128769 0.218393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612250 3.6645226 2.3302472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7188439496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.551963436 A.U. after 14 cycles Convg = 0.9511D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124317 0.000946982 -0.010214280 2 6 -0.001011582 -0.007101179 0.000475881 3 6 0.004026654 0.009993154 -0.000747233 4 1 0.000642939 -0.001949183 0.009155455 5 1 0.007874969 -0.002866235 -0.004072458 6 6 -0.001119588 0.010646290 -0.000845284 7 1 -0.008466033 -0.000733780 -0.004168369 8 1 -0.001101691 -0.001699348 0.009267966 9 1 -0.007957954 0.002927074 0.004164007 10 6 -0.003832110 -0.010048890 0.000839690 11 1 -0.000614813 0.001941220 -0.009237437 12 6 0.000890437 0.007192820 -0.000515098 13 6 0.001234035 -0.010748373 0.000757229 14 1 -0.000126655 -0.000956034 0.010200333 15 1 0.001114780 0.001711522 -0.009128226 16 1 0.008322296 0.000743959 0.004067824 ------------------------------------------------------------------- Cartesian Forces: Max 0.010748373 RMS 0.005567086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011511649 RMS 0.004856048 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000052 0.000029 -0.000016 2 6 0 0.000055 0.000082 1.075959 3 6 0 1.218477 -0.000023 1.726602 4 1 0 1.259622 -0.198846 2.780104 5 1 0 2.116939 -0.232021 1.185451 6 6 0 -1.176644 0.317356 1.726682 7 1 0 -2.104506 0.327224 1.185040 8 1 0 -1.268472 0.135128 2.780139 9 1 0 -1.788475 2.715232 2.513805 10 6 0 -0.889810 2.483900 1.972210 11 1 0 -0.930982 2.683784 0.918722 12 6 0 0.328873 2.483576 2.623068 13 6 0 1.505551 2.167294 1.972351 14 1 0 0.328764 2.483021 3.699058 15 1 0 1.597240 2.349051 0.918916 16 1 0 2.433373 2.156693 2.513642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113237 1.381263 0.000000 4 H 3.058617 2.128425 1.072888 0.000000 5 H 2.437292 2.132383 1.074198 1.810804 0.000000 6 C 2.113480 1.381566 2.416057 2.703988 3.382667 7 H 2.437331 2.132627 3.382691 3.760098 4.258328 8 H 3.058867 2.128762 2.704278 2.550058 3.760164 9 H 4.109800 3.555036 4.127234 4.225359 5.069821 10 C 3.294108 2.786481 3.267272 3.531271 4.127439 11 H 2.985540 2.844962 3.532091 4.071000 4.226451 12 C 3.627217 2.944386 2.786271 2.843649 3.555051 13 C 3.294511 2.786906 2.200016 2.512283 2.598023 14 H 4.467265 3.626801 3.293582 2.983854 4.109409 15 H 2.985524 2.844876 2.512761 3.173293 2.646331 16 H 4.109834 3.555129 2.597466 2.645234 2.751396 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.073038 1.811131 0.000000 9 H 2.596865 2.751013 2.645424 0.000000 10 C 2.199198 2.597379 2.512541 1.074448 0.000000 11 H 2.512595 2.646028 3.174023 1.811235 1.073073 12 C 2.786144 3.555153 2.844536 2.132784 1.381595 13 C 3.267537 4.127739 3.532339 3.382900 2.416194 14 H 3.293422 4.109568 2.984656 2.437508 2.113511 15 H 3.531955 4.226291 4.071598 3.760429 2.704261 16 H 4.127310 5.069960 4.226275 4.258634 3.382862 11 12 13 14 15 11 H 0.000000 12 C 2.128876 0.000000 13 C 2.704364 1.381317 0.000000 14 H 3.059008 1.075990 2.113298 0.000000 15 H 2.550284 2.128611 1.072926 3.058786 0.000000 16 H 3.760382 2.132544 1.074226 2.437433 1.810877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804030 -0.000898 -1.317436 2 6 0 -1.440434 -0.000721 -0.304757 3 6 0 -1.069645 -1.208445 0.253639 4 1 0 -0.894092 -1.275240 1.309958 5 1 0 -1.357554 -2.129718 -0.217812 6 6 0 -1.070436 1.207612 0.253596 7 1 0 -1.359267 2.128609 -0.218361 8 1 0 -0.895900 1.274817 1.310208 9 1 0 1.356858 2.129952 0.218376 10 6 0 1.069446 1.208566 -0.253725 11 1 0 0.894885 1.275527 -1.310385 12 6 0 1.440136 0.000553 0.304934 13 6 0 1.071063 -1.207627 -0.253744 14 1 0 1.803156 0.000762 1.317836 15 1 0 0.896078 -1.274757 -1.310173 16 1 0 1.359087 -2.128681 0.218130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612251 3.6645225 2.3302472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7188451578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.551963446 A.U. after 14 cycles Convg = 0.9895D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000121023 0.000947395 -0.010214285 2 6 -0.001014773 -0.007100764 0.000475768 3 6 0.003906737 0.009940085 -0.000768811 4 1 0.000631990 -0.001952360 0.009264040 5 1 0.007997475 -0.002898492 -0.004170641 6 6 -0.001221632 0.010728776 -0.000823478 7 1 -0.008339431 -0.000734558 -0.004070216 8 1 -0.001111406 -0.001693342 0.009159259 9 1 -0.007835519 0.002895024 0.004065932 10 6 -0.003952085 -0.010102071 0.000817788 11 1 -0.000625753 0.001937905 -0.009128729 12 6 0.000887274 0.007193209 -0.000515037 13 6 0.001132048 -0.010665828 0.000779050 14 1 -0.000129940 -0.000955596 0.010200334 15 1 0.001105085 0.001717533 -0.009236899 16 1 0.008448905 0.000743085 0.004165924 ------------------------------------------------------------------- Cartesian Forces: Max 0.010728776 RMS 0.005567060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011513952 RMS 0.004856063 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01858 -0.00128 0.01621 0.01712 0.01739 Eigenvalues --- 0.01858 0.02062 0.02097 0.02169 0.02228 Eigenvalues --- 0.02366 0.02384 0.02402 0.02566 0.02609 Eigenvalues --- 0.02648 0.10578 0.12546 0.13774 0.14440 Eigenvalues --- 0.15077 0.15199 0.15261 0.15334 0.15672 Eigenvalues --- 0.15748 0.15996 0.18746 0.32778 0.33018 Eigenvalues --- 0.33479 0.33758 0.33841 0.35312 0.35819 Eigenvalues --- 0.36467 0.36484 0.36600 0.43332 0.43359 Eigenvalues --- 0.45355 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 0.07429 -0.07422 0.16225 -0.02136 R6 R7 R8 R9 R10 1 -0.16281 0.02120 -0.00123 0.00229 -0.16270 R11 R12 R13 R14 R15 1 -0.37437 -0.11514 -0.23453 0.02129 -0.11507 R16 R17 R18 R19 R20 1 -0.23469 -0.00221 0.00136 0.23570 0.37587 R21 R22 R23 R24 R25 1 0.11657 0.16223 0.23589 0.11657 -0.02134 R26 R27 R28 R29 R30 1 -0.00220 0.00136 -0.07421 0.07429 0.00005 R31 R32 A1 A2 A3 1 -0.00122 0.00228 -0.01028 0.00998 0.00052 A4 A5 A6 A7 A8 1 -0.04396 -0.04825 -0.01731 0.04867 0.04418 A9 A10 A11 A12 A13 1 0.01719 0.01712 0.04860 0.04413 0.00051 A14 A15 A16 A17 A18 1 0.00998 -0.01029 -0.04392 -0.04816 -0.01728 D1 D2 D3 D4 D5 1 0.11954 -0.14965 0.11715 -0.15204 -0.15052 D6 D7 D8 D9 D10 1 0.11978 -0.15117 0.11914 -0.15139 -0.15072 D11 D12 D13 D14 D15 1 0.11908 0.11975 0.11725 -0.15213 0.11962 D16 1 -0.14976 RFO step: Lambda0=1.578395128D-09 Lambda=-6.94166436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.01547716 RMS(Int)= 0.00055796 Iteration 2 RMS(Cart)= 0.00040812 RMS(Int)= 0.00038299 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00038299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.01022 0.00000 0.01050 0.01050 2.04379 R2 2.61010 0.01163 0.00000 0.01158 0.01148 2.62158 R3 2.61036 0.01154 0.00000 0.01101 0.01092 2.62128 R4 5.26634 0.00112 0.00000 -0.02835 -0.02847 5.23788 R5 5.37623 0.00154 0.00000 -0.00606 -0.00571 5.37051 R6 5.26656 0.00113 0.00000 -0.02886 -0.02898 5.23759 R7 5.37615 0.00154 0.00000 -0.00607 -0.00572 5.37043 R8 2.02745 0.00963 0.00000 0.01066 0.01066 2.03811 R9 2.03000 0.00934 0.00000 0.01069 0.01067 2.04067 R10 5.26536 0.00114 0.00000 -0.02857 -0.02869 5.23668 R11 4.15740 -0.00648 0.00000 -0.10426 -0.10444 4.05296 R12 4.74841 -0.00107 0.00000 -0.06950 -0.06966 4.67875 R13 4.90838 0.00009 0.00000 -0.04860 -0.04856 4.85983 R14 5.37384 0.00157 0.00000 -0.00566 -0.00532 5.36852 R15 4.74751 -0.00107 0.00000 -0.06940 -0.06956 4.67795 R16 4.90943 0.00009 0.00000 -0.04891 -0.04887 4.86057 R17 2.03003 0.00933 0.00000 0.01073 0.01071 2.04075 R18 2.02745 0.00965 0.00000 0.01075 0.01074 2.03819 R19 4.90799 0.00010 0.00000 -0.04795 -0.04791 4.86008 R20 4.15740 -0.00648 0.00000 -0.10362 -0.10380 4.05360 R21 4.74871 -0.00110 0.00000 -0.07013 -0.07030 4.67842 R22 5.26571 0.00113 0.00000 -0.02818 -0.02830 5.23741 R23 4.90896 0.00010 0.00000 -0.04828 -0.04824 4.86072 R24 4.74861 -0.00110 0.00000 -0.07018 -0.07035 4.67826 R25 5.37542 0.00155 0.00000 -0.00592 -0.00558 5.36985 R26 2.03007 0.00931 0.00000 0.01070 0.01067 2.04074 R27 2.02752 0.00962 0.00000 0.01072 0.01071 2.03823 R28 2.61042 0.01149 0.00000 0.01095 0.01085 2.62127 R29 2.61020 0.01155 0.00000 0.01149 0.01140 2.62160 R30 2.03333 0.01021 0.00000 0.01048 0.01048 2.04381 R31 2.02752 0.00961 0.00000 0.01064 0.01064 2.03815 R32 2.03006 0.00932 0.00000 0.01065 0.01063 2.04068 A1 2.06127 -0.00038 0.00000 -0.00011 -0.00038 2.06089 A2 2.06125 -0.00039 0.00000 -0.00005 -0.00033 2.06092 A3 2.12877 0.00084 0.00000 -0.01227 -0.01296 2.11580 A4 2.09020 -0.00079 0.00000 -0.01045 -0.01130 2.07889 A5 2.09496 0.00079 0.00000 -0.01211 -0.01272 2.08225 A6 2.00711 -0.00016 0.00000 -0.00540 -0.00613 2.00099 A7 2.09488 0.00079 0.00000 -0.01197 -0.01257 2.08231 A8 2.09031 -0.00081 0.00000 -0.01037 -0.01120 2.07911 A9 2.00703 -0.00015 0.00000 -0.00536 -0.00607 2.00096 A10 2.00713 -0.00015 0.00000 -0.00536 -0.00608 2.00105 A11 2.09507 0.00077 0.00000 -0.01203 -0.01263 2.08244 A12 2.09041 -0.00081 0.00000 -0.01040 -0.01124 2.07916 A13 2.12886 0.00085 0.00000 -0.01227 -0.01296 2.11590 A14 2.06124 -0.00039 0.00000 -0.00005 -0.00033 2.06091 A15 2.06127 -0.00039 0.00000 -0.00011 -0.00039 2.06088 A16 2.09037 -0.00079 0.00000 -0.01048 -0.01134 2.07904 A17 2.09511 0.00077 0.00000 -0.01216 -0.01278 2.08233 A18 2.00714 -0.00015 0.00000 -0.00540 -0.00614 2.00101 D1 -2.92644 -0.00020 0.00000 0.02258 0.02234 -2.90410 D2 -0.25203 -0.00062 0.00000 -0.04639 -0.04612 -0.29815 D3 0.48903 -0.00044 0.00000 0.07473 0.07432 0.56335 D4 -3.11974 -0.00087 0.00000 0.00576 0.00586 -3.11389 D5 0.25150 0.00063 0.00000 0.04612 0.04585 0.29735 D6 2.92576 0.00019 0.00000 -0.02219 -0.02196 2.90379 D7 3.11921 0.00088 0.00000 -0.00604 -0.00613 3.11308 D8 -0.48971 0.00044 0.00000 -0.07436 -0.07395 -0.56366 D9 3.11920 0.00090 0.00000 -0.00596 -0.00605 3.11315 D10 0.25113 0.00065 0.00000 0.04630 0.04603 0.29716 D11 -0.48875 0.00041 0.00000 -0.07465 -0.07424 -0.56300 D12 2.92636 0.00017 0.00000 -0.02240 -0.02216 2.90420 D13 0.48860 -0.00043 0.00000 0.07494 0.07452 0.56313 D14 -3.11930 -0.00090 0.00000 0.00562 0.00571 -3.11359 D15 -2.92652 -0.00018 0.00000 0.02269 0.02246 -2.90406 D16 -0.25124 -0.00065 0.00000 -0.04663 -0.04636 -0.29759 Item Value Threshold Converged? Maximum Force 0.011628 0.000450 NO RMS Force 0.004888 0.000300 NO Maximum Displacement 0.052841 0.001800 NO RMS Displacement 0.015457 0.001200 NO Predicted change in Energy=-2.622053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001365 -0.011788 -0.009299 2 6 0 -0.000952 -0.007196 1.072220 3 6 0 1.222861 0.027629 1.724617 4 1 0 1.260923 -0.188664 2.780539 5 1 0 2.119620 -0.227906 1.179953 6 6 0 -1.173671 0.344689 1.724148 7 1 0 -2.105814 0.331884 1.179020 8 1 0 -1.267341 0.145600 2.780032 9 1 0 -1.790876 2.711188 2.519844 10 6 0 -0.894056 2.456642 1.974745 11 1 0 -0.932613 2.673325 0.918854 12 6 0 0.329780 2.490895 2.626776 13 6 0 1.502514 2.139337 1.974336 14 1 0 0.330482 2.494973 3.708305 15 1 0 1.595765 2.338717 0.918490 16 1 0 2.434799 2.152154 2.519155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081529 0.000000 3 C 2.122910 1.387283 0.000000 4 H 3.067223 2.131576 1.078519 0.000000 5 H 2.441230 2.134747 1.079877 1.816804 0.000000 6 C 2.122785 1.387120 2.417415 2.706969 3.386707 7 H 2.441090 2.134672 3.386787 3.764406 4.262354 8 H 3.067220 2.131598 2.707199 2.550266 3.764474 9 H 4.124745 3.562170 4.112966 4.217889 5.072037 10 C 3.290361 2.771765 3.231718 3.505836 4.113482 11 H 2.989736 2.841954 3.506426 4.058134 4.219175 12 C 3.649928 2.960825 2.771130 2.840899 3.562120 13 C 3.289954 2.771611 2.144732 2.475463 2.572101 14 H 4.496060 3.649609 3.289247 2.988039 4.124033 15 H 2.989396 2.841908 2.475889 3.157055 2.632554 16 H 4.124393 3.562204 2.571710 2.631679 2.749088 6 7 8 9 10 6 C 0.000000 7 H 1.079916 0.000000 8 H 1.078565 1.816860 0.000000 9 H 2.571846 2.749197 2.631356 0.000000 10 C 2.145071 2.572184 2.475631 1.079914 0.000000 11 H 2.475712 2.631811 3.156806 1.816926 1.078584 12 C 2.771516 3.562224 2.841600 2.134747 1.387117 13 C 3.231923 4.113326 3.506599 3.386889 2.417484 14 H 3.289845 4.124533 2.989027 2.441177 2.122779 15 H 3.506424 4.218642 4.058630 3.764626 2.707173 16 H 4.113396 5.072131 4.219024 4.262494 3.386794 11 12 13 14 15 11 H 0.000000 12 C 2.131646 0.000000 13 C 2.707218 1.387291 0.000000 14 H 3.067288 1.081537 2.122919 0.000000 15 H 2.550423 2.131693 1.078545 3.067315 0.000000 16 H 3.764578 2.134815 1.079883 2.441261 1.816841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.833619 -0.000939 1.300893 2 6 0 1.452055 -0.000591 0.288908 3 6 0 1.041135 -1.209085 -0.254452 4 1 0 0.869064 -1.275133 -1.317106 5 1 0 1.357874 -2.131751 0.208688 6 6 0 1.042439 1.208329 -0.254074 7 1 0 1.359496 2.130603 0.209720 8 1 0 0.870652 1.275132 -1.316773 9 1 0 -1.357516 2.131717 -0.209721 10 6 0 -1.041552 1.209121 0.254172 11 1 0 -0.869792 1.275710 1.316908 12 6 0 -1.451815 0.000529 -0.289043 13 6 0 -1.042326 -1.208364 0.254533 14 1 0 -1.832941 0.000522 -1.301201 15 1 0 -0.870770 -1.274712 1.317278 16 1 0 -1.359304 -2.130777 -0.208960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666589 3.7255102 2.3508717 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1077717236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.554294436 A.U. after 14 cycles Convg = 0.5179D-08 -V/T = 2.0094 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000080657 0.000584250 -0.006256017 2 6 -0.000275617 -0.002464090 -0.000209071 3 6 0.004221779 0.006488880 0.000332204 4 1 0.000877245 -0.001228228 0.005473081 5 1 0.005308295 -0.001522382 -0.001879826 6 6 -0.002476145 0.007307085 0.000376763 7 1 -0.005496951 -0.000097368 -0.001868231 8 1 -0.001154964 -0.000940383 0.005440579 9 1 -0.005273091 0.001537505 0.001869027 10 6 -0.004286376 -0.006454130 -0.000389824 11 1 -0.000867769 0.001215948 -0.005424562 12 6 0.000384709 0.002511556 0.000199417 13 6 0.002365695 -0.007404666 -0.000336178 14 1 -0.000074529 -0.000590598 0.006249723 15 1 0.001155117 0.000948923 -0.005457021 16 1 0.005511944 0.000107698 0.001879936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007404666 RMS 0.003520977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009486424 RMS 0.003466669 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01823 0.00277 0.01616 0.01717 0.01739 Eigenvalues --- 0.01866 0.02065 0.02099 0.02192 0.02387 Eigenvalues --- 0.02437 0.02448 0.02677 0.02694 0.02731 Eigenvalues --- 0.02743 0.10043 0.12721 0.13645 0.14290 Eigenvalues --- 0.14798 0.14939 0.15223 0.15315 0.15543 Eigenvalues --- 0.15669 0.15916 0.18698 0.32545 0.32837 Eigenvalues --- 0.33345 0.33644 0.33764 0.35208 0.35789 Eigenvalues --- 0.36462 0.36484 0.36534 0.42990 0.43410 Eigenvalues --- 0.45477 0.460611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 -0.07445 0.07422 -0.16346 0.01917 R6 R7 R8 R9 R10 1 0.16511 -0.01866 0.00115 -0.00207 0.16502 R11 R12 R13 R14 R15 1 0.37709 0.11797 0.23734 -0.01876 0.11789 R16 R17 R18 R19 R20 1 0.23749 0.00195 -0.00129 -0.23694 -0.37640 R21 R22 R23 R24 R25 1 -0.11815 -0.16347 -0.23712 -0.11814 0.01916 R26 R27 R28 R29 R30 1 0.00193 -0.00128 0.07421 -0.07445 -0.00005 R31 R32 A1 A2 A3 1 0.00115 -0.00206 0.00995 -0.00965 -0.00042 A4 A5 A6 A7 A8 1 0.04916 0.05250 0.02385 -0.05272 -0.04919 A9 A10 A11 A12 A13 1 -0.02350 -0.02346 -0.05267 -0.04918 -0.00042 A14 A15 A16 A17 A18 1 -0.00965 0.00995 0.04915 0.05243 0.02386 D1 D2 D3 D4 D5 1 -0.11686 0.14602 -0.11471 0.14817 0.14611 D6 D7 D8 D9 D10 1 -0.11676 0.14749 -0.11538 0.14770 0.14630 D11 D12 D13 D14 D15 1 -0.11531 -0.11671 -0.11479 0.14825 -0.11692 D16 1 0.14612 RFO step: Lambda0=5.236391118D-08 Lambda=-3.86425265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.02033130 RMS(Int)= 0.00024629 Iteration 2 RMS(Cart)= 0.00017196 RMS(Int)= 0.00015368 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04379 0.00627 0.00000 0.00937 0.00937 2.05316 R2 2.62158 0.00944 0.00000 0.01798 0.01793 2.63951 R3 2.62128 0.00949 0.00000 0.01808 0.01803 2.63931 R4 5.23788 0.00002 0.00000 -0.06425 -0.06424 5.17363 R5 5.37051 0.00155 0.00000 -0.01278 -0.01268 5.35783 R6 5.23759 0.00000 0.00000 -0.06363 -0.06362 5.17396 R7 5.37043 0.00155 0.00000 -0.01239 -0.01229 5.35814 R8 2.03811 0.00555 0.00000 0.00804 0.00802 2.04613 R9 2.04067 0.00607 0.00000 0.01035 0.01035 2.05102 R10 5.23668 0.00001 0.00000 -0.06320 -0.06320 5.17348 R11 4.05296 -0.00468 0.00000 -0.10524 -0.10540 3.94756 R12 4.67875 -0.00065 0.00000 -0.04728 -0.04731 4.63144 R13 4.85983 -0.00061 0.00000 -0.07648 -0.07648 4.78335 R14 5.36852 0.00157 0.00000 -0.01161 -0.01151 5.35701 R15 4.67795 -0.00065 0.00000 -0.04700 -0.04703 4.63092 R16 4.86057 -0.00061 0.00000 -0.07692 -0.07691 4.78365 R17 2.04075 0.00604 0.00000 0.01031 0.01031 2.05105 R18 2.03819 0.00551 0.00000 0.00794 0.00793 2.04612 R19 4.86008 -0.00060 0.00000 -0.07726 -0.07725 4.78284 R20 4.05360 -0.00466 0.00000 -0.10613 -0.10628 3.94732 R21 4.67842 -0.00063 0.00000 -0.04724 -0.04727 4.63115 R22 5.23741 0.00003 0.00000 -0.06402 -0.06401 5.17340 R23 4.86072 -0.00061 0.00000 -0.07767 -0.07766 4.78306 R24 4.67826 -0.00063 0.00000 -0.04720 -0.04723 4.63104 R25 5.36985 0.00156 0.00000 -0.01247 -0.01237 5.35748 R26 2.04074 0.00603 0.00000 0.01031 0.01030 2.05104 R27 2.03823 0.00550 0.00000 0.00793 0.00792 2.04614 R28 2.62127 0.00947 0.00000 0.01808 0.01802 2.63929 R29 2.62160 0.00941 0.00000 0.01796 0.01791 2.63951 R30 2.04381 0.00626 0.00000 0.00936 0.00936 2.05317 R31 2.03815 0.00554 0.00000 0.00803 0.00801 2.04617 R32 2.04068 0.00606 0.00000 0.01034 0.01034 2.05102 A1 2.06089 -0.00089 0.00000 -0.00497 -0.00514 2.05575 A2 2.06092 -0.00089 0.00000 -0.00489 -0.00506 2.05587 A3 2.11580 0.00210 0.00000 -0.00065 -0.00090 2.11490 A4 2.07889 -0.00024 0.00000 -0.00468 -0.00498 2.07391 A5 2.08225 0.00124 0.00000 -0.00461 -0.00485 2.07740 A6 2.00099 -0.00076 0.00000 -0.01162 -0.01191 1.98908 A7 2.08231 0.00123 0.00000 -0.00469 -0.00494 2.07737 A8 2.07911 -0.00024 0.00000 -0.00473 -0.00504 2.07407 A9 2.00096 -0.00076 0.00000 -0.01170 -0.01200 1.98896 A10 2.00105 -0.00075 0.00000 -0.01174 -0.01204 1.98901 A11 2.08244 0.00122 0.00000 -0.00476 -0.00502 2.07742 A12 2.07916 -0.00024 0.00000 -0.00477 -0.00508 2.07408 A13 2.11590 0.00210 0.00000 -0.00065 -0.00091 2.11499 A14 2.06091 -0.00089 0.00000 -0.00489 -0.00507 2.05584 A15 2.06088 -0.00089 0.00000 -0.00498 -0.00515 2.05573 A16 2.07904 -0.00025 0.00000 -0.00474 -0.00505 2.07399 A17 2.08233 0.00122 0.00000 -0.00467 -0.00492 2.07741 A18 2.00101 -0.00075 0.00000 -0.01164 -0.01194 1.98907 D1 -2.90410 -0.00035 0.00000 0.01190 0.01181 -2.89229 D2 -0.29815 -0.00010 0.00000 -0.03418 -0.03406 -0.33221 D3 0.56335 -0.00130 0.00000 0.04923 0.04906 0.61240 D4 -3.11389 -0.00105 0.00000 0.00315 0.00318 -3.11070 D5 0.29735 0.00010 0.00000 0.03469 0.03458 0.33193 D6 2.90379 0.00036 0.00000 -0.01189 -0.01180 2.89200 D7 3.11308 0.00106 0.00000 -0.00265 -0.00268 3.11040 D8 -0.56366 0.00132 0.00000 -0.04923 -0.04906 -0.61272 D9 3.11315 0.00107 0.00000 -0.00264 -0.00268 3.11047 D10 0.29716 0.00011 0.00000 0.03485 0.03473 0.33189 D11 -0.56300 0.00130 0.00000 -0.04961 -0.04943 -0.61242 D12 2.90420 0.00035 0.00000 -0.01211 -0.01202 2.89218 D13 0.56313 -0.00129 0.00000 0.04945 0.04927 0.61240 D14 -3.11359 -0.00107 0.00000 0.00300 0.00303 -3.11055 D15 -2.90406 -0.00034 0.00000 0.01197 0.01188 -2.89218 D16 -0.29759 -0.00011 0.00000 -0.03447 -0.03436 -0.33195 Item Value Threshold Converged? Maximum Force 0.009486 0.000450 NO RMS Force 0.003467 0.000300 NO Maximum Displacement 0.052958 0.001800 NO RMS Displacement 0.020299 0.001200 NO Predicted change in Energy=-1.749961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001321 0.010015 -0.005735 2 6 0 0.000377 0.003364 1.080730 3 6 0 1.234345 0.053342 1.733254 4 1 0 1.276946 -0.185489 2.788491 5 1 0 2.131614 -0.213902 1.184186 6 6 0 -1.177979 0.372713 1.733202 7 1 0 -2.113839 0.348446 1.184017 8 1 0 -1.281539 0.153005 2.788367 9 1 0 -1.802895 2.697423 2.514871 10 6 0 -0.905543 2.430608 1.965700 11 1 0 -0.948312 2.669752 0.910533 12 6 0 0.328301 2.480449 2.618223 13 6 0 1.506851 2.111362 1.965724 14 1 0 0.327416 2.473553 3.704692 15 1 0 1.610315 2.331164 0.910544 16 1 0 2.442676 2.135671 2.514932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086486 0.000000 3 C 2.132207 1.396768 0.000000 4 H 3.077847 2.140501 1.082765 0.000000 5 H 2.450347 2.144779 1.085351 1.817982 0.000000 6 C 2.132182 1.396661 2.433372 2.729813 3.405721 7 H 2.450296 2.144681 3.405742 3.789043 4.282535 8 H 3.077854 2.140496 2.729994 2.580780 3.789146 9 H 4.102537 3.544926 4.102062 4.227466 5.072169 10 C 3.250881 2.737768 3.206953 3.504884 4.102258 11 H 2.969099 2.835243 3.505205 4.078101 4.228037 12 C 3.618717 2.933832 2.737688 2.834810 3.545128 13 C 3.250989 2.737943 2.088959 2.450577 2.531400 14 H 4.465717 3.618558 3.250616 2.968423 4.102499 15 H 2.969202 2.835404 2.450852 3.157746 2.612277 16 H 4.102729 3.545207 2.531241 2.611809 2.718113 6 7 8 9 10 6 C 0.000000 7 H 1.085370 0.000000 8 H 1.082760 1.817927 0.000000 9 H 2.530969 2.717638 2.611643 0.000000 10 C 2.088829 2.531088 2.450639 1.085366 0.000000 11 H 2.450698 2.611841 3.157740 1.817960 1.082773 12 C 2.737643 3.544916 2.835054 2.144704 1.396654 13 C 3.207066 4.102235 3.505285 3.405796 2.433426 14 H 3.250617 4.102391 2.968725 2.450309 2.132165 15 H 3.505264 4.227917 4.078408 3.789197 2.729979 16 H 4.102227 5.072212 4.227944 4.282574 3.405762 11 12 13 14 15 11 H 0.000000 12 C 2.140510 0.000000 13 C 2.730028 1.396768 0.000000 14 H 3.077873 1.086491 2.132196 0.000000 15 H 2.580933 2.140564 1.082784 3.077884 0.000000 16 H 3.789213 2.144790 1.085352 2.450310 1.817994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.813187 0.000632 1.303252 2 6 0 -1.439402 0.000448 0.283087 3 6 0 -1.012590 1.217042 -0.254213 4 1 0 -0.859979 1.290574 -1.323644 5 1 0 -1.342234 2.141733 0.208680 6 6 0 -1.013417 -1.216330 -0.254173 7 1 0 -1.343450 -2.140802 0.208923 8 1 0 -0.861091 -1.290205 -1.323616 9 1 0 1.341872 -2.141732 -0.208927 10 6 0 1.012602 -1.217017 0.254215 11 1 0 0.860285 -1.290755 1.323682 12 6 0 1.439271 -0.000527 -0.283137 13 6 0 1.013543 1.216409 0.254247 14 1 0 1.812837 -0.000620 -1.303388 15 1 0 0.861287 1.290178 1.323732 16 1 0 1.343618 2.140841 -0.208857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152926 3.8417459 2.3823907 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5560822290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.555946208 A.U. after 14 cycles Convg = 0.3509D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028554 0.000249078 -0.002790947 2 6 -0.000191163 -0.002067413 0.000612885 3 6 0.000763004 0.004674722 -0.001582422 4 1 0.000491429 -0.000438032 0.002999515 5 1 0.002038641 -0.000694117 -0.000589917 6 6 0.000384766 0.004725214 -0.001577389 7 1 -0.002140639 -0.000148901 -0.000586038 8 1 -0.000574548 -0.000286315 0.003007057 9 1 -0.002025843 0.000705751 0.000587086 10 6 -0.000851836 -0.004679375 0.001564092 11 1 -0.000480045 0.000427057 -0.002997955 12 6 0.000357418 0.002078412 -0.000608400 13 6 -0.000488955 -0.004728760 0.001573638 14 1 -0.000037559 -0.000249950 0.002787850 15 1 0.000580420 0.000284811 -0.002989544 16 1 0.002146355 0.000147816 0.000590489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728760 RMS 0.001951172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003366178 RMS 0.001394624 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01797 0.00223 0.01613 0.01723 0.01741 Eigenvalues --- 0.01884 0.02067 0.02101 0.02204 0.02426 Eigenvalues --- 0.02467 0.02510 0.02687 0.02761 0.02785 Eigenvalues --- 0.02821 0.09811 0.12751 0.13514 0.14171 Eigenvalues --- 0.14664 0.14795 0.15163 0.15310 0.15463 Eigenvalues --- 0.15627 0.15877 0.18679 0.32397 0.32640 Eigenvalues --- 0.33069 0.33347 0.33671 0.35078 0.35746 Eigenvalues --- 0.36399 0.36467 0.36484 0.43058 0.43400 Eigenvalues --- 0.45467 0.460101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 0.07456 -0.07437 0.16462 -0.01664 R6 R7 R8 R9 R10 1 -0.16546 0.01645 -0.00115 0.00194 -0.16540 R11 R12 R13 R14 R15 1 -0.37702 -0.11877 -0.23874 0.01657 -0.11869 R16 R17 R18 R19 R20 1 -0.23888 -0.00183 0.00123 0.23946 0.37803 R21 R22 R23 R24 R25 1 0.12012 0.16466 0.23963 0.12009 -0.01664 R26 R27 R28 R29 R30 1 -0.00182 0.00123 -0.07436 0.07457 0.00005 R31 R32 A1 A2 A3 1 -0.00114 0.00193 -0.00966 0.00940 0.00051 A4 A5 A6 A7 A8 1 -0.05193 -0.05517 -0.02763 0.05558 0.05211 A9 A10 A11 A12 A13 1 0.02749 0.02749 0.05556 0.05212 0.00051 A14 A15 A16 A17 A18 1 0.00940 -0.00967 -0.05194 -0.05512 -0.02767 D1 D2 D3 D4 D5 1 0.11507 -0.14271 0.11243 -0.14535 -0.14334 D6 D7 D8 D9 D10 1 0.11527 -0.14452 0.11410 -0.14470 -0.14352 D11 D12 D13 D14 D15 1 0.11401 0.11519 0.11248 -0.14541 0.11511 D16 1 -0.14278 RFO step: Lambda0=3.023806750D-09 Lambda=-1.87993109D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.01566146 RMS(Int)= 0.00029884 Iteration 2 RMS(Cart)= 0.00021667 RMS(Int)= 0.00019863 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 0.00280 0.00000 0.00372 0.00372 2.05688 R2 2.63951 0.00276 0.00000 0.00657 0.00652 2.64603 R3 2.63931 0.00283 0.00000 0.00653 0.00648 2.64579 R4 5.17363 0.00028 0.00000 -0.04265 -0.04272 5.13091 R5 5.35783 0.00030 0.00000 -0.02124 -0.02105 5.33679 R6 5.17396 0.00026 0.00000 -0.04302 -0.04309 5.13087 R7 5.35814 0.00029 0.00000 -0.02114 -0.02094 5.33719 R8 2.04613 0.00336 0.00000 0.00635 0.00636 2.05248 R9 2.05102 0.00228 0.00000 0.00351 0.00351 2.05453 R10 5.17348 0.00026 0.00000 -0.04276 -0.04284 5.13064 R11 3.94756 -0.00220 0.00000 -0.10293 -0.10296 3.84460 R12 4.63144 -0.00079 0.00000 -0.07532 -0.07543 4.55601 R13 4.78335 -0.00020 0.00000 -0.06490 -0.06490 4.71845 R14 5.35701 0.00030 0.00000 -0.02052 -0.02032 5.33670 R15 4.63092 -0.00079 0.00000 -0.07500 -0.07511 4.55581 R16 4.78365 -0.00020 0.00000 -0.06509 -0.06509 4.71856 R17 2.05105 0.00227 0.00000 0.00351 0.00350 2.05456 R18 2.04612 0.00337 0.00000 0.00639 0.00639 2.05251 R19 4.78284 -0.00020 0.00000 -0.06443 -0.06443 4.71841 R20 3.94732 -0.00220 0.00000 -0.10237 -0.10240 3.84492 R21 4.63115 -0.00079 0.00000 -0.07537 -0.07548 4.55566 R22 5.17340 0.00028 0.00000 -0.04250 -0.04257 5.13082 R23 4.78306 -0.00020 0.00000 -0.06453 -0.06453 4.71853 R24 4.63104 -0.00078 0.00000 -0.07527 -0.07538 4.55566 R25 5.35748 0.00030 0.00000 -0.02100 -0.02080 5.33667 R26 2.05104 0.00227 0.00000 0.00352 0.00352 2.05457 R27 2.04614 0.00336 0.00000 0.00639 0.00639 2.05253 R28 2.63929 0.00282 0.00000 0.00655 0.00650 2.64579 R29 2.63951 0.00275 0.00000 0.00659 0.00654 2.64605 R30 2.05317 0.00280 0.00000 0.00372 0.00372 2.05689 R31 2.04617 0.00336 0.00000 0.00634 0.00634 2.05251 R32 2.05102 0.00227 0.00000 0.00353 0.00352 2.05454 A1 2.05575 -0.00008 0.00000 -0.00130 -0.00146 2.05429 A2 2.05587 -0.00010 0.00000 -0.00129 -0.00146 2.05441 A3 2.11490 0.00018 0.00000 -0.00995 -0.01033 2.10457 A4 2.07391 -0.00010 0.00000 -0.00681 -0.00723 2.06668 A5 2.07740 0.00052 0.00000 -0.00717 -0.00747 2.06993 A6 1.98908 -0.00050 0.00000 -0.01145 -0.01181 1.97727 A7 2.07737 0.00052 0.00000 -0.00703 -0.00732 2.07005 A8 2.07407 -0.00011 0.00000 -0.00678 -0.00720 2.06687 A9 1.98896 -0.00049 0.00000 -0.01136 -0.01171 1.97725 A10 1.98901 -0.00049 0.00000 -0.01138 -0.01173 1.97727 A11 2.07742 0.00051 0.00000 -0.00705 -0.00734 2.07008 A12 2.07408 -0.00011 0.00000 -0.00677 -0.00718 2.06690 A13 2.11499 0.00018 0.00000 -0.00998 -0.01037 2.10462 A14 2.05584 -0.00010 0.00000 -0.00129 -0.00146 2.05438 A15 2.05573 -0.00008 0.00000 -0.00129 -0.00146 2.05427 A16 2.07399 -0.00011 0.00000 -0.00683 -0.00725 2.06674 A17 2.07741 0.00051 0.00000 -0.00718 -0.00748 2.06994 A18 1.98907 -0.00049 0.00000 -0.01144 -0.01180 1.97726 D1 -2.89229 0.00006 0.00000 0.01896 0.01883 -2.87345 D2 -0.33221 -0.00026 0.00000 -0.03171 -0.03155 -0.36377 D3 0.61240 0.00007 0.00000 0.05782 0.05758 0.66999 D4 -3.11070 -0.00025 0.00000 0.00716 0.00720 -3.10351 D5 0.33193 0.00027 0.00000 0.03167 0.03152 0.36345 D6 2.89200 -0.00004 0.00000 -0.01850 -0.01838 2.87362 D7 3.11040 0.00026 0.00000 -0.00720 -0.00723 3.10317 D8 -0.61272 -0.00005 0.00000 -0.05738 -0.05714 -0.66985 D9 3.11047 0.00026 0.00000 -0.00728 -0.00731 3.10316 D10 0.33189 0.00027 0.00000 0.03167 0.03152 0.36341 D11 -0.61242 -0.00006 0.00000 -0.05754 -0.05730 -0.66972 D12 2.89218 -0.00005 0.00000 -0.01858 -0.01846 2.87372 D13 0.61240 0.00007 0.00000 0.05783 0.05759 0.66999 D14 -3.11055 -0.00025 0.00000 0.00711 0.00715 -3.10341 D15 -2.89218 0.00006 0.00000 0.01888 0.01876 -2.87342 D16 -0.33195 -0.00027 0.00000 -0.03184 -0.03169 -0.36364 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.051750 0.001800 NO RMS Displacement 0.015682 0.001200 NO Predicted change in Energy=-7.833392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000839 0.005866 -0.008173 2 6 0 0.000418 0.003497 1.080279 3 6 0 1.237390 0.080727 1.731854 4 1 0 1.282308 -0.172293 2.787144 5 1 0 2.132859 -0.201488 1.183662 6 6 0 -1.173814 0.399835 1.731699 7 1 0 -2.111856 0.360637 1.183431 8 1 0 -1.283218 0.167420 2.787029 9 1 0 -1.804162 2.685168 2.515461 10 6 0 -0.908591 2.403322 1.967205 11 1 0 -0.953731 2.656197 0.911864 12 6 0 0.328303 2.480403 2.618673 13 6 0 1.502641 2.084068 1.967147 14 1 0 0.328034 2.477907 3.707131 15 1 0 1.611986 2.316781 0.911879 16 1 0 2.440648 2.123432 2.515448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088455 0.000000 3 C 2.135968 1.400220 0.000000 4 H 3.080212 2.141853 1.086128 0.000000 5 H 2.451322 2.144764 1.087210 1.815336 0.000000 6 C 2.135925 1.400090 2.432228 2.733830 3.405293 7 H 2.451379 2.144735 3.405373 3.791604 4.281774 8 H 3.080269 2.141865 2.733930 2.587920 3.791631 9 H 4.099441 3.536610 4.080220 4.214878 5.060297 10 C 3.236816 2.715160 3.170974 3.479387 4.080367 11 H 2.963431 2.824106 3.479431 4.064099 4.215124 12 C 3.623657 2.934148 2.715020 2.824058 3.536696 13 C 3.236700 2.715140 2.034477 2.410831 2.496956 14 H 4.474542 3.623587 3.236529 2.963203 4.099323 15 H 2.963549 2.824322 2.410938 3.133816 2.585896 16 H 4.099442 3.536744 2.496897 2.585715 2.696969 6 7 8 9 10 6 C 0.000000 7 H 1.087224 0.000000 8 H 1.086143 1.815351 0.000000 9 H 2.496872 2.696743 2.585380 0.000000 10 C 2.034642 2.496939 2.410750 1.087230 0.000000 11 H 2.410754 2.585458 3.133499 1.815377 1.086152 12 C 2.715114 3.536623 2.824045 2.144758 1.400093 13 C 3.171039 4.080320 3.479477 3.405425 2.432276 14 H 3.236705 4.099384 2.963287 2.451386 2.135918 15 H 3.479579 4.215120 4.064252 3.791734 2.733955 16 H 4.080366 5.060336 4.215082 4.281817 3.405336 11 12 13 14 15 11 H 0.000000 12 C 2.141894 0.000000 13 C 2.733993 1.400228 0.000000 14 H 3.080296 1.088460 2.135967 0.000000 15 H 2.588070 2.141906 1.086142 3.080248 0.000000 16 H 3.791719 2.144781 1.087217 2.451306 1.815351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.831474 0.000540 1.285022 2 6 0 -1.442316 0.000349 0.268514 3 6 0 -0.984784 1.216377 -0.253553 4 1 0 -0.833842 1.294089 -1.326331 5 1 0 -1.333076 2.141221 0.199636 6 6 0 -0.985548 -1.215851 -0.253476 7 1 0 -1.334069 -2.140552 0.199864 8 1 0 -0.834469 -1.293831 -1.326230 9 1 0 1.332881 -2.141262 -0.199889 10 6 0 0.984920 -1.216366 0.253497 11 1 0 0.833798 -1.294278 1.326260 12 6 0 1.442266 -0.000395 -0.268527 13 6 0 0.985476 1.215910 0.253567 14 1 0 1.831326 -0.000420 -1.285080 15 1 0 0.834687 1.293792 1.326368 16 1 0 1.334158 2.140555 -0.199746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286587 3.9285016 2.4124988 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4510971343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556633538 A.U. after 11 cycles Convg = 0.3749D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007076 0.000091348 -0.001496357 2 6 0.000079496 0.000270945 -0.000500442 3 6 0.001492407 0.002050161 0.000949446 4 1 0.000279405 -0.000286679 0.001082607 5 1 0.001386401 -0.000150179 -0.000279511 6 6 -0.000970650 0.002333219 0.000972772 7 1 -0.001366325 0.000209118 -0.000277857 8 1 -0.000334735 -0.000208558 0.001068833 9 1 -0.001367706 0.000156549 0.000275731 10 6 -0.001540759 -0.002008717 -0.000976651 11 1 -0.000267486 0.000289799 -0.001061373 12 6 0.000007920 -0.000268782 0.000498293 13 6 0.000900239 -0.002376345 -0.000950898 14 1 -0.000016931 -0.000090226 0.001492784 15 1 0.000339339 0.000200082 -0.001074691 16 1 0.001372309 -0.000211734 0.000277315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376345 RMS 0.000997213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002988728 RMS 0.000997707 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01759 0.00240 0.01609 0.01727 0.01741 Eigenvalues --- 0.01895 0.02070 0.02101 0.02218 0.02453 Eigenvalues --- 0.02505 0.02587 0.02855 0.02864 0.02886 Eigenvalues --- 0.02932 0.09435 0.12787 0.13351 0.14044 Eigenvalues --- 0.14450 0.14559 0.15041 0.15289 0.15349 Eigenvalues --- 0.15591 0.15806 0.18606 0.32220 0.32492 Eigenvalues --- 0.32947 0.33243 0.33617 0.34985 0.35717 Eigenvalues --- 0.36398 0.36464 0.36484 0.42800 0.43410 Eigenvalues --- 0.45503 0.459191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 -0.07465 0.07435 -0.16522 0.01432 R6 R7 R8 R9 R10 1 0.16708 -0.01365 0.00106 -0.00178 0.16703 R11 R12 R13 R14 R15 1 0.37871 0.12138 0.24173 -0.01379 0.12130 R16 R17 R18 R19 R20 1 0.24186 0.00164 -0.00116 -0.24099 -0.37786 R21 R22 R23 R24 R25 1 -0.12161 -0.16528 -0.24116 -0.12158 0.01431 R26 R27 R28 R29 R30 1 0.00163 -0.00116 0.07434 -0.07466 -0.00005 R31 R32 A1 A2 A3 1 0.00105 -0.00177 0.00936 -0.00911 -0.00040 A4 A5 A6 A7 A8 1 0.05513 0.05767 0.03224 -0.05795 -0.05517 A9 A10 A11 A12 A13 1 -0.03189 -0.03189 -0.05793 -0.05518 -0.00041 A14 A15 A16 A17 A18 1 -0.00912 0.00937 0.05515 0.05762 0.03229 D1 D2 D3 D4 D5 1 -0.11277 0.13955 -0.11031 0.14200 0.13968 D6 D7 D8 D9 D10 1 -0.11272 0.14134 -0.11105 0.14152 0.13984 D11 D12 D13 D14 D15 1 -0.11095 -0.11263 -0.11035 0.14206 -0.11279 D16 1 0.13962 RFO step: Lambda0=1.775922312D-08 Lambda=-9.02528533D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.01993703 RMS(Int)= 0.00018863 Iteration 2 RMS(Cart)= 0.00013305 RMS(Int)= 0.00009286 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00150 0.00000 0.00276 0.00276 2.05964 R2 2.64603 0.00296 0.00000 0.01014 0.01011 2.65614 R3 2.64579 0.00299 0.00000 0.01031 0.01028 2.65606 R4 5.13091 -0.00030 0.00000 -0.07170 -0.07169 5.05922 R5 5.33679 0.00042 0.00000 -0.02194 -0.02189 5.31490 R6 5.13087 -0.00031 0.00000 -0.07129 -0.07128 5.05959 R7 5.33719 0.00042 0.00000 -0.02193 -0.02187 5.31532 R8 2.05248 0.00102 0.00000 0.00186 0.00185 2.05434 R9 2.05453 0.00165 0.00000 0.00403 0.00404 2.05857 R10 5.13064 -0.00031 0.00000 -0.07102 -0.07101 5.05963 R11 3.84460 -0.00146 0.00000 -0.10007 -0.10011 3.74449 R12 4.55601 -0.00004 0.00000 -0.04110 -0.04112 4.51489 R13 4.71845 -0.00054 0.00000 -0.08666 -0.08668 4.63177 R14 5.33670 0.00043 0.00000 -0.02139 -0.02134 5.31536 R15 4.55581 -0.00004 0.00000 -0.04089 -0.04091 4.51490 R16 4.71856 -0.00054 0.00000 -0.08679 -0.08681 4.63176 R17 2.05456 0.00163 0.00000 0.00400 0.00401 2.05857 R18 2.05251 0.00100 0.00000 0.00180 0.00179 2.05431 R19 4.71841 -0.00053 0.00000 -0.08706 -0.08707 4.63133 R20 3.84492 -0.00144 0.00000 -0.10085 -0.10089 3.74403 R21 4.55566 -0.00002 0.00000 -0.04095 -0.04097 4.51469 R22 5.13082 -0.00030 0.00000 -0.07162 -0.07161 5.05921 R23 4.71853 -0.00053 0.00000 -0.08722 -0.08723 4.63130 R24 4.55566 -0.00002 0.00000 -0.04089 -0.04091 4.51474 R25 5.33667 0.00043 0.00000 -0.02178 -0.02173 5.31495 R26 2.05457 0.00163 0.00000 0.00400 0.00400 2.05857 R27 2.05253 0.00099 0.00000 0.00178 0.00178 2.05431 R28 2.64579 0.00298 0.00000 0.01030 0.01027 2.65606 R29 2.64605 0.00294 0.00000 0.01013 0.01010 2.65614 R30 2.05689 0.00150 0.00000 0.00275 0.00275 2.05964 R31 2.05251 0.00101 0.00000 0.00183 0.00183 2.05434 R32 2.05454 0.00164 0.00000 0.00402 0.00403 2.05858 A1 2.05429 -0.00024 0.00000 -0.00185 -0.00196 2.05233 A2 2.05441 -0.00025 0.00000 -0.00193 -0.00205 2.05236 A3 2.10457 0.00070 0.00000 -0.00608 -0.00621 2.09836 A4 2.06668 0.00003 0.00000 -0.00411 -0.00428 2.06240 A5 2.06993 0.00046 0.00000 -0.00482 -0.00498 2.06495 A6 1.97727 -0.00032 0.00000 -0.01046 -0.01064 1.96663 A7 2.07005 0.00045 0.00000 -0.00496 -0.00513 2.06492 A8 2.06687 0.00003 0.00000 -0.00432 -0.00450 2.06237 A9 1.97725 -0.00032 0.00000 -0.01049 -0.01068 1.96657 A10 1.97727 -0.00031 0.00000 -0.01051 -0.01070 1.96657 A11 2.07008 0.00045 0.00000 -0.00499 -0.00516 2.06492 A12 2.06690 0.00003 0.00000 -0.00433 -0.00452 2.06238 A13 2.10462 0.00070 0.00000 -0.00612 -0.00625 2.09837 A14 2.05438 -0.00025 0.00000 -0.00192 -0.00203 2.05235 A15 2.05427 -0.00024 0.00000 -0.00183 -0.00195 2.05232 A16 2.06674 0.00003 0.00000 -0.00416 -0.00433 2.06240 A17 2.06994 0.00045 0.00000 -0.00484 -0.00500 2.06493 A18 1.97726 -0.00032 0.00000 -0.01046 -0.01064 1.96662 D1 -2.87345 -0.00010 0.00000 0.01260 0.01255 -2.86091 D2 -0.36377 0.00006 0.00000 -0.02329 -0.02322 -0.38699 D3 0.66999 -0.00060 0.00000 0.04003 0.03992 0.70991 D4 -3.10351 -0.00044 0.00000 0.00414 0.00415 -3.09936 D5 0.36345 -0.00006 0.00000 0.02379 0.02372 0.38717 D6 2.87362 0.00011 0.00000 -0.01278 -0.01273 2.86089 D7 3.10317 0.00044 0.00000 -0.00362 -0.00363 3.09953 D8 -0.66985 0.00061 0.00000 -0.04019 -0.04008 -0.70993 D9 3.10316 0.00045 0.00000 -0.00363 -0.00364 3.09951 D10 0.36341 -0.00005 0.00000 0.02382 0.02375 0.38716 D11 -0.66972 0.00060 0.00000 -0.04033 -0.04022 -0.70994 D12 2.87372 0.00010 0.00000 -0.01287 -0.01282 2.86089 D13 0.66999 -0.00060 0.00000 0.04006 0.03995 0.70994 D14 -3.10341 -0.00044 0.00000 0.00405 0.00406 -3.09935 D15 -2.87342 -0.00010 0.00000 0.01259 0.01254 -2.86088 D16 -0.36364 0.00005 0.00000 -0.02342 -0.02335 -0.38699 Item Value Threshold Converged? Maximum Force 0.002989 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.048581 0.001800 NO RMS Displacement 0.019951 0.001200 NO Predicted change in Energy=-4.341780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003834 0.029781 -0.001032 2 6 0 0.002186 0.017078 1.088807 3 6 0 1.243224 0.105568 1.742730 4 1 0 1.290346 -0.169202 2.793484 5 1 0 2.138610 -0.181843 1.192861 6 6 0 -1.172940 0.425543 1.742829 7 1 0 -2.112336 0.380950 1.193080 8 1 0 -1.289841 0.172465 2.793569 9 1 0 -1.809901 2.665757 2.505800 10 6 0 -0.914451 2.378251 1.956083 11 1 0 -0.961446 2.652993 0.905332 12 6 0 0.326458 2.466885 2.610146 13 6 0 1.501752 2.058487 1.956293 14 1 0 0.324694 2.454223 3.699987 15 1 0 1.618818 2.311518 0.905542 16 1 0 2.441049 2.103027 2.506222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089915 0.000000 3 C 2.140686 1.405567 0.000000 4 H 3.082861 2.144756 1.087108 0.000000 5 H 2.455084 2.148187 1.089348 1.811548 0.000000 6 C 2.140672 1.405528 2.437259 2.743242 3.411414 7 H 2.455076 2.148133 3.411412 3.800290 4.288039 8 H 3.082815 2.144688 2.743201 2.602710 3.800273 9 H 4.064752 3.508137 4.056896 4.210853 5.042159 10 C 3.191999 2.677223 3.141045 3.471583 4.056818 11 H 2.938452 2.812525 3.471480 4.074368 4.210620 12 C 3.586337 2.901926 2.677440 2.812765 3.508326 13 C 3.192261 2.677420 1.981498 2.389180 2.451019 14 H 4.436036 3.586356 3.192293 2.938808 4.065073 15 H 2.938771 2.812746 2.389177 3.134676 2.563121 16 H 4.065057 3.508319 2.451030 2.563136 2.652738 6 7 8 9 10 6 C 0.000000 7 H 1.089347 0.000000 8 H 1.087092 1.811499 0.000000 9 H 2.450796 2.652365 2.563158 0.000000 10 C 1.981253 2.450778 2.389099 1.089348 0.000000 11 H 2.389072 2.563108 3.134693 1.811501 1.087092 12 C 2.677221 3.508121 2.812548 2.148131 1.405528 13 C 3.141027 4.056877 3.471469 3.411418 2.437269 14 H 3.192009 4.064746 2.938493 2.455061 2.140667 15 H 3.471580 4.210853 4.074370 3.800319 2.743272 16 H 4.056802 5.042143 4.210603 4.288035 3.411419 11 12 13 14 15 11 H 0.000000 12 C 2.144697 0.000000 13 C 2.743228 1.405570 0.000000 14 H 3.082817 1.089916 2.140687 0.000000 15 H 2.602762 2.144763 1.087110 3.082864 0.000000 16 H 3.800301 2.148183 1.089351 2.455072 1.811549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.805794 -0.000378 1.287899 2 6 0 -1.426338 -0.000262 0.266171 3 6 0 -0.957798 1.218514 -0.254095 4 1 0 -0.828887 1.301333 -1.330351 5 1 0 -1.311673 2.143810 0.198982 6 6 0 -0.957276 -1.218745 -0.254202 7 1 0 -1.310887 -2.144229 0.198694 8 1 0 -0.828363 -1.301376 -1.330455 9 1 0 1.311538 -2.143845 -0.198709 10 6 0 0.957638 -1.218473 0.254196 11 1 0 0.828717 -1.301163 1.330444 12 6 0 1.426346 0.000155 -0.266157 13 6 0 0.957426 1.218796 0.254090 14 1 0 1.805826 0.000151 -1.287877 15 1 0 0.828487 1.301598 1.330346 16 1 0 1.311042 2.144190 -0.198997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5097929 4.0577154 2.4560621 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5143054491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556920815 A.U. after 11 cycles Convg = 0.3876D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006803 -0.000045128 -0.000432230 2 6 -0.000129039 -0.001387272 -0.000452796 3 6 0.000356515 0.000941926 -0.001575607 4 1 0.000039748 0.000266741 0.000994462 5 1 0.000201188 -0.000281856 -0.000028721 6 6 -0.000147762 0.001026155 -0.001568049 7 1 -0.000269657 -0.000221069 -0.000030857 8 1 0.000030208 0.000267241 0.001008479 9 1 -0.000202575 0.000282933 0.000030137 10 6 -0.000409889 -0.000954313 0.001567028 11 1 -0.000039781 -0.000264400 -0.001007699 12 6 0.000237888 0.001370819 0.000453523 13 6 0.000100185 -0.000997885 0.001577149 14 1 0.000005511 0.000045323 0.000431448 15 1 -0.000031681 -0.000268494 -0.000993653 16 1 0.000265944 0.000219278 0.000027385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577149 RMS 0.000699792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001329680 RMS 0.000444892 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01731 0.00201 0.01606 0.01733 0.01743 Eigenvalues --- 0.01934 0.02071 0.02103 0.02224 0.02517 Eigenvalues --- 0.02535 0.02647 0.02945 0.02951 0.03014 Eigenvalues --- 0.03020 0.09332 0.12876 0.13243 0.13956 Eigenvalues --- 0.14365 0.14439 0.15026 0.15268 0.15291 Eigenvalues --- 0.15573 0.15791 0.18616 0.32119 0.32311 Eigenvalues --- 0.32674 0.32914 0.33559 0.34872 0.35653 Eigenvalues --- 0.36317 0.36467 0.36484 0.42837 0.43422 Eigenvalues --- 0.45462 0.458561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 0.07470 -0.07451 0.16647 -0.01196 R6 R7 R8 R9 R10 1 -0.16718 0.01188 -0.00104 0.00172 -0.16715 R11 R12 R13 R14 R15 1 -0.37777 -0.12208 -0.24309 0.01202 -0.12200 R16 R17 R18 R19 R20 1 -0.24322 -0.00159 0.00109 0.24400 0.37906 R21 R22 R23 R24 R25 1 0.12376 0.16655 0.24416 0.12372 -0.01196 R26 R27 R28 R29 R30 1 -0.00158 0.00109 -0.07450 0.07470 0.00005 R31 R32 A1 A2 A3 1 -0.00103 0.00171 -0.00909 0.00887 0.00052 A4 A5 A6 A7 A8 1 -0.05688 -0.05957 -0.03499 0.06006 0.05711 A9 A10 A11 A12 A13 1 0.03491 0.03493 0.06004 0.05713 0.00052 A14 A15 A16 A17 A18 1 0.00888 -0.00910 -0.05691 -0.05952 -0.03505 D1 D2 D3 D4 D5 1 0.11111 -0.13642 0.10823 -0.13930 -0.13702 D6 D7 D8 D9 D10 1 0.11137 -0.13844 0.10995 -0.13861 -0.13718 D11 D12 D13 D14 D15 1 0.10983 0.11126 0.10825 -0.13935 0.11113 D16 1 -0.13648 RFO step: Lambda0=1.121589592D-08 Lambda=-3.27173451D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01923103 RMS(Int)= 0.00030757 Iteration 2 RMS(Cart)= 0.00024720 RMS(Int)= 0.00013769 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00043 0.00000 0.00116 0.00116 2.06080 R2 2.65614 0.00031 0.00000 0.00608 0.00604 2.66218 R3 2.65606 0.00036 0.00000 0.00605 0.00601 2.66208 R4 5.05922 0.00074 0.00000 -0.02009 -0.02020 5.03902 R5 5.31490 -0.00016 0.00000 -0.03248 -0.03227 5.28263 R6 5.05959 0.00073 0.00000 -0.02072 -0.02083 5.03876 R7 5.31532 -0.00016 0.00000 -0.03265 -0.03245 5.28287 R8 2.05434 0.00132 0.00000 0.00554 0.00556 2.05990 R9 2.05857 0.00012 0.00000 0.00074 0.00076 2.05933 R10 5.05963 0.00073 0.00000 -0.02072 -0.02083 5.03880 R11 3.74449 -0.00038 0.00000 -0.08732 -0.08716 3.65733 R12 4.51489 -0.00065 0.00000 -0.09535 -0.09550 4.41939 R13 4.63177 0.00022 0.00000 -0.04739 -0.04743 4.58435 R14 5.31536 -0.00017 0.00000 -0.03245 -0.03224 5.28311 R15 4.51490 -0.00065 0.00000 -0.09519 -0.09533 4.41956 R16 4.63176 0.00022 0.00000 -0.04742 -0.04745 4.58430 R17 2.05857 0.00013 0.00000 0.00075 0.00078 2.05934 R18 2.05431 0.00133 0.00000 0.00560 0.00562 2.05993 R19 4.63133 0.00021 0.00000 -0.04654 -0.04658 4.58476 R20 3.74403 -0.00039 0.00000 -0.08623 -0.08607 3.65795 R21 4.51469 -0.00065 0.00000 -0.09512 -0.09527 4.41942 R22 5.05921 0.00075 0.00000 -0.02000 -0.02011 5.03910 R23 4.63130 0.00021 0.00000 -0.04649 -0.04653 4.58477 R24 4.51474 -0.00065 0.00000 -0.09515 -0.09530 4.41945 R25 5.31495 -0.00016 0.00000 -0.03243 -0.03222 5.28272 R26 2.05857 0.00013 0.00000 0.00076 0.00078 2.05935 R27 2.05431 0.00133 0.00000 0.00560 0.00562 2.05992 R28 2.65606 0.00036 0.00000 0.00607 0.00603 2.66209 R29 2.65614 0.00031 0.00000 0.00609 0.00605 2.66220 R30 2.05964 0.00043 0.00000 0.00116 0.00116 2.06080 R31 2.05434 0.00132 0.00000 0.00553 0.00555 2.05989 R32 2.05858 0.00012 0.00000 0.00074 0.00077 2.05934 A1 2.05233 0.00016 0.00000 0.00003 -0.00004 2.05229 A2 2.05236 0.00015 0.00000 0.00004 -0.00002 2.05234 A3 2.09836 -0.00034 0.00000 -0.01141 -0.01169 2.08667 A4 2.06240 -0.00016 0.00000 -0.00761 -0.00789 2.05451 A5 2.06495 0.00014 0.00000 -0.00479 -0.00495 2.06000 A6 1.96663 -0.00007 0.00000 -0.00947 -0.00964 1.95698 A7 2.06492 0.00013 0.00000 -0.00460 -0.00476 2.06016 A8 2.06237 -0.00016 0.00000 -0.00747 -0.00774 2.05463 A9 1.96657 -0.00007 0.00000 -0.00932 -0.00949 1.95708 A10 1.96657 -0.00007 0.00000 -0.00933 -0.00950 1.95707 A11 2.06492 0.00013 0.00000 -0.00460 -0.00476 2.06016 A12 2.06238 -0.00017 0.00000 -0.00748 -0.00775 2.05463 A13 2.09837 -0.00035 0.00000 -0.01144 -0.01171 2.08665 A14 2.05235 0.00015 0.00000 0.00006 0.00000 2.05235 A15 2.05232 0.00016 0.00000 0.00004 -0.00003 2.05230 A16 2.06240 -0.00016 0.00000 -0.00761 -0.00789 2.05451 A17 2.06493 0.00014 0.00000 -0.00475 -0.00491 2.06002 A18 1.96662 -0.00007 0.00000 -0.00945 -0.00962 1.95700 D1 -2.86091 0.00010 0.00000 0.01661 0.01654 -2.84437 D2 -0.38699 -0.00008 0.00000 -0.02076 -0.02068 -0.40767 D3 0.70991 0.00016 0.00000 0.04525 0.04507 0.75498 D4 -3.09936 -0.00002 0.00000 0.00788 0.00785 -3.09151 D5 0.38717 0.00008 0.00000 0.02043 0.02035 0.40752 D6 2.86089 -0.00009 0.00000 -0.01616 -0.01609 2.84480 D7 3.09953 0.00003 0.00000 -0.00822 -0.00818 3.09135 D8 -0.70993 -0.00015 0.00000 -0.04480 -0.04463 -0.75456 D9 3.09951 0.00003 0.00000 -0.00823 -0.00819 3.09132 D10 0.38716 0.00008 0.00000 0.02041 0.02033 0.40749 D11 -0.70994 -0.00015 0.00000 -0.04484 -0.04466 -0.75460 D12 2.86089 -0.00009 0.00000 -0.01620 -0.01613 2.84476 D13 0.70994 0.00016 0.00000 0.04515 0.04496 0.75491 D14 -3.09935 -0.00002 0.00000 0.00786 0.00783 -3.09152 D15 -2.86088 0.00010 0.00000 0.01651 0.01644 -2.84444 D16 -0.38699 -0.00008 0.00000 -0.02077 -0.02069 -0.40767 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.045964 0.001800 NO RMS Displacement 0.019243 0.001200 NO Predicted change in Energy=-1.754581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001212 0.008773 -0.009222 2 6 0 0.001596 0.012189 1.081302 3 6 0 1.245052 0.129892 1.732902 4 1 0 1.293525 -0.146171 2.786301 5 1 0 2.139320 -0.171627 1.187988 6 6 0 -1.168459 0.449230 1.732785 7 1 0 -2.110399 0.390876 1.187884 8 1 0 -1.287071 0.195684 2.786298 9 1 0 -1.810622 2.655641 2.510971 10 6 0 -0.916275 2.354201 1.966121 11 1 0 -0.964779 2.629856 0.912603 12 6 0 0.327166 2.471779 2.617673 13 6 0 1.497198 2.034544 1.966139 14 1 0 0.327632 2.475233 3.708197 15 1 0 1.615848 2.288374 0.912719 16 1 0 2.439110 2.093007 2.511071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090529 0.000000 3 C 2.144015 1.408765 0.000000 4 H 3.083671 2.145036 1.090051 0.000000 5 H 2.457104 2.148263 1.089752 1.808486 0.000000 6 C 2.143997 1.408711 2.434546 2.743313 3.409351 7 H 2.457227 2.148322 3.409430 3.798691 4.286784 8 H 3.083754 2.145074 2.743286 2.603141 3.798640 9 H 4.079219 3.509406 4.040043 4.190666 5.034458 10 C 3.200749 2.666536 3.110189 3.436244 4.040044 11 H 2.941594 2.795447 3.435996 4.039432 4.190415 12 C 3.615691 2.918222 2.666416 2.795702 3.509345 13 C 3.200589 2.666398 1.935375 2.338732 2.425908 14 H 4.473162 3.615725 3.200637 2.941871 4.079159 15 H 2.941701 2.795577 2.338640 3.088886 2.530100 16 H 4.079124 3.509348 2.425932 2.530225 2.639885 6 7 8 9 10 6 C 0.000000 7 H 1.089758 0.000000 8 H 1.090066 1.808562 0.000000 9 H 2.426149 2.639997 2.530079 0.000000 10 C 1.935706 2.426156 2.338670 1.089763 0.000000 11 H 2.338657 2.530070 3.088657 1.808562 1.090064 12 C 2.666576 3.509441 2.795498 2.148331 1.408719 13 C 3.110209 4.040059 3.436018 3.409439 2.434549 14 H 3.200818 4.079279 2.941685 2.457239 2.144010 15 H 3.436180 4.190600 4.039380 3.798683 2.743289 16 H 4.040086 5.034492 4.190467 4.286815 3.409370 11 12 13 14 15 11 H 0.000000 12 C 2.145082 0.000000 13 C 2.743295 1.408775 0.000000 14 H 3.083761 1.090529 2.144028 0.000000 15 H 2.603123 2.145043 1.090047 3.083685 0.000000 16 H 3.798654 2.148288 1.089756 2.457142 1.808496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851231 -0.000346 -1.255044 2 6 0 -1.438257 -0.000238 -0.245735 3 6 0 -0.933851 -1.217425 0.252913 4 1 0 -0.785721 -1.301710 1.329558 5 1 0 -1.306714 -2.143577 -0.183866 6 6 0 -0.934431 1.217121 0.252925 7 1 0 -1.307502 2.143208 -0.183829 8 1 0 -0.785919 1.301430 1.329530 9 1 0 1.306769 2.143646 0.183830 10 6 0 0.934012 1.217426 -0.252922 11 1 0 0.785459 1.301689 -1.329524 12 6 0 1.438283 0.000237 0.245728 13 6 0 0.934256 -1.217123 -0.252905 14 1 0 1.851303 0.000269 1.255019 15 1 0 0.786046 -1.301433 -1.329533 16 1 0 1.307437 -2.143169 0.183838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362449 4.1163432 2.4735560 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2560779256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556751091 A.U. after 13 cycles Convg = 0.8421D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005037 -0.000013137 -0.000060220 2 6 0.000244738 0.002030988 -0.000803279 3 6 0.000760183 -0.001758960 0.003537312 4 1 -0.000135292 -0.000879058 -0.000953367 5 1 0.000311795 0.000112412 -0.000208378 6 6 -0.001178641 -0.001547011 0.003543678 7 1 -0.000263040 0.000189027 -0.000207232 8 1 -0.000098464 -0.000896176 -0.000972251 9 1 -0.000300100 -0.000113834 0.000205647 10 6 -0.000736426 0.001804222 -0.003537188 11 1 0.000138374 0.000891258 0.000971555 12 6 -0.000291196 -0.002030763 0.000796520 13 6 0.001185566 0.001496141 -0.003532611 14 1 -0.000001407 0.000013869 0.000059543 15 1 0.000100261 0.000890716 0.000953161 16 1 0.000268686 -0.000189693 0.000207110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543678 RMS 0.001308330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001708135 RMS 0.000779000 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01694 -0.00059 0.01602 0.01734 0.01742 Eigenvalues --- 0.01980 0.02074 0.02102 0.02234 0.02572 Eigenvalues --- 0.02585 0.02715 0.03037 0.03049 0.03114 Eigenvalues --- 0.03736 0.08918 0.12824 0.13054 0.13838 Eigenvalues --- 0.14155 0.14190 0.14902 0.15168 0.15196 Eigenvalues --- 0.15565 0.15690 0.18531 0.31945 0.32232 Eigenvalues --- 0.32711 0.33013 0.33533 0.34822 0.35641 Eigenvalues --- 0.36463 0.36484 0.36487 0.42768 0.43377 Eigenvalues --- 0.45486 0.457571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 -0.07479 0.07431 -0.16612 0.01033 R6 R7 R8 R9 R10 1 0.16907 -0.00912 0.00097 -0.00153 0.16904 R11 R12 R13 R14 R15 1 0.38050 0.12495 0.24626 -0.00928 0.12488 R16 R17 R18 R19 R20 1 0.24639 0.00135 -0.00097 -0.24424 -0.37812 R21 R22 R23 R24 R25 1 -0.12449 -0.16620 -0.24439 -0.12445 0.01032 R26 R27 R28 R29 R30 1 0.00134 -0.00097 0.07430 -0.07480 -0.00005 R31 R32 A1 A2 A3 1 0.00096 -0.00152 0.00887 -0.00866 -0.00032 A4 A5 A6 A7 A8 1 0.05919 0.06076 0.03866 -0.06096 -0.05913 A9 A10 A11 A12 A13 1 -0.03817 -0.03819 -0.06095 -0.05914 -0.00033 A14 A15 A16 A17 A18 1 -0.00867 0.00888 0.05920 0.06071 0.03871 D1 D2 D3 D4 D5 1 -0.10894 0.13425 -0.10644 0.13675 0.13407 D6 D7 D8 D9 D10 1 -0.10869 0.13608 -0.10668 0.13625 0.13423 D11 D12 D13 D14 D15 1 -0.10655 -0.10857 -0.10646 0.13681 -0.10895 D16 1 0.13432 RFO step: Lambda0=3.434536040D-08 Lambda=-5.85583030D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.01873685 RMS(Int)= 0.00017601 Iteration 2 RMS(Cart)= 0.00014595 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00005 0.00000 0.00003 0.00003 2.06083 R2 2.66218 0.00149 0.00000 -0.00712 -0.00714 2.65504 R3 2.66208 0.00146 0.00000 -0.00728 -0.00730 2.65477 R4 5.03902 -0.00095 0.00000 0.07211 0.07210 5.11113 R5 5.28263 0.00051 0.00000 0.02353 0.02358 5.30621 R6 5.03876 -0.00095 0.00000 0.07183 0.07183 5.11059 R7 5.28287 0.00051 0.00000 0.02376 0.02381 5.30668 R8 2.05990 -0.00169 0.00000 0.00142 0.00142 2.06132 R9 2.05933 0.00059 0.00000 -0.00136 -0.00135 2.05798 R10 5.03880 -0.00095 0.00000 0.07176 0.07175 5.11055 R11 3.65733 0.00004 0.00000 0.10002 0.10000 3.75733 R12 4.41939 0.00146 0.00000 0.04038 0.04036 4.45975 R13 4.58435 -0.00042 0.00000 0.08603 0.08602 4.67037 R14 5.28311 0.00051 0.00000 0.02360 0.02365 5.30676 R15 4.41956 0.00146 0.00000 0.04032 0.04030 4.45986 R16 4.58430 -0.00041 0.00000 0.08602 0.08600 4.67031 R17 2.05934 0.00057 0.00000 -0.00135 -0.00135 2.05800 R18 2.05993 -0.00171 0.00000 0.00144 0.00144 2.06137 R19 4.58476 -0.00041 0.00000 0.08646 0.08645 4.67120 R20 3.65795 0.00006 0.00000 0.10085 0.10084 3.75879 R21 4.41942 0.00147 0.00000 0.04062 0.04059 4.46001 R22 5.03910 -0.00096 0.00000 0.07213 0.07213 5.11123 R23 4.58477 -0.00041 0.00000 0.08648 0.08647 4.67124 R24 4.41945 0.00147 0.00000 0.04061 0.04058 4.46003 R25 5.28272 0.00051 0.00000 0.02354 0.02359 5.30631 R26 2.05935 0.00057 0.00000 -0.00135 -0.00135 2.05801 R27 2.05992 -0.00171 0.00000 0.00144 0.00144 2.06137 R28 2.66209 0.00145 0.00000 -0.00728 -0.00731 2.65478 R29 2.66220 0.00148 0.00000 -0.00712 -0.00714 2.65505 R30 2.06080 0.00005 0.00000 0.00003 0.00003 2.06084 R31 2.05989 -0.00169 0.00000 0.00143 0.00143 2.06132 R32 2.05934 0.00058 0.00000 -0.00136 -0.00135 2.05799 A1 2.05229 -0.00016 0.00000 0.00053 0.00043 2.05272 A2 2.05234 -0.00016 0.00000 0.00059 0.00049 2.05282 A3 2.08667 0.00061 0.00000 0.00951 0.00939 2.09606 A4 2.05451 0.00015 0.00000 0.00632 0.00610 2.06061 A5 2.06000 -0.00008 0.00000 0.00792 0.00772 2.06772 A6 1.95698 0.00014 0.00000 0.00910 0.00887 1.96585 A7 2.06016 -0.00008 0.00000 0.00807 0.00786 2.06803 A8 2.05463 0.00015 0.00000 0.00650 0.00627 2.06090 A9 1.95708 0.00014 0.00000 0.00916 0.00892 1.96600 A10 1.95707 0.00014 0.00000 0.00916 0.00892 1.96599 A11 2.06016 -0.00008 0.00000 0.00806 0.00786 2.06802 A12 2.05463 0.00014 0.00000 0.00650 0.00627 2.06090 A13 2.08665 0.00061 0.00000 0.00953 0.00941 2.09606 A14 2.05235 -0.00016 0.00000 0.00058 0.00048 2.05283 A15 2.05230 -0.00016 0.00000 0.00052 0.00042 2.05272 A16 2.05451 0.00015 0.00000 0.00634 0.00612 2.06063 A17 2.06002 -0.00008 0.00000 0.00791 0.00771 2.06773 A18 1.95700 0.00014 0.00000 0.00909 0.00886 1.96585 D1 -2.84437 -0.00015 0.00000 -0.01518 -0.01524 -2.85961 D2 -0.40767 0.00020 0.00000 0.02193 0.02201 -0.38566 D3 0.75498 -0.00080 0.00000 -0.04015 -0.04026 0.71471 D4 -3.09151 -0.00045 0.00000 -0.00304 -0.00302 -3.09453 D5 0.40752 -0.00021 0.00000 -0.02227 -0.02235 0.38517 D6 2.84480 0.00014 0.00000 0.01547 0.01553 2.86033 D7 3.09135 0.00044 0.00000 0.00269 0.00266 3.09401 D8 -0.75456 0.00080 0.00000 0.04043 0.04054 -0.71402 D9 3.09132 0.00044 0.00000 0.00269 0.00266 3.09399 D10 0.40749 -0.00021 0.00000 -0.02226 -0.02235 0.38515 D11 -0.75460 0.00080 0.00000 0.04043 0.04054 -0.71406 D12 2.84476 0.00014 0.00000 0.01547 0.01553 2.86029 D13 0.75491 -0.00080 0.00000 -0.04012 -0.04023 0.71468 D14 -3.09152 -0.00045 0.00000 -0.00301 -0.00299 -3.09450 D15 -2.84444 -0.00015 0.00000 -0.01515 -0.01521 -2.85965 D16 -0.40767 0.00020 0.00000 0.02196 0.02204 -0.38564 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.047802 0.001800 NO RMS Displacement 0.018766 0.001200 NO Predicted change in Energy=-2.993711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001532 -0.012040 -0.017099 2 6 0 -0.000130 -0.000739 1.073388 3 6 0 1.241741 0.104829 1.721921 4 1 0 1.290512 -0.149115 2.781631 5 1 0 2.138032 -0.190638 1.178447 6 6 0 -1.171806 0.423934 1.721784 7 1 0 -2.114151 0.372156 1.178346 8 1 0 -1.284952 0.192116 2.781673 9 1 0 -1.809360 2.674669 2.520520 10 6 0 -0.912915 2.379480 1.977121 11 1 0 -0.961806 2.632744 0.917229 12 6 0 0.328876 2.484700 2.625575 13 6 0 1.500546 2.059619 1.977113 14 1 0 0.330412 2.496021 3.716063 15 1 0 1.613765 2.292044 0.917390 16 1 0 2.442824 2.111701 2.520631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090546 0.000000 3 C 2.140929 1.404985 0.000000 4 H 3.085621 2.146128 1.090803 0.000000 5 H 2.457430 2.149147 1.089037 1.813894 0.000000 6 C 2.140871 1.404846 2.434551 2.741290 3.409977 7 H 2.457612 2.149222 3.410125 3.799208 4.289266 8 H 3.085769 2.146206 2.741326 2.597971 3.799165 9 H 4.114141 3.539112 4.068298 4.201326 5.058957 10 C 3.244519 2.704692 3.143518 3.449075 4.068374 11 H 2.964790 2.807924 3.448696 4.035799 4.201038 12 C 3.650563 2.948718 2.704386 2.808217 3.539020 13 C 3.244210 2.704408 1.988293 2.360057 2.471420 14 H 4.509663 3.650589 3.244214 2.965080 4.114016 15 H 2.965006 2.808175 2.359996 3.088550 2.550826 16 H 4.114028 3.539058 2.471451 2.550927 2.682372 6 7 8 9 10 6 C 0.000000 7 H 1.089046 0.000000 8 H 1.090829 1.814014 0.000000 9 H 2.471894 2.682517 2.550740 0.000000 10 C 1.989066 2.471915 2.360144 1.089051 0.000000 11 H 2.360138 2.550752 3.088242 1.814014 1.090828 12 C 2.704745 3.539166 2.807979 2.149226 1.404851 13 C 3.143585 4.068366 3.448751 3.410139 2.434564 14 H 3.244588 4.114207 2.964871 2.457612 2.140878 15 H 3.449100 4.201360 4.035816 3.799238 2.741311 16 H 4.068447 5.059028 4.201102 4.289288 3.409998 11 12 13 14 15 11 H 0.000000 12 C 2.146212 0.000000 13 C 2.741351 1.404994 0.000000 14 H 3.085773 1.090548 2.140936 0.000000 15 H 2.598008 2.146149 1.090804 3.085640 0.000000 16 H 3.799196 2.149167 1.089041 2.457447 1.813902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.873557 -0.000579 -1.254585 2 6 0 -1.453299 -0.000391 -0.248268 3 6 0 -0.961281 -1.217541 0.252177 4 1 0 -0.790489 -1.299191 1.326428 5 1 0 -1.327659 -2.144948 -0.185643 6 6 0 -0.962368 1.217009 0.252247 7 1 0 -1.328974 2.144317 -0.185612 8 1 0 -0.790918 1.298779 1.326409 9 1 0 1.327732 2.145053 0.185613 10 6 0 0.961657 1.217530 -0.252248 11 1 0 0.790156 1.299210 -1.326409 12 6 0 1.453315 0.000413 0.248257 13 6 0 0.961984 -1.217034 -0.252167 14 1 0 1.873608 0.000472 1.254561 15 1 0 0.791163 -1.298798 -1.326405 16 1 0 1.328890 -2.144235 0.185656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373109 3.9875087 2.4262569 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9505646463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556488940 A.U. after 11 cycles Convg = 0.2788D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001296 0.000039665 -0.000139780 2 6 0.000454199 0.003723005 -0.000767301 3 6 0.001111700 -0.000723483 0.006247604 4 1 -0.000157997 -0.001190739 -0.002017240 5 1 0.000459676 0.000453150 -0.000215934 6 6 -0.001249373 -0.000512988 0.006234986 7 1 -0.000311440 0.000550648 -0.000215693 8 1 -0.000150404 -0.001199759 -0.002047594 9 1 -0.000440698 -0.000449860 0.000213925 10 6 -0.001075328 0.000825862 -0.006230332 11 1 0.000167107 0.001197221 0.002047171 12 6 -0.000528391 -0.003716363 0.000763000 13 6 0.001253540 0.000404047 -0.006245287 14 1 -0.000011573 -0.000038264 0.000138590 15 1 0.000157258 0.001195439 0.002019026 16 1 0.000323018 -0.000557582 0.000214860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247604 RMS 0.002123372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003029787 RMS 0.001283843 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.01728 0.00421 0.01606 0.01728 0.01740 Eigenvalues --- 0.01963 0.02073 0.02101 0.02229 0.02539 Eigenvalues --- 0.02564 0.02643 0.02944 0.02958 0.03013 Eigenvalues --- 0.04630 0.08995 0.12850 0.13161 0.13917 Eigenvalues --- 0.14231 0.14315 0.14914 0.15227 0.15231 Eigenvalues --- 0.15577 0.15701 0.18545 0.32052 0.32409 Eigenvalues --- 0.32960 0.33337 0.33592 0.34944 0.35718 Eigenvalues --- 0.36465 0.36484 0.37124 0.43347 0.43376 Eigenvalues --- 0.45520 0.458161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00006 0.07467 -0.07426 0.16676 -0.01266 R6 R7 R8 R9 R10 1 -0.16680 0.01138 -0.00113 0.00163 -0.16677 R11 R12 R13 R14 R15 1 -0.37911 -0.12378 -0.24191 0.01153 -0.12371 R16 R17 R18 R19 R20 1 -0.24204 -0.00138 0.00092 0.24336 0.37945 R21 R22 R23 R24 R25 1 0.12223 0.16684 0.24351 0.12219 -0.01264 R26 R27 R28 R29 R30 1 -0.00136 0.00092 -0.07425 0.07468 0.00007 R31 R32 A1 A2 A3 1 -0.00112 0.00162 -0.00915 0.00891 0.00052 A4 A5 A6 A7 A8 1 -0.05721 -0.05866 -0.03549 0.05898 0.05735 A9 A10 A11 A12 A13 1 0.03512 0.03514 0.05897 0.05737 0.00052 A14 A15 A16 A17 A18 1 0.00891 -0.00917 -0.05723 -0.05861 -0.03555 D1 D2 D3 D4 D5 1 0.11062 -0.13726 0.10779 -0.14009 -0.13773 D6 D7 D8 D9 D10 1 0.11075 -0.13927 0.10921 -0.13944 -0.13789 D11 D12 D13 D14 D15 1 0.10908 0.11064 0.10782 -0.14015 0.11063 D16 1 -0.13733 RFO step: Lambda0=8.699873171D-08 Lambda=-9.50011759D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01890870 RMS(Int)= 0.00016921 Iteration 2 RMS(Cart)= 0.00013056 RMS(Int)= 0.00006509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00013 0.00000 0.00003 0.00003 2.06087 R2 2.65504 0.00226 0.00000 0.00431 0.00439 2.65942 R3 2.65477 0.00221 0.00000 0.00453 0.00460 2.65938 R4 5.11113 -0.00200 0.00000 -0.05177 -0.05183 5.05929 R5 5.30621 0.00069 0.00000 -0.00030 -0.00035 5.30586 R6 5.11059 -0.00201 0.00000 -0.05116 -0.05123 5.05936 R7 5.30668 0.00069 0.00000 -0.00055 -0.00061 5.30608 R8 2.06132 -0.00300 0.00000 -0.00432 -0.00429 2.05703 R9 2.05798 0.00103 0.00000 0.00141 0.00143 2.05941 R10 5.11055 -0.00200 0.00000 -0.05110 -0.05117 5.05938 R11 3.75733 -0.00049 0.00000 -0.03293 -0.03264 3.72469 R12 4.45975 0.00205 0.00000 0.02858 0.02856 4.48830 R13 4.67037 -0.00108 0.00000 -0.04480 -0.04482 4.62555 R14 5.30676 0.00069 0.00000 -0.00061 -0.00066 5.30610 R15 4.45986 0.00204 0.00000 0.02847 0.02845 4.48831 R16 4.67031 -0.00108 0.00000 -0.04475 -0.04477 4.62554 R17 2.05800 0.00100 0.00000 0.00140 0.00141 2.05941 R18 2.06137 -0.00303 0.00000 -0.00437 -0.00434 2.05703 R19 4.67120 -0.00106 0.00000 -0.04570 -0.04572 4.62548 R20 3.75879 -0.00045 0.00000 -0.03443 -0.03414 3.72465 R21 4.46001 0.00206 0.00000 0.02821 0.02819 4.48820 R22 5.11123 -0.00200 0.00000 -0.05186 -0.05193 5.05930 R23 4.67124 -0.00106 0.00000 -0.04575 -0.04577 4.62547 R24 4.46003 0.00206 0.00000 0.02820 0.02818 4.48820 R25 5.30631 0.00068 0.00000 -0.00039 -0.00044 5.30587 R26 2.05801 0.00100 0.00000 0.00139 0.00140 2.05941 R27 2.06137 -0.00303 0.00000 -0.00437 -0.00434 2.05703 R28 2.65478 0.00221 0.00000 0.00452 0.00459 2.65938 R29 2.65505 0.00226 0.00000 0.00429 0.00437 2.65942 R30 2.06084 0.00013 0.00000 0.00003 0.00003 2.06087 R31 2.06132 -0.00300 0.00000 -0.00432 -0.00429 2.05703 R32 2.05799 0.00103 0.00000 0.00140 0.00142 2.05941 A1 2.05272 -0.00025 0.00000 0.00022 0.00021 2.05293 A2 2.05282 -0.00026 0.00000 0.00014 0.00013 2.05295 A3 2.09606 0.00089 0.00000 -0.00097 -0.00097 2.09508 A4 2.06061 0.00025 0.00000 -0.00073 -0.00075 2.05986 A5 2.06772 -0.00021 0.00000 -0.00326 -0.00330 2.06442 A6 1.96585 0.00014 0.00000 -0.00175 -0.00177 1.96407 A7 2.06803 -0.00021 0.00000 -0.00354 -0.00358 2.06445 A8 2.06090 0.00025 0.00000 -0.00100 -0.00102 2.05988 A9 1.96600 0.00015 0.00000 -0.00190 -0.00193 1.96407 A10 1.96599 0.00015 0.00000 -0.00189 -0.00192 1.96407 A11 2.06802 -0.00021 0.00000 -0.00353 -0.00357 2.06444 A12 2.06090 0.00025 0.00000 -0.00100 -0.00103 2.05988 A13 2.09606 0.00089 0.00000 -0.00097 -0.00097 2.09508 A14 2.05283 -0.00026 0.00000 0.00014 0.00013 2.05295 A15 2.05272 -0.00025 0.00000 0.00022 0.00021 2.05293 A16 2.06063 0.00025 0.00000 -0.00075 -0.00077 2.05986 A17 2.06773 -0.00021 0.00000 -0.00328 -0.00332 2.06442 A18 1.96585 0.00014 0.00000 -0.00175 -0.00178 1.96407 D1 -2.85961 -0.00017 0.00000 0.00338 0.00341 -2.85620 D2 -0.38566 0.00018 0.00000 -0.00616 -0.00619 -0.39185 D3 0.71471 -0.00102 0.00000 0.00488 0.00496 0.71967 D4 -3.09453 -0.00068 0.00000 -0.00466 -0.00464 -3.09917 D5 0.38517 -0.00019 0.00000 0.00669 0.00672 0.39188 D6 2.86033 0.00016 0.00000 -0.00401 -0.00404 2.85629 D7 3.09401 0.00067 0.00000 0.00521 0.00519 3.09920 D8 -0.71402 0.00102 0.00000 -0.00549 -0.00557 -0.71958 D9 3.09399 0.00067 0.00000 0.00523 0.00521 3.09920 D10 0.38515 -0.00019 0.00000 0.00671 0.00674 0.39188 D11 -0.71406 0.00102 0.00000 -0.00546 -0.00554 -0.71959 D12 2.86029 0.00016 0.00000 -0.00398 -0.00401 2.85628 D13 0.71468 -0.00102 0.00000 0.00492 0.00500 0.71968 D14 -3.09450 -0.00068 0.00000 -0.00468 -0.00467 -3.09917 D15 -2.85965 -0.00017 0.00000 0.00342 0.00346 -2.85619 D16 -0.38564 0.00018 0.00000 -0.00618 -0.00621 -0.39185 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.062772 0.001800 NO RMS Displacement 0.018961 0.001200 NO Predicted change in Energy=-4.864401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002783 0.021151 -0.006011 2 6 0 0.001949 0.014995 1.084534 3 6 0 1.244324 0.111209 1.738563 4 1 0 1.290683 -0.162355 2.791142 5 1 0 2.140073 -0.181424 1.191164 6 6 0 -1.172577 0.431173 1.738541 7 1 0 -2.113629 0.381696 1.191165 8 1 0 -1.288512 0.179175 2.791137 9 1 0 -1.811340 2.665365 2.507701 10 6 0 -0.915557 2.372713 1.960368 11 1 0 -0.961879 2.646190 0.907768 12 6 0 0.326772 2.468948 2.614430 13 6 0 1.501345 2.052762 1.960462 14 1 0 0.325925 2.462803 3.704975 15 1 0 1.617341 2.304831 0.907888 16 1 0 2.442355 2.102247 2.507908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090563 0.000000 3 C 2.143146 1.407305 0.000000 4 H 3.084870 2.145879 1.088535 0.000000 5 H 2.458103 2.149773 1.089792 1.811562 0.000000 6 C 2.143140 1.407281 2.437988 2.743701 3.412996 7 H 2.458134 2.149769 3.413012 3.800691 4.290813 8 H 3.084875 2.145865 2.743682 2.601709 3.800676 9 H 4.074513 3.512532 4.056151 4.207004 5.044912 10 C 3.199975 2.677263 3.135073 3.461828 4.056127 11 H 2.942175 2.807739 3.461745 4.063134 4.206877 12 C 3.600471 2.909979 2.677307 2.807865 3.512580 13 C 3.200023 2.677300 1.971022 2.375111 2.447729 14 H 4.453932 3.600478 3.200035 2.942330 4.074594 15 H 2.942313 2.807855 2.375108 3.120955 2.556356 16 H 4.074587 3.512577 2.447734 2.556363 2.653364 6 7 8 9 10 6 C 0.000000 7 H 1.089792 0.000000 8 H 1.088533 1.811558 0.000000 9 H 2.447700 2.653260 2.556330 0.000000 10 C 1.971001 2.447693 2.375055 1.089791 0.000000 11 H 2.375052 2.556321 3.120886 1.811557 1.088532 12 C 2.677266 3.512529 2.807744 2.149766 1.407281 13 C 3.135069 4.056145 3.461742 3.413009 2.437988 14 H 3.199983 4.074515 2.942187 2.458129 2.143140 15 H 3.461823 4.206998 4.063130 3.800690 2.743701 16 H 4.056125 5.044908 4.206875 4.290807 3.412994 11 12 13 14 15 11 H 0.000000 12 C 2.145864 0.000000 13 C 2.743682 1.407305 0.000000 14 H 3.084873 1.090563 2.143146 0.000000 15 H 2.601712 2.145878 1.088534 3.084868 0.000000 16 H 3.800675 2.149770 1.089792 2.458099 1.811561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.823772 -0.000094 1.277974 2 6 0 -1.431496 -0.000071 0.260405 3 6 0 -0.952227 1.218966 -0.254141 4 1 0 -0.814851 1.300857 -1.330863 5 1 0 -1.312718 2.145345 0.192529 6 6 0 -0.952114 -1.219023 -0.254172 7 1 0 -1.312514 -2.145469 0.192432 8 1 0 -0.814649 -1.300852 -1.330886 9 1 0 1.312685 -2.145366 -0.192434 10 6 0 0.952205 -1.218951 0.254170 11 1 0 0.814745 -1.300794 1.330882 12 6 0 1.431499 0.000037 -0.260402 13 6 0 0.952130 1.219037 0.254140 14 1 0 1.823784 0.000046 -1.277967 15 1 0 0.814746 1.300918 1.330860 16 1 0 1.312557 2.145441 -0.192530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5125793 4.0646767 2.4563271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5445119783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573370. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556981884 A.U. after 13 cycles Convg = 0.8075D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002409 0.000027222 0.000020839 2 6 -0.000002585 -0.000120595 -0.000057932 3 6 -0.000081215 0.000167791 0.000071831 4 1 -0.000030262 -0.000042829 -0.000015851 5 1 0.000007562 -0.000020845 -0.000014508 6 6 0.000108532 0.000139441 0.000078924 7 1 -0.000012100 -0.000018831 -0.000015746 8 1 0.000017819 -0.000052980 -0.000015835 9 1 -0.000007303 0.000020963 0.000015675 10 6 0.000068403 -0.000162396 -0.000078365 11 1 0.000030894 0.000046600 0.000015095 12 6 0.000028983 0.000116164 0.000058198 13 6 -0.000121278 -0.000139773 -0.000071228 14 1 -0.000004776 -0.000027005 -0.000020721 15 1 -0.000017955 0.000049207 0.000015325 16 1 0.000012872 0.000017865 0.000014298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167791 RMS 0.000065741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137214 RMS 0.000042686 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.01723 0.00439 0.01605 0.01733 0.01743 Eigenvalues --- 0.01955 0.02072 0.02103 0.02227 0.02542 Eigenvalues --- 0.02558 0.02663 0.02967 0.02972 0.03042 Eigenvalues --- 0.04641 0.09202 0.12992 0.13197 0.13924 Eigenvalues --- 0.14305 0.14375 0.14991 0.15250 0.15260 Eigenvalues --- 0.15570 0.15759 0.18628 0.32063 0.32295 Eigenvalues --- 0.32706 0.32972 0.33544 0.34863 0.35651 Eigenvalues --- 0.36468 0.36484 0.36995 0.43410 0.43537 Eigenvalues --- 0.45475 0.458311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00007 0.07479 -0.07436 0.16691 -0.01216 R6 R7 R8 R9 R10 1 -0.16689 0.01090 -0.00115 0.00170 -0.16685 R11 R12 R13 R14 R15 1 -0.37860 -0.12430 -0.24319 0.01106 -0.12422 R16 R17 R18 R19 R20 1 -0.24332 -0.00147 0.00093 0.24464 0.37896 R21 R22 R23 R24 R25 1 0.12252 0.16699 0.24480 0.12248 -0.01215 R26 R27 R28 R29 R30 1 -0.00146 0.00093 -0.07435 0.07480 0.00007 R31 R32 A1 A2 A3 1 -0.00114 0.00169 -0.00912 0.00878 0.00063 A4 A5 A6 A7 A8 1 -0.05744 -0.05981 -0.03598 0.06023 0.05775 A9 A10 A11 A12 A13 1 0.03573 0.03575 0.06022 0.05777 0.00063 A14 A15 A16 A17 A18 1 0.00879 -0.00913 -0.05746 -0.05976 -0.03604 D1 D2 D3 D4 D5 1 0.11050 -0.13587 0.10765 -0.13872 -0.13648 D6 D7 D8 D9 D10 1 0.11057 -0.13798 0.10907 -0.13815 -0.13663 D11 D12 D13 D14 D15 1 0.10894 0.11045 0.10767 -0.13877 0.11051 D16 1 -0.13594 RFO step: Lambda0=5.004943161D-11 Lambda=-2.41473493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107921 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 -0.00002 0.00000 -0.00008 -0.00008 2.06079 R2 2.65942 -0.00007 0.00000 0.00026 0.00026 2.65968 R3 2.65938 -0.00006 0.00000 0.00027 0.00027 2.65965 R4 5.05929 0.00000 0.00000 -0.00354 -0.00354 5.05575 R5 5.30586 -0.00003 0.00000 -0.00090 -0.00089 5.30496 R6 5.05936 0.00000 0.00000 -0.00356 -0.00356 5.05580 R7 5.30608 -0.00004 0.00000 -0.00098 -0.00098 5.30510 R8 2.05703 -0.00001 0.00000 0.00004 0.00004 2.05707 R9 2.05941 0.00003 0.00000 0.00012 0.00012 2.05952 R10 5.05938 0.00000 0.00000 -0.00358 -0.00358 5.05580 R11 3.72469 -0.00003 0.00000 -0.00637 -0.00637 3.71832 R12 4.48830 0.00004 0.00000 -0.00239 -0.00239 4.48592 R13 4.62555 -0.00002 0.00000 -0.00454 -0.00454 4.62101 R14 5.30610 -0.00004 0.00000 -0.00100 -0.00099 5.30510 R15 4.48831 0.00004 0.00000 -0.00239 -0.00239 4.48592 R16 4.62554 -0.00002 0.00000 -0.00453 -0.00453 4.62100 R17 2.05941 0.00003 0.00000 0.00012 0.00012 2.05953 R18 2.05703 -0.00002 0.00000 0.00004 0.00004 2.05707 R19 4.62548 -0.00002 0.00000 -0.00450 -0.00450 4.62098 R20 3.72465 -0.00003 0.00000 -0.00631 -0.00631 3.71834 R21 4.48820 0.00004 0.00000 -0.00226 -0.00226 4.48593 R22 5.05930 0.00000 0.00000 -0.00354 -0.00354 5.05576 R23 4.62547 -0.00002 0.00000 -0.00448 -0.00448 4.62098 R24 4.48820 0.00004 0.00000 -0.00227 -0.00227 4.48593 R25 5.30587 -0.00003 0.00000 -0.00090 -0.00090 5.30497 R26 2.05941 0.00003 0.00000 0.00012 0.00012 2.05953 R27 2.05703 -0.00002 0.00000 0.00004 0.00004 2.05707 R28 2.65938 -0.00006 0.00000 0.00028 0.00028 2.65965 R29 2.65942 -0.00007 0.00000 0.00026 0.00026 2.65968 R30 2.06087 -0.00002 0.00000 -0.00008 -0.00008 2.06079 R31 2.05703 -0.00001 0.00000 0.00004 0.00004 2.05707 R32 2.05941 0.00003 0.00000 0.00012 0.00012 2.05953 A1 2.05293 0.00006 0.00000 0.00023 0.00023 2.05315 A2 2.05295 0.00006 0.00000 0.00021 0.00021 2.05317 A3 2.09508 -0.00014 0.00000 -0.00146 -0.00147 2.09362 A4 2.05986 -0.00004 0.00000 -0.00094 -0.00094 2.05892 A5 2.06442 -0.00002 0.00000 -0.00069 -0.00069 2.06373 A6 1.96407 0.00001 0.00000 -0.00063 -0.00063 1.96344 A7 2.06445 -0.00002 0.00000 -0.00070 -0.00070 2.06375 A8 2.05988 -0.00004 0.00000 -0.00095 -0.00095 2.05893 A9 1.96407 0.00001 0.00000 -0.00062 -0.00062 1.96345 A10 1.96407 0.00001 0.00000 -0.00062 -0.00062 1.96345 A11 2.06444 -0.00002 0.00000 -0.00069 -0.00069 2.06375 A12 2.05988 -0.00004 0.00000 -0.00095 -0.00095 2.05893 A13 2.09508 -0.00014 0.00000 -0.00146 -0.00147 2.09362 A14 2.05295 0.00006 0.00000 0.00021 0.00021 2.05317 A15 2.05293 0.00006 0.00000 0.00023 0.00023 2.05316 A16 2.05986 -0.00004 0.00000 -0.00094 -0.00094 2.05892 A17 2.06442 -0.00002 0.00000 -0.00068 -0.00068 2.06373 A18 1.96407 0.00001 0.00000 -0.00062 -0.00063 1.96345 D1 -2.85620 0.00002 0.00000 0.00106 0.00106 -2.85514 D2 -0.39185 -0.00005 0.00000 -0.00261 -0.00261 -0.39445 D3 0.71967 0.00006 0.00000 0.00355 0.00355 0.72322 D4 -3.09917 -0.00001 0.00000 -0.00011 -0.00011 -3.09928 D5 0.39188 0.00005 0.00000 0.00258 0.00258 0.39446 D6 2.85629 -0.00002 0.00000 -0.00109 -0.00109 2.85520 D7 3.09920 0.00001 0.00000 0.00009 0.00009 3.09929 D8 -0.71958 -0.00006 0.00000 -0.00358 -0.00358 -0.72316 D9 3.09920 0.00001 0.00000 0.00009 0.00009 3.09928 D10 0.39188 0.00005 0.00000 0.00258 0.00258 0.39446 D11 -0.71959 -0.00006 0.00000 -0.00357 -0.00357 -0.72316 D12 2.85628 -0.00002 0.00000 -0.00108 -0.00108 2.85520 D13 0.71968 0.00006 0.00000 0.00354 0.00354 0.72321 D14 -3.09917 -0.00001 0.00000 -0.00011 -0.00011 -3.09928 D15 -2.85619 0.00002 0.00000 0.00105 0.00105 -2.85514 D16 -0.39185 -0.00005 0.00000 -0.00260 -0.00260 -0.39445 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003182 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.205675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002879 0.021918 -0.005961 2 6 0 0.001981 0.015220 1.084540 3 6 0 1.244146 0.112893 1.739044 4 1 0 1.289800 -0.162328 2.791245 5 1 0 2.139848 -0.180699 1.191960 6 6 0 -1.171975 0.432735 1.739029 7 1 0 -2.113225 0.382321 1.191955 8 1 0 -1.287662 0.178923 2.791240 9 1 0 -1.811115 2.664648 2.506908 10 6 0 -0.915380 2.371051 1.959879 11 1 0 -0.960988 2.646217 0.907664 12 6 0 0.326747 2.468719 2.614427 13 6 0 1.500740 2.051189 1.959981 14 1 0 0.325818 2.462026 3.704928 15 1 0 1.616485 2.305041 0.907784 16 1 0 2.441957 2.101604 2.507110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090522 0.000000 3 C 2.143377 1.407441 0.000000 4 H 3.084553 2.145423 1.088557 0.000000 5 H 2.458191 2.149511 1.089854 1.811251 0.000000 6 C 2.143371 1.407426 2.437200 2.742553 3.412296 7 H 2.458208 2.149511 3.412307 3.799336 4.290178 8 H 3.084555 2.145414 2.742540 2.599955 3.799323 9 H 4.072973 3.511399 4.054096 4.205749 5.043333 10 C 3.197835 2.675389 3.132347 3.460058 4.054078 11 H 2.941206 2.807266 3.459991 4.062247 4.205647 12 C 3.599744 2.909585 2.675413 2.807339 3.511434 13 C 3.197883 2.675415 1.967650 2.373848 2.445330 14 H 4.452989 3.599744 3.197882 2.941312 4.073046 15 H 2.941310 2.807338 2.373845 3.121227 2.556084 16 H 4.073048 3.511436 2.445331 2.556088 2.651376 6 7 8 9 10 6 C 0.000000 7 H 1.089854 0.000000 8 H 1.088555 1.811253 0.000000 9 H 2.445317 2.651300 2.556106 0.000000 10 C 1.967660 2.445320 2.373854 1.089854 0.000000 11 H 2.373854 2.556110 3.121236 1.811253 1.088555 12 C 2.675392 3.511402 2.807267 2.149512 1.407427 13 C 3.132351 4.054100 3.459994 3.412308 2.437200 14 H 3.197838 4.072976 2.941208 2.458209 2.143373 15 H 3.460059 4.205751 4.062247 3.799337 2.742554 16 H 4.054082 5.043337 4.205650 4.290180 3.412297 11 12 13 14 15 11 H 0.000000 12 C 2.145415 0.000000 13 C 2.742542 1.407441 0.000000 14 H 3.084555 1.090522 2.143377 0.000000 15 H 2.599956 2.145424 1.088557 3.084555 0.000000 16 H 3.799325 2.149513 1.089854 2.458193 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.823272 0.000035 -1.277870 2 6 0 1.431331 0.000037 -0.260217 3 6 0 0.950383 1.218638 0.254166 4 1 0 0.814555 1.300037 1.331144 5 1 0 1.311664 2.145124 -0.191795 6 6 0 0.950464 -1.218562 0.254209 7 1 0 1.311794 -2.145054 -0.191699 8 1 0 0.814589 -1.299918 1.331183 9 1 0 -1.311639 -2.145147 0.191699 10 6 0 -0.950377 -1.218627 -0.254210 11 1 0 -0.814497 -1.299974 -1.331183 12 6 0 -1.431331 -0.000063 0.260217 13 6 0 -0.950471 1.218573 -0.254166 14 1 0 -1.823273 -0.000093 1.277871 15 1 0 -0.814645 1.299982 -1.331143 16 1 0 -1.311817 2.145033 0.191796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150275 4.0707409 2.4592677 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6300236443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. SCF Done: E(RB+HF-LYP) = -234.556982984 A.U. after 13 cycles Convg = 0.4353D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001501 0.000015662 -0.000001515 2 6 0.000001591 -0.000033003 -0.000056279 3 6 0.000050563 0.000000337 -0.000018302 4 1 0.000002227 0.000013785 0.000019161 5 1 0.000021101 -0.000001607 0.000001648 6 6 -0.000054638 0.000012328 -0.000019126 7 1 -0.000020090 0.000003102 0.000001230 8 1 0.000001161 0.000013536 0.000019988 9 1 -0.000019881 0.000002318 -0.000001419 10 6 -0.000055889 0.000002717 0.000019817 11 1 -0.000002366 -0.000013440 -0.000020008 12 6 0.000010047 0.000031346 0.000055577 13 6 0.000048104 -0.000014053 0.000018764 14 1 -0.000002662 -0.000015537 0.000001450 15 1 -0.000001369 -0.000013581 -0.000019225 16 1 0.000020601 -0.000003912 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056279 RMS 0.000023145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064329 RMS 0.000019993 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.01719 0.00343 0.01605 0.01733 0.01743 Eigenvalues --- 0.01976 0.02072 0.02103 0.02227 0.02537 Eigenvalues --- 0.02545 0.02670 0.02976 0.03011 0.03052 Eigenvalues --- 0.04700 0.09191 0.12953 0.13188 0.13919 Eigenvalues --- 0.14294 0.14359 0.15002 0.15246 0.15252 Eigenvalues --- 0.15569 0.15757 0.18631 0.32054 0.32283 Eigenvalues --- 0.32695 0.32953 0.33537 0.34856 0.35644 Eigenvalues --- 0.36470 0.36484 0.37005 0.43420 0.43475 Eigenvalues --- 0.45475 0.458261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 -0.07489 0.07426 -0.16648 0.01222 R6 R7 R8 R9 R10 1 0.16749 -0.01054 0.00112 -0.00171 0.16745 R11 R12 R13 R14 R15 1 0.37956 0.12505 0.24422 -0.01069 0.12497 R16 R17 R18 R19 R20 1 0.24434 0.00145 -0.00094 -0.24414 -0.37801 R21 R22 R23 R24 R25 1 -0.12219 -0.16657 -0.24430 -0.12215 0.01222 R26 R27 R28 R29 R30 1 0.00144 -0.00094 0.07425 -0.07490 -0.00006 R31 R32 A1 A2 A3 1 0.00111 -0.00170 0.00911 -0.00875 -0.00051 A4 A5 A6 A7 A8 1 0.05773 0.06004 0.03640 -0.06037 -0.05787 A9 A10 A11 A12 A13 1 -0.03596 -0.03597 -0.06036 -0.05789 -0.00052 A14 A15 A16 A17 A18 1 -0.00875 0.00912 0.05775 0.05999 0.03646 D1 D2 D3 D4 D5 1 -0.11036 0.13584 -0.10785 0.13835 0.13588 D6 D7 D8 D9 D10 1 -0.11023 0.13773 -0.10837 0.13790 0.13604 D11 D12 D13 D14 D15 1 -0.10825 -0.11011 -0.10787 0.13841 -0.11037 D16 1 0.13591 RFO step: Lambda0=6.863595282D-11 Lambda=-1.39231176D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023429 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65968 0.00006 0.00000 0.00021 0.00021 2.65989 R3 2.65965 0.00006 0.00000 0.00024 0.00024 2.65989 R4 5.05575 0.00002 0.00000 -0.00016 -0.00016 5.05560 R5 5.30496 0.00001 0.00000 -0.00042 -0.00042 5.30454 R6 5.05580 0.00002 0.00000 -0.00020 -0.00020 5.05560 R7 5.30510 0.00000 0.00000 -0.00051 -0.00051 5.30459 R8 2.05707 0.00002 0.00000 0.00006 0.00006 2.05713 R9 2.05952 0.00002 0.00000 0.00006 0.00006 2.05958 R10 5.05580 0.00002 0.00000 -0.00019 -0.00019 5.05561 R11 3.71832 -0.00002 0.00000 -0.00060 -0.00060 3.71772 R12 4.48592 -0.00001 0.00000 -0.00078 -0.00078 4.48514 R13 4.62101 -0.00001 0.00000 -0.00057 -0.00057 4.62043 R14 5.30510 0.00000 0.00000 -0.00051 -0.00051 5.30459 R15 4.48592 -0.00001 0.00000 -0.00079 -0.00079 4.48513 R16 4.62100 -0.00001 0.00000 -0.00057 -0.00057 4.62043 R17 2.05953 0.00002 0.00000 0.00005 0.00005 2.05958 R18 2.05707 0.00002 0.00000 0.00006 0.00006 2.05713 R19 4.62098 0.00000 0.00000 -0.00056 -0.00056 4.62042 R20 3.71834 -0.00002 0.00000 -0.00066 -0.00066 3.71767 R21 4.48593 -0.00001 0.00000 -0.00089 -0.00089 4.48505 R22 5.05576 0.00002 0.00000 -0.00017 -0.00017 5.05559 R23 4.62098 0.00000 0.00000 -0.00057 -0.00057 4.62042 R24 4.48593 -0.00001 0.00000 -0.00088 -0.00088 4.48505 R25 5.30497 0.00001 0.00000 -0.00042 -0.00042 5.30454 R26 2.05953 0.00002 0.00000 0.00005 0.00005 2.05958 R27 2.05707 0.00002 0.00000 0.00006 0.00006 2.05713 R28 2.65965 0.00006 0.00000 0.00023 0.00023 2.65989 R29 2.65968 0.00006 0.00000 0.00021 0.00021 2.65989 R30 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R31 2.05707 0.00002 0.00000 0.00006 0.00006 2.05713 R32 2.05953 0.00002 0.00000 0.00006 0.00006 2.05958 A1 2.05315 0.00000 0.00000 -0.00005 -0.00005 2.05310 A2 2.05317 -0.00001 0.00000 -0.00006 -0.00006 2.05311 A3 2.09362 0.00001 0.00000 -0.00002 -0.00002 2.09360 A4 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A5 2.06373 0.00002 0.00000 0.00015 0.00015 2.06388 A6 1.96344 -0.00001 0.00000 -0.00008 -0.00008 1.96336 A7 2.06375 0.00002 0.00000 0.00013 0.00013 2.06388 A8 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 A9 1.96345 -0.00001 0.00000 -0.00009 -0.00009 1.96336 A10 1.96345 -0.00001 0.00000 -0.00009 -0.00009 1.96336 A11 2.06375 0.00002 0.00000 0.00013 0.00013 2.06388 A12 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 A13 2.09362 0.00001 0.00000 -0.00002 -0.00002 2.09360 A14 2.05317 -0.00001 0.00000 -0.00006 -0.00006 2.05311 A15 2.05316 0.00000 0.00000 -0.00005 -0.00005 2.05310 A16 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A17 2.06373 0.00002 0.00000 0.00015 0.00015 2.06388 A18 1.96345 -0.00001 0.00000 -0.00008 -0.00008 1.96336 D1 -2.85514 -0.00001 0.00000 -0.00030 -0.00030 -2.85545 D2 -0.39445 0.00000 0.00000 -0.00023 -0.00023 -0.39469 D3 0.72322 -0.00002 0.00000 0.00004 0.00004 0.72325 D4 -3.09928 -0.00001 0.00000 0.00011 0.00011 -3.09918 D5 0.39446 0.00000 0.00000 0.00026 0.00026 0.39472 D6 2.85520 0.00001 0.00000 0.00026 0.00026 2.85546 D7 3.09929 0.00001 0.00000 -0.00008 -0.00008 3.09920 D8 -0.72316 0.00002 0.00000 -0.00007 -0.00007 -0.72324 D9 3.09928 0.00001 0.00000 -0.00008 -0.00008 3.09920 D10 0.39446 0.00000 0.00000 0.00026 0.00026 0.39472 D11 -0.72316 0.00002 0.00000 -0.00007 -0.00007 -0.72324 D12 2.85520 0.00001 0.00000 0.00027 0.00027 2.85546 D13 0.72321 -0.00002 0.00000 0.00004 0.00004 0.72326 D14 -3.09928 -0.00001 0.00000 0.00010 0.00010 -3.09918 D15 -2.85514 -0.00001 0.00000 -0.00030 -0.00030 -2.85544 D16 -0.39445 0.00000 0.00000 -0.00024 -0.00024 -0.39469 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-6.958385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4074 -DE/DX = 0.0001 ! ! R3 R(2,6) 1.4074 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.6754 -DE/DX = 0.0 ! ! R5 R(2,11) 2.8073 -DE/DX = 0.0 ! ! R6 R(2,13) 2.6754 -DE/DX = 0.0 ! ! R7 R(2,15) 2.8073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,12) 2.6754 -DE/DX = 0.0 ! ! R11 R(3,13) 1.9676 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3738 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4453 -DE/DX = 0.0 ! ! R14 R(4,12) 2.8073 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3738 -DE/DX = 0.0 ! ! R16 R(5,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4453 -DE/DX = 0.0 ! ! R20 R(6,10) 1.9677 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3739 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6754 -DE/DX = 0.0 ! ! R23 R(7,10) 2.4453 -DE/DX = 0.0 ! ! R24 R(8,10) 2.3739 -DE/DX = 0.0 ! ! R25 R(8,12) 2.8073 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R28 R(10,12) 1.4074 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R30 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.6371 -DE/DX = 0.0 ! ! A2 A(1,2,6) 117.6378 -DE/DX = 0.0 ! ! A3 A(3,2,6) 119.9555 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.9674 -DE/DX = 0.0 ! ! A5 A(2,3,5) 118.2431 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.4971 -DE/DX = 0.0 ! ! A7 A(2,6,7) 118.2443 -DE/DX = 0.0 ! ! A8 A(2,6,8) 117.9679 -DE/DX = 0.0 ! ! A9 A(7,6,8) 112.4973 -DE/DX = 0.0 ! ! A10 A(9,10,11) 112.4973 -DE/DX = 0.0 ! ! A11 A(9,10,12) 118.2442 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.9679 -DE/DX = 0.0 ! ! A13 A(10,12,13) 119.9555 -DE/DX = 0.0 ! ! A14 A(10,12,14) 117.6378 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6371 -DE/DX = 0.0 ! ! A16 A(12,13,15) 117.9675 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.2432 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -163.5875 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -22.6006 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 41.4373 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.5758 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 22.601 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 163.5908 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.576 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -41.4342 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.5759 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 22.6008 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -41.4343 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 163.5907 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 41.4371 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.5757 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -163.5877 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -22.6005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002879 0.021918 -0.005961 2 6 0 0.001981 0.015220 1.084540 3 6 0 1.244146 0.112893 1.739044 4 1 0 1.289800 -0.162328 2.791245 5 1 0 2.139848 -0.180699 1.191960 6 6 0 -1.171975 0.432735 1.739029 7 1 0 -2.113225 0.382321 1.191955 8 1 0 -1.287662 0.178923 2.791240 9 1 0 -1.811115 2.664648 2.506908 10 6 0 -0.915380 2.371051 1.959879 11 1 0 -0.960988 2.646217 0.907664 12 6 0 0.326747 2.468719 2.614427 13 6 0 1.500740 2.051189 1.959981 14 1 0 0.325818 2.462026 3.704928 15 1 0 1.616485 2.305041 0.907784 16 1 0 2.441957 2.101604 2.507110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090522 0.000000 3 C 2.143377 1.407441 0.000000 4 H 3.084553 2.145423 1.088557 0.000000 5 H 2.458191 2.149511 1.089854 1.811251 0.000000 6 C 2.143371 1.407426 2.437200 2.742553 3.412296 7 H 2.458208 2.149511 3.412307 3.799336 4.290178 8 H 3.084555 2.145414 2.742540 2.599955 3.799323 9 H 4.072973 3.511399 4.054096 4.205749 5.043333 10 C 3.197835 2.675389 3.132347 3.460058 4.054078 11 H 2.941206 2.807266 3.459991 4.062247 4.205647 12 C 3.599744 2.909585 2.675413 2.807339 3.511434 13 C 3.197883 2.675415 1.967650 2.373848 2.445330 14 H 4.452989 3.599744 3.197882 2.941312 4.073046 15 H 2.941310 2.807338 2.373845 3.121227 2.556084 16 H 4.073048 3.511436 2.445331 2.556088 2.651376 6 7 8 9 10 6 C 0.000000 7 H 1.089854 0.000000 8 H 1.088555 1.811253 0.000000 9 H 2.445317 2.651300 2.556106 0.000000 10 C 1.967660 2.445320 2.373854 1.089854 0.000000 11 H 2.373854 2.556110 3.121236 1.811253 1.088555 12 C 2.675392 3.511402 2.807267 2.149512 1.407427 13 C 3.132351 4.054100 3.459994 3.412308 2.437200 14 H 3.197838 4.072976 2.941208 2.458209 2.143373 15 H 3.460059 4.205751 4.062247 3.799337 2.742554 16 H 4.054082 5.043337 4.205650 4.290180 3.412297 11 12 13 14 15 11 H 0.000000 12 C 2.145415 0.000000 13 C 2.742542 1.407441 0.000000 14 H 3.084555 1.090522 2.143377 0.000000 15 H 2.599956 2.145424 1.088557 3.084555 0.000000 16 H 3.799325 2.149513 1.089854 2.458193 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.823272 0.000035 -1.277870 2 6 0 1.431331 0.000037 -0.260217 3 6 0 0.950383 1.218638 0.254166 4 1 0 0.814555 1.300037 1.331144 5 1 0 1.311664 2.145124 -0.191795 6 6 0 0.950464 -1.218562 0.254209 7 1 0 1.311794 -2.145054 -0.191699 8 1 0 0.814589 -1.299918 1.331183 9 1 0 -1.311639 -2.145147 0.191699 10 6 0 -0.950377 -1.218627 -0.254210 11 1 0 -0.814497 -1.299974 -1.331183 12 6 0 -1.431331 -0.000063 0.260217 13 6 0 -0.950471 1.218573 -0.254166 14 1 0 -1.823273 -0.000093 1.277871 15 1 0 -0.814645 1.299982 -1.331143 16 1 0 -1.311817 2.145033 0.191796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150275 4.0707409 2.4592677 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80657 -0.74818 -0.69942 -0.62960 Alpha occ. eigenvalues -- -0.55616 -0.54153 -0.46975 -0.44894 -0.43223 Alpha occ. eigenvalues -- -0.40025 -0.37179 -0.36425 -0.35736 -0.34739 Alpha occ. eigenvalues -- -0.33446 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01119 0.06352 0.10944 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14650 0.15202 0.15431 0.18925 0.19152 Alpha virt. eigenvalues -- 0.19794 0.19915 0.22336 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35234 0.35283 0.50257 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52408 0.57505 0.57620 0.60944 0.62538 Alpha virt. eigenvalues -- 0.63434 0.64913 0.66894 0.74332 0.74752 Alpha virt. eigenvalues -- 0.79552 0.80641 0.81033 0.83899 0.85958 Alpha virt. eigenvalues -- 0.86128 0.87830 0.90600 0.93797 0.94170 Alpha virt. eigenvalues -- 0.94233 0.96056 0.97656 1.04812 1.16495 Alpha virt. eigenvalues -- 1.18003 1.22303 1.24478 1.37533 1.39595 Alpha virt. eigenvalues -- 1.40547 1.52925 1.56363 1.58489 1.71499 Alpha virt. eigenvalues -- 1.73403 1.74581 1.80038 1.80925 1.89209 Alpha virt. eigenvalues -- 1.95323 2.01561 2.04011 2.08518 2.08591 Alpha virt. eigenvalues -- 2.09182 2.24241 2.24534 2.26416 2.27468 Alpha virt. eigenvalues -- 2.28710 2.29600 2.30997 2.47310 2.51657 Alpha virt. eigenvalues -- 2.58639 2.59406 2.76197 2.79162 2.81331 Alpha virt. eigenvalues -- 2.84724 4.14472 4.25300 4.26656 4.42182 Alpha virt. eigenvalues -- 4.42274 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616932 0.377863 -0.053274 0.005620 -0.007274 -0.053273 2 C 0.377863 4.831537 0.552892 -0.033092 -0.028103 0.552906 3 C -0.053274 0.552892 5.092053 0.375403 0.359564 -0.047624 4 H 0.005620 -0.033092 0.375403 0.575611 -0.041725 -0.008053 5 H -0.007274 -0.028103 0.359564 -0.041725 0.577381 0.005481 6 C -0.053273 0.552906 -0.047624 -0.008053 0.005481 5.092054 7 H -0.007274 -0.028103 0.005481 -0.000122 -0.000204 0.359564 8 H 0.005620 -0.033093 -0.008053 0.004808 -0.000122 0.375404 9 H -0.000048 0.002172 0.000565 -0.000044 -0.000002 -0.009388 10 C -0.001120 -0.040062 -0.021663 -0.000150 0.000565 0.148772 11 H 0.001523 -0.007661 -0.000150 0.000066 -0.000044 -0.023400 12 C -0.000547 -0.055273 -0.040061 -0.007660 0.002172 -0.040061 13 C -0.001119 -0.040061 0.148788 -0.023401 -0.009389 -0.021662 14 H 0.000027 -0.000547 -0.001119 0.001522 -0.000048 -0.001120 15 H 0.001522 -0.007660 -0.023401 0.002410 -0.002090 -0.000150 16 H -0.000048 0.002172 -0.009388 -0.002090 -0.000788 0.000565 7 8 9 10 11 12 1 H -0.007274 0.005620 -0.000048 -0.001120 0.001523 -0.000547 2 C -0.028103 -0.033093 0.002172 -0.040062 -0.007661 -0.055273 3 C 0.005481 -0.008053 0.000565 -0.021663 -0.000150 -0.040061 4 H -0.000122 0.004808 -0.000044 -0.000150 0.000066 -0.007660 5 H -0.000204 -0.000122 -0.000002 0.000565 -0.000044 0.002172 6 C 0.359564 0.375404 -0.009388 0.148772 -0.023400 -0.040061 7 H 0.577379 -0.041726 -0.000788 -0.009388 -0.002090 0.002172 8 H -0.041726 0.575610 -0.002090 -0.023400 0.002410 -0.007661 9 H -0.000788 -0.002090 0.577380 0.359564 -0.041726 -0.028103 10 C -0.009388 -0.023400 0.359564 5.092055 0.375404 0.552906 11 H -0.002090 0.002410 -0.041726 0.375404 0.575610 -0.033093 12 C 0.002172 -0.007661 -0.028103 0.552906 -0.033093 4.831537 13 C 0.000565 -0.000150 0.005481 -0.047624 -0.008053 0.552892 14 H -0.000048 0.001523 -0.007274 -0.053273 0.005620 0.377863 15 H -0.000044 0.000066 -0.000122 -0.008053 0.004808 -0.033092 16 H -0.000002 -0.000044 -0.000204 0.005481 -0.000122 -0.028103 13 14 15 16 1 H -0.001119 0.000027 0.001522 -0.000048 2 C -0.040061 -0.000547 -0.007660 0.002172 3 C 0.148788 -0.001119 -0.023401 -0.009388 4 H -0.023401 0.001522 0.002410 -0.002090 5 H -0.009389 -0.000048 -0.002090 -0.000788 6 C -0.021662 -0.001120 -0.000150 0.000565 7 H 0.000565 -0.000048 -0.000044 -0.000002 8 H -0.000150 0.001523 0.000066 -0.000044 9 H 0.005481 -0.007274 -0.000122 -0.000204 10 C -0.047624 -0.053273 -0.008053 0.005481 11 H -0.008053 0.005620 0.004808 -0.000122 12 C 0.552892 0.377863 -0.033092 -0.028103 13 C 5.092052 -0.053273 0.375403 0.359564 14 H -0.053273 0.616932 0.005620 -0.007274 15 H 0.375403 0.005620 0.575610 -0.041725 16 H 0.359564 -0.007274 -0.041725 0.577381 Mulliken atomic charges: 1 1 H 0.114870 2 C -0.045889 3 C -0.330014 4 H 0.150897 5 H 0.144625 6 C -0.330013 7 H 0.144627 8 H 0.150897 9 H 0.144627 10 C -0.330014 11 H 0.150897 12 C -0.045889 13 C -0.330014 14 H 0.114870 15 H 0.150897 16 H 0.144625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.068982 3 C -0.034492 4 H 0.000000 5 H 0.000000 6 C -0.034489 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.034490 11 H 0.000000 12 C 0.068981 13 C -0.034492 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.0611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3945 YY= -35.5147 ZZ= -36.3834 XY= -0.0003 XZ= -1.6694 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2970 YY= 2.5829 ZZ= 1.7141 XY= -0.0003 XZ= -1.6694 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0177 YYYY= -319.8196 ZZZZ= -91.2918 XXXY= -0.0017 XXXZ= -10.2047 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= -1.4097 ZZZY= -0.0001 XXYY= -111.4059 XXZZ= -73.1094 YYZZ= -70.6201 XXYZ= -0.0001 YYXZ= -3.3148 ZZXY= 0.0000 N-N= 2.306300236443D+02 E-N=-1.003396032278D+03 KE= 2.321965344709D+02 Final structure in terms of initial Z-matrix: H C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,6,B8,2,A7,1,D6,0 C,6,B9,2,A8,1,D7,0 H,10,B10,6,A9,2,D8,0 C,10,B11,6,A10,2,D9,0 C,12,B12,10,A11,6,D10,0 H,12,B13,10,A12,6,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.09052168 B2=1.40744055 B3=1.08855699 B4=1.08985359 B5=1.40742628 B6=1.08985397 B7=1.08855513 B8=2.44531711 B9=1.96765978 B10=1.08855506 B11=1.40742705 B12=1.4074413 B13=1.0905217 B14=1.08855674 B15=1.08985387 A1=117.63711555 A2=117.96740196 A3=118.24310484 A4=117.63779694 A5=118.24425567 A6=117.9678904 A7=129.40554428 A8=103.62980066 A9=97.76176378 A10=103.62992195 A11=119.95547377 A12=117.63783793 A13=117.96745376 A14=118.24316232 D1=-163.58749756 D2=-22.60058852 D3=155.56208056 D4=22.60095947 D5=163.59077129 D6=-91.18445001 D7=-89.78488158 D8=67.31368482 D9=-54.02391014 D10=65.19020091 D11=-89.78483816 D12=41.43710693 D13=-177.57569258 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|21-Mar-2011|0||# opt=(ts ,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|H,0.0028789099,0.0219182515,-0.0059605062|C,0.001981 4318,0.015220094,1.0845402322|C,1.2441461026,0.112893263,1.7390444651| H,1.2898004816,-0.1623284383,2.7912445508|H,2.1398484792,-0.1806985432 ,1.1919595052|C,-1.1719754771,0.4327349618,1.7390287701|H,-2.113225033 3,0.3823206712,1.1919553396|H,-1.2876620918,0.1789228633,2.7912399114| H,-1.8111154885,2.6646482451,2.5069082442|C,-0.9153799388,2.3710509828 ,1.9598787742|H,-0.9609884799,2.646216808,0.9076640914|C,0.3267466322, 2.4687194697,2.61442697|C,1.5007397864,2.0511894551,1.959980822|H,0.32 58184457,2.4620258797,3.7049277341|H,1.6164847781,2.3050410951,0.90778 39723|H,2.4419568612,2.1016039285,2.5071099298||Version=IA32W-G03RevE. 01|State=1-A|HF=-234.556983|RMSD=4.353e-009|RMSF=2.315e-005|Thermal=0. |Dipole=-0.0000204,0.0000021,-0.0000003|PG=C01 [X(C6H10)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 26 minutes 49.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 18:59:44 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: G:/comp labs/Module 3/chairboat/Chair-higher.chk Charge = 0 Multiplicity = 1 H,0,0.0028789099,0.0219182515,-0.0059605062 C,0,0.0019814318,0.015220094,1.0845402322 C,0,1.2441461026,0.112893263,1.7390444651 H,0,1.2898004816,-0.1623284383,2.7912445508 H,0,2.1398484792,-0.1806985432,1.1919595052 C,0,-1.1719754771,0.4327349618,1.7390287701 H,0,-2.1132250333,0.3823206712,1.1919553396 H,0,-1.2876620918,0.1789228633,2.7912399114 H,0,-1.8111154885,2.6646482451,2.5069082442 C,0,-0.9153799388,2.3710509828,1.9598787742 H,0,-0.9609884799,2.646216808,0.9076640914 C,0,0.3267466322,2.4687194697,2.61442697 C,0,1.5007397864,2.0511894551,1.959980822 H,0,0.3258184457,2.4620258797,3.7049277341 H,0,1.6164847781,2.3050410951,0.9077839723 H,0,2.4419568612,2.1016039285,2.5071099298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(2,6) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(2,10) 2.6754 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.8073 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.6754 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.8073 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.6754 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.9676 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.3738 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4453 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.8073 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.3738 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.4453 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.4453 calculate D2E/DX2 analytically ! ! R20 R(6,10) 1.9677 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3739 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.6754 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.4453 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.3739 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.8073 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.4074 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.4074 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 117.6371 calculate D2E/DX2 analytically ! ! A2 A(1,2,6) 117.6378 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 119.9555 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 117.9674 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 118.2431 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 112.4971 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 118.2443 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 117.9679 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 112.4973 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 112.4973 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 118.2442 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 117.9679 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 119.9555 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 117.6378 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.6371 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 117.9675 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 118.2432 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 112.4971 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -163.5875 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -22.6006 calculate D2E/DX2 analytically ! ! D3 D(6,2,3,4) 41.4373 calculate D2E/DX2 analytically ! ! D4 D(6,2,3,5) -177.5758 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 22.601 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 163.5908 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,7) 177.576 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,8) -41.4342 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 177.5759 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 22.6008 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -41.4343 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 163.5907 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 41.4371 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -177.5757 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -163.5877 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -22.6005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002879 0.021918 -0.005961 2 6 0 0.001981 0.015220 1.084540 3 6 0 1.244146 0.112893 1.739044 4 1 0 1.289800 -0.162328 2.791245 5 1 0 2.139848 -0.180699 1.191960 6 6 0 -1.171975 0.432735 1.739029 7 1 0 -2.113225 0.382321 1.191955 8 1 0 -1.287662 0.178923 2.791240 9 1 0 -1.811115 2.664648 2.506908 10 6 0 -0.915380 2.371051 1.959879 11 1 0 -0.960988 2.646217 0.907664 12 6 0 0.326747 2.468719 2.614427 13 6 0 1.500740 2.051189 1.959981 14 1 0 0.325818 2.462026 3.704928 15 1 0 1.616485 2.305041 0.907784 16 1 0 2.441957 2.101604 2.507110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090522 0.000000 3 C 2.143377 1.407441 0.000000 4 H 3.084553 2.145423 1.088557 0.000000 5 H 2.458191 2.149511 1.089854 1.811251 0.000000 6 C 2.143371 1.407426 2.437200 2.742553 3.412296 7 H 2.458208 2.149511 3.412307 3.799336 4.290178 8 H 3.084555 2.145414 2.742540 2.599955 3.799323 9 H 4.072973 3.511399 4.054096 4.205749 5.043333 10 C 3.197835 2.675389 3.132347 3.460058 4.054078 11 H 2.941206 2.807266 3.459991 4.062247 4.205647 12 C 3.599744 2.909585 2.675413 2.807339 3.511434 13 C 3.197883 2.675415 1.967650 2.373848 2.445330 14 H 4.452989 3.599744 3.197882 2.941312 4.073046 15 H 2.941310 2.807338 2.373845 3.121227 2.556084 16 H 4.073048 3.511436 2.445331 2.556088 2.651376 6 7 8 9 10 6 C 0.000000 7 H 1.089854 0.000000 8 H 1.088555 1.811253 0.000000 9 H 2.445317 2.651300 2.556106 0.000000 10 C 1.967660 2.445320 2.373854 1.089854 0.000000 11 H 2.373854 2.556110 3.121236 1.811253 1.088555 12 C 2.675392 3.511402 2.807267 2.149512 1.407427 13 C 3.132351 4.054100 3.459994 3.412308 2.437200 14 H 3.197838 4.072976 2.941208 2.458209 2.143373 15 H 3.460059 4.205751 4.062247 3.799337 2.742554 16 H 4.054082 5.043337 4.205650 4.290180 3.412297 11 12 13 14 15 11 H 0.000000 12 C 2.145415 0.000000 13 C 2.742542 1.407441 0.000000 14 H 3.084555 1.090522 2.143377 0.000000 15 H 2.599956 2.145424 1.088557 3.084555 0.000000 16 H 3.799325 2.149513 1.089854 2.458193 1.811252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.823272 0.000035 -1.277870 2 6 0 1.431331 0.000037 -0.260217 3 6 0 0.950383 1.218638 0.254166 4 1 0 0.814555 1.300037 1.331144 5 1 0 1.311664 2.145124 -0.191795 6 6 0 0.950464 -1.218562 0.254209 7 1 0 1.311794 -2.145054 -0.191699 8 1 0 0.814589 -1.299918 1.331183 9 1 0 -1.311639 -2.145147 0.191699 10 6 0 -0.950377 -1.218627 -0.254210 11 1 0 -0.814497 -1.299974 -1.331183 12 6 0 -1.431331 -0.000063 0.260217 13 6 0 -0.950471 1.218573 -0.254166 14 1 0 -1.823273 -0.000093 1.277871 15 1 0 -0.814645 1.299982 -1.331143 16 1 0 -1.311817 2.145033 0.191796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150275 4.0707409 2.4592677 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6300236443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: G:/comp labs/Module 3/chairboat/Chair-higher.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573370. SCF Done: E(RB+HF-LYP) = -234.556982984 A.U. after 1 cycles Convg = 0.5614D-09 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459386. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80657 -0.74818 -0.69942 -0.62960 Alpha occ. eigenvalues -- -0.55616 -0.54153 -0.46975 -0.44894 -0.43223 Alpha occ. eigenvalues -- -0.40025 -0.37179 -0.36425 -0.35736 -0.34739 Alpha occ. eigenvalues -- -0.33446 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01119 0.06352 0.10944 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14650 0.15202 0.15431 0.18925 0.19152 Alpha virt. eigenvalues -- 0.19794 0.19915 0.22336 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35234 0.35283 0.50257 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52408 0.57505 0.57620 0.60944 0.62538 Alpha virt. eigenvalues -- 0.63434 0.64913 0.66894 0.74332 0.74752 Alpha virt. eigenvalues -- 0.79552 0.80641 0.81033 0.83899 0.85958 Alpha virt. eigenvalues -- 0.86128 0.87830 0.90600 0.93797 0.94170 Alpha virt. eigenvalues -- 0.94233 0.96056 0.97656 1.04812 1.16495 Alpha virt. eigenvalues -- 1.18003 1.22303 1.24478 1.37533 1.39595 Alpha virt. eigenvalues -- 1.40547 1.52925 1.56363 1.58489 1.71499 Alpha virt. eigenvalues -- 1.73403 1.74581 1.80038 1.80925 1.89209 Alpha virt. eigenvalues -- 1.95323 2.01561 2.04011 2.08518 2.08591 Alpha virt. eigenvalues -- 2.09182 2.24241 2.24534 2.26416 2.27468 Alpha virt. eigenvalues -- 2.28710 2.29600 2.30997 2.47310 2.51657 Alpha virt. eigenvalues -- 2.58639 2.59406 2.76197 2.79162 2.81331 Alpha virt. eigenvalues -- 2.84724 4.14472 4.25300 4.26656 4.42182 Alpha virt. eigenvalues -- 4.42274 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616932 0.377863 -0.053274 0.005620 -0.007274 -0.053273 2 C 0.377863 4.831537 0.552892 -0.033092 -0.028103 0.552906 3 C -0.053274 0.552892 5.092053 0.375403 0.359564 -0.047624 4 H 0.005620 -0.033092 0.375403 0.575611 -0.041725 -0.008053 5 H -0.007274 -0.028103 0.359564 -0.041725 0.577381 0.005481 6 C -0.053273 0.552906 -0.047624 -0.008053 0.005481 5.092054 7 H -0.007274 -0.028103 0.005481 -0.000122 -0.000204 0.359564 8 H 0.005620 -0.033093 -0.008053 0.004808 -0.000122 0.375404 9 H -0.000048 0.002172 0.000565 -0.000044 -0.000002 -0.009388 10 C -0.001120 -0.040062 -0.021663 -0.000150 0.000565 0.148772 11 H 0.001523 -0.007661 -0.000150 0.000066 -0.000044 -0.023400 12 C -0.000547 -0.055273 -0.040061 -0.007660 0.002172 -0.040061 13 C -0.001119 -0.040061 0.148788 -0.023401 -0.009389 -0.021662 14 H 0.000027 -0.000547 -0.001119 0.001522 -0.000048 -0.001120 15 H 0.001522 -0.007660 -0.023401 0.002410 -0.002090 -0.000150 16 H -0.000048 0.002172 -0.009388 -0.002090 -0.000788 0.000565 7 8 9 10 11 12 1 H -0.007274 0.005620 -0.000048 -0.001120 0.001523 -0.000547 2 C -0.028103 -0.033093 0.002172 -0.040062 -0.007661 -0.055273 3 C 0.005481 -0.008053 0.000565 -0.021663 -0.000150 -0.040061 4 H -0.000122 0.004808 -0.000044 -0.000150 0.000066 -0.007660 5 H -0.000204 -0.000122 -0.000002 0.000565 -0.000044 0.002172 6 C 0.359564 0.375404 -0.009388 0.148772 -0.023400 -0.040061 7 H 0.577379 -0.041726 -0.000788 -0.009388 -0.002090 0.002172 8 H -0.041726 0.575610 -0.002090 -0.023400 0.002410 -0.007661 9 H -0.000788 -0.002090 0.577380 0.359564 -0.041726 -0.028103 10 C -0.009388 -0.023400 0.359564 5.092055 0.375404 0.552906 11 H -0.002090 0.002410 -0.041726 0.375404 0.575610 -0.033093 12 C 0.002172 -0.007661 -0.028103 0.552906 -0.033093 4.831537 13 C 0.000565 -0.000150 0.005481 -0.047624 -0.008053 0.552892 14 H -0.000048 0.001523 -0.007274 -0.053273 0.005620 0.377863 15 H -0.000044 0.000066 -0.000122 -0.008053 0.004808 -0.033092 16 H -0.000002 -0.000044 -0.000204 0.005481 -0.000122 -0.028103 13 14 15 16 1 H -0.001119 0.000027 0.001522 -0.000048 2 C -0.040061 -0.000547 -0.007660 0.002172 3 C 0.148788 -0.001119 -0.023401 -0.009388 4 H -0.023401 0.001522 0.002410 -0.002090 5 H -0.009389 -0.000048 -0.002090 -0.000788 6 C -0.021662 -0.001120 -0.000150 0.000565 7 H 0.000565 -0.000048 -0.000044 -0.000002 8 H -0.000150 0.001523 0.000066 -0.000044 9 H 0.005481 -0.007274 -0.000122 -0.000204 10 C -0.047624 -0.053273 -0.008053 0.005481 11 H -0.008053 0.005620 0.004808 -0.000122 12 C 0.552892 0.377863 -0.033092 -0.028103 13 C 5.092052 -0.053273 0.375403 0.359564 14 H -0.053273 0.616932 0.005620 -0.007274 15 H 0.375403 0.005620 0.575610 -0.041725 16 H 0.359564 -0.007274 -0.041725 0.577381 Mulliken atomic charges: 1 1 H 0.114870 2 C -0.045889 3 C -0.330014 4 H 0.150897 5 H 0.144625 6 C -0.330013 7 H 0.144627 8 H 0.150897 9 H 0.144627 10 C -0.330014 11 H 0.150897 12 C -0.045889 13 C -0.330014 14 H 0.114870 15 H 0.150897 16 H 0.144625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.068982 3 C -0.034492 4 H 0.000000 5 H 0.000000 6 C -0.034489 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.034490 11 H 0.000000 12 C 0.068981 13 C -0.034492 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.009230 2 C -0.199691 3 C 0.126311 4 H -0.029304 5 H -0.001780 6 C 0.126311 7 H -0.001774 8 H -0.029302 9 H -0.001774 10 C 0.126310 11 H -0.029302 12 C -0.199692 13 C 0.126312 14 H 0.009230 15 H -0.029303 16 H -0.001780 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.190462 3 C 0.095227 4 H 0.000000 5 H 0.000000 6 C 0.095234 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.095234 11 H 0.000000 12 C -0.190462 13 C 0.095228 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3945 YY= -35.5147 ZZ= -36.3834 XY= -0.0003 XZ= -1.6694 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2970 YY= 2.5829 ZZ= 1.7141 XY= -0.0003 XZ= -1.6694 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0177 YYYY= -319.8196 ZZZZ= -91.2918 XXXY= -0.0017 XXXZ= -10.2047 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= -1.4097 ZZZY= -0.0001 XXYY= -111.4059 XXZZ= -73.1094 YYZZ= -70.6201 XXYZ= -0.0001 YYXZ= -3.3148 ZZXY= 0.0000 N-N= 2.306300236443D+02 E-N=-1.003396032986D+03 KE= 2.321965347021D+02 Exact polarizability: 72.858 0.000 75.895 -6.014 0.000 53.231 Approx polarizability: 136.575 0.001 119.562 -14.506 -0.001 78.975 Full mass-weighted force constant matrix: Low frequencies --- -565.5337 -0.0006 0.0006 0.0007 20.5460 27.0454 Low frequencies --- 39.4354 194.3113 267.8885 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5369670 1.9478151 0.4000700 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5337 194.3113 267.8542 Red. masses -- 10.4759 2.1446 7.9645 Frc consts -- 1.9740 0.0477 0.3367 IR Inten -- 0.0812 0.8680 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 2 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 10 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 11 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 16 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 4 5 6 A A A Frequencies -- 375.4918 387.7047 439.2412 Red. masses -- 1.9545 4.2983 1.7814 Frc consts -- 0.1624 0.3807 0.2025 IR Inten -- 3.3033 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 2 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 10 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 11 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 16 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 7 8 9 A A A Frequencies -- 486.8356 518.2769 780.1655 Red. masses -- 1.5356 2.7512 1.3929 Frc consts -- 0.2144 0.4354 0.4995 IR Inten -- 1.2435 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 10 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 11 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 15 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 16 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 10 11 12 A A A Frequencies -- 791.4025 828.3780 882.6519 Red. masses -- 1.7478 1.1727 1.1204 Frc consts -- 0.6450 0.4741 0.5143 IR Inten -- 168.2427 0.0000 30.2891 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 0.16 0.00 2 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 4 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 5 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 6 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 9 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 10 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 11 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 12 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 14 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 0.16 0.00 15 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 16 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.4681 988.8241 989.9132 Red. masses -- 1.2570 1.6852 1.1775 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1039 0.0000 18.9191 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 5 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 7 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 9 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 10 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 11 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 17 18 A A A Frequencies -- 1002.0540 1036.7815 1053.3523 Red. masses -- 1.0374 1.6527 1.2826 Frc consts -- 0.6137 1.0467 0.8385 IR Inten -- 0.0000 0.2434 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 4 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 5 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 6 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 7 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 9 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 10 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 11 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 16 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1055.8663 1127.0197 1127.3977 Red. masses -- 1.0489 1.2298 1.2091 Frc consts -- 0.6889 0.9204 0.9055 IR Inten -- 1.4576 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 4 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 5 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 6 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 7 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 8 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 9 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 10 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 11 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 15 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 16 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.6998 1260.1036 1271.6787 Red. masses -- 1.3815 1.4093 1.8645 Frc consts -- 1.0966 1.3185 1.7765 IR Inten -- 0.5101 1.4973 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 5 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 6 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 10 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 11 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 16 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1867 1301.6907 1439.6012 Red. masses -- 1.2884 2.0181 1.4083 Frc consts -- 1.2773 2.0147 1.7197 IR Inten -- 0.0000 1.7134 0.5832 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 10 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 11 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 16 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5727 1549.4880 1550.4905 Red. masses -- 1.2268 1.2603 1.2373 Frc consts -- 1.5674 1.7829 1.7525 IR Inten -- 0.0000 7.2963 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 4 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 5 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 6 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 8 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 9 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 10 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 11 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 15 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 16 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.1160 1609.6831 3128.1477 Red. masses -- 1.6170 2.9444 1.0584 Frc consts -- 2.3070 4.4950 6.1018 IR Inten -- 0.0019 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 2 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 4 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 5 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 6 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 7 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 9 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 10 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 11 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 16 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 34 35 36 A A A Frequencies -- 3129.1651 3132.3521 3132.8544 Red. masses -- 1.0586 1.0573 1.0603 Frc consts -- 6.1071 6.1122 6.1312 IR Inten -- 25.2730 52.8208 0.0015 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 2 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 4 1 0.05 -0.01 -0.29 -0.05 0.02 0.35 -0.04 0.01 0.28 5 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 6 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 -0.12 0.31 0.16 -0.11 0.29 0.15 0.11 -0.30 -0.15 8 1 0.05 0.01 -0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 9 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 -0.11 -0.30 0.15 10 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 11 1 0.05 -0.01 -0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 12 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 15 1 0.05 0.01 -0.29 0.05 0.02 -0.35 0.04 0.01 -0.28 16 1 -0.12 0.31 0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 37 38 39 A A A Frequencies -- 3143.8527 3145.1431 3196.6992 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3387 6.3292 6.7123 IR Inten -- 21.8406 0.0000 11.1636 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 5 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 9 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 10 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 11 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 16 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3200.0099 3200.8300 3203.0506 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7233 6.7241 6.7221 IR Inten -- 0.0000 0.0001 62.0088 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.05 0.03 0.34 0.05 -0.03 -0.36 0.05 -0.03 -0.35 5 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 6 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 8 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 9 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 10 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 11 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.05 0.03 -0.34 0.05 0.03 -0.36 0.05 0.03 -0.35 16 1 0.11 -0.30 -0.14 0.11 -0.30 -0.14 0.11 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 399.71876 443.34465 733.85309 X 0.99990 -0.00003 -0.01409 Y 0.00003 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19536 0.11803 Rotational constants (GHZ): 4.51503 4.07074 2.45927 1 imaginary frequencies ignored. Zero-point vibrational energy 372968.2 (Joules/Mol) 89.14153 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.57 385.38 540.25 557.82 631.97 (Kelvin) 700.45 745.68 1122.48 1138.65 1191.85 1269.94 1353.12 1422.70 1424.26 1441.73 1491.70 1515.54 1519.15 1621.53 1622.07 1669.99 1813.01 1829.66 1866.36 1872.84 2071.26 2118.70 2229.36 2230.81 2238.90 2315.97 4500.70 4502.17 4506.75 4507.47 4523.30 4525.15 4599.33 4604.09 4605.27 4608.47 Zero-point correction= 0.142056 (Hartree/Particle) Thermal correction to Energy= 0.147978 Thermal correction to Enthalpy= 0.148922 Thermal correction to Gibbs Free Energy= 0.113170 Sum of electronic and zero-point Energies= -234.414927 Sum of electronic and thermal Energies= -234.409005 Sum of electronic and thermal Enthalpies= -234.408061 Sum of electronic and thermal Free Energies= -234.443813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.857 23.282 75.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.080 17.320 9.750 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882206D-52 -52.054430 -119.859755 Total V=0 0.193503D+14 13.286688 30.593730 Vib (Bot) 0.233816D-64 -64.631126 -148.818668 Vib (Bot) 1 0.102837D+01 0.012148 0.027972 Vib (Bot) 2 0.722304D+00 -0.141280 -0.325309 Vib (Bot) 3 0.483029D+00 -0.316027 -0.727679 Vib (Bot) 4 0.463821D+00 -0.333650 -0.768257 Vib (Bot) 5 0.393805D+00 -0.404718 -0.931899 Vib (Bot) 6 0.341518D+00 -0.466586 -1.074354 Vib (Bot) 7 0.311935D+00 -0.505936 -1.164960 Vib (V=0) 0.512852D+01 0.709992 1.634817 Vib (V=0) 1 0.164348D+01 0.215764 0.496814 Vib (V=0) 2 0.137848D+01 0.139400 0.320980 Vib (V=0) 3 0.119521D+01 0.077444 0.178322 Vib (V=0) 4 0.118200D+01 0.072619 0.167211 Vib (V=0) 5 0.113646D+01 0.055555 0.127919 Vib (V=0) 6 0.110550D+01 0.043560 0.100301 Vib (V=0) 7 0.108932D+01 0.037157 0.085558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129092D+06 5.110899 11.768280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001501 0.000015662 -0.000001510 2 6 0.000001591 -0.000032999 -0.000056285 3 6 0.000050559 0.000000336 -0.000018309 4 1 0.000002228 0.000013785 0.000019167 5 1 0.000021102 -0.000001607 0.000001648 6 6 -0.000054635 0.000012326 -0.000019132 7 1 -0.000020091 0.000003102 0.000001230 8 1 0.000001160 0.000013536 0.000019993 9 1 -0.000019882 0.000002319 -0.000001419 10 6 -0.000055890 0.000002716 0.000019821 11 1 -0.000002367 -0.000013439 -0.000020013 12 6 0.000010046 0.000031348 0.000055585 13 6 0.000048105 -0.000014054 0.000018767 14 1 -0.000002662 -0.000015537 0.000001447 15 1 -0.000001369 -0.000013580 -0.000019230 16 1 0.000020603 -0.000003912 -0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056285 RMS 0.000023146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064328 RMS 0.000019994 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02203 0.00415 0.00891 0.01158 0.01173 Eigenvalues --- 0.01333 0.01698 0.01967 0.02483 0.02733 Eigenvalues --- 0.02878 0.03145 0.03437 0.04107 0.04367 Eigenvalues --- 0.04667 0.06577 0.09542 0.10463 0.10586 Eigenvalues --- 0.10762 0.10956 0.11255 0.11821 0.13683 Eigenvalues --- 0.13875 0.15698 0.18877 0.29566 0.31403 Eigenvalues --- 0.31938 0.32349 0.32535 0.33886 0.34620 Eigenvalues --- 0.35058 0.35177 0.35961 0.36135 0.42377 Eigenvalues --- 0.43291 0.455971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.09792 0.09791 -0.15311 0.03269 R6 R7 R8 R9 R10 1 0.15311 -0.03269 -0.01020 -0.01193 0.15310 R11 R12 R13 R14 R15 1 0.38373 0.12572 0.23385 -0.03269 0.12572 R16 R17 R18 R19 R20 1 0.23385 0.01193 0.01020 -0.23384 -0.38373 R21 R22 R23 R24 R25 1 -0.12573 -0.15311 -0.23384 -0.12573 0.03268 R26 R27 R28 R29 R30 1 0.01193 0.01020 0.09791 -0.09792 0.00000 R31 R32 A1 A2 A3 1 -0.01020 -0.01193 0.01180 -0.01180 0.00000 A4 A5 A6 A7 A8 1 0.06275 0.06057 0.03329 -0.06057 -0.06274 A9 A10 A11 A12 A13 1 -0.03329 -0.03329 -0.06057 -0.06274 0.00000 A14 A15 A16 A17 A18 1 -0.01180 0.01180 0.06275 0.06057 0.03329 D1 D2 D3 D4 D5 1 -0.11151 0.13721 -0.10862 0.14010 0.13723 D6 D7 D8 D9 D10 1 -0.11150 0.14011 -0.10862 0.14011 0.13722 D11 D12 D13 D14 D15 1 -0.10862 -0.11150 -0.10862 0.14010 -0.11151 D16 1 0.13721 Angle between quadratic step and forces= 63.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017119 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R2 2.65968 0.00006 0.00000 0.00015 0.00015 2.65983 R3 2.65965 0.00006 0.00000 0.00018 0.00018 2.65983 R4 5.05575 0.00002 0.00000 0.00015 0.00015 5.05590 R5 5.30496 0.00001 0.00000 -0.00029 -0.00029 5.30467 R6 5.05580 0.00002 0.00000 0.00010 0.00010 5.05590 R7 5.30510 0.00000 0.00000 -0.00043 -0.00043 5.30467 R8 2.05707 0.00002 0.00000 0.00005 0.00005 2.05712 R9 2.05952 0.00002 0.00000 0.00004 0.00004 2.05956 R10 5.05580 0.00002 0.00000 0.00010 0.00010 5.05590 R11 3.71832 -0.00002 0.00000 -0.00009 -0.00009 3.71823 R12 4.48592 -0.00001 0.00000 -0.00039 -0.00039 4.48552 R13 4.62101 -0.00001 0.00000 -0.00007 -0.00007 4.62093 R14 5.30510 0.00000 0.00000 -0.00043 -0.00043 5.30467 R15 4.48592 -0.00001 0.00000 -0.00040 -0.00040 4.48552 R16 4.62100 -0.00001 0.00000 -0.00007 -0.00007 4.62093 R17 2.05953 0.00002 0.00000 0.00004 0.00004 2.05956 R18 2.05707 0.00002 0.00000 0.00005 0.00005 2.05712 R19 4.62098 0.00000 0.00000 -0.00005 -0.00005 4.62093 R20 3.71834 -0.00002 0.00000 -0.00010 -0.00010 3.71823 R21 4.48593 -0.00001 0.00000 -0.00041 -0.00041 4.48552 R22 5.05576 0.00002 0.00000 0.00014 0.00014 5.05590 R23 4.62098 0.00000 0.00000 -0.00005 -0.00005 4.62093 R24 4.48593 -0.00001 0.00000 -0.00041 -0.00041 4.48552 R25 5.30497 0.00001 0.00000 -0.00029 -0.00029 5.30467 R26 2.05953 0.00002 0.00000 0.00003 0.00003 2.05956 R27 2.05707 0.00002 0.00000 0.00005 0.00005 2.05712 R28 2.65965 0.00006 0.00000 0.00017 0.00017 2.65983 R29 2.65968 0.00006 0.00000 0.00015 0.00015 2.65983 R30 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R31 2.05707 0.00002 0.00000 0.00005 0.00005 2.05712 R32 2.05953 0.00002 0.00000 0.00004 0.00004 2.05956 A1 2.05315 0.00000 0.00000 -0.00001 -0.00001 2.05314 A2 2.05317 -0.00001 0.00000 -0.00003 -0.00003 2.05314 A3 2.09362 0.00001 0.00000 -0.00006 -0.00006 2.09356 A4 2.05892 0.00000 0.00000 -0.00004 -0.00004 2.05888 A5 2.06373 0.00002 0.00000 0.00017 0.00017 2.06390 A6 1.96344 -0.00001 0.00000 -0.00002 -0.00002 1.96342 A7 2.06375 0.00002 0.00000 0.00015 0.00015 2.06390 A8 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A9 1.96345 -0.00001 0.00000 -0.00003 -0.00003 1.96342 A10 1.96345 -0.00001 0.00000 -0.00003 -0.00003 1.96342 A11 2.06375 0.00002 0.00000 0.00015 0.00015 2.06390 A12 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A13 2.09362 0.00001 0.00000 -0.00006 -0.00006 2.09356 A14 2.05317 -0.00001 0.00000 -0.00003 -0.00003 2.05314 A15 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05314 A16 2.05892 0.00000 0.00000 -0.00004 -0.00004 2.05888 A17 2.06373 0.00002 0.00000 0.00017 0.00017 2.06390 A18 1.96345 -0.00001 0.00000 -0.00002 -0.00002 1.96342 D1 -2.85514 -0.00001 0.00000 -0.00045 -0.00045 -2.85559 D2 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39475 D3 0.72322 -0.00002 0.00000 -0.00020 -0.00020 0.72302 D4 -3.09928 -0.00001 0.00000 -0.00005 -0.00005 -3.09933 D5 0.39446 0.00000 0.00000 0.00029 0.00029 0.39476 D6 2.85520 0.00001 0.00000 0.00039 0.00039 2.85559 D7 3.09929 0.00001 0.00000 0.00005 0.00005 3.09933 D8 -0.72316 0.00002 0.00000 0.00015 0.00015 -0.72302 D9 3.09928 0.00001 0.00000 0.00005 0.00005 3.09933 D10 0.39446 0.00000 0.00000 0.00029 0.00029 0.39475 D11 -0.72316 0.00002 0.00000 0.00015 0.00015 -0.72302 D12 2.85520 0.00001 0.00000 0.00040 0.00040 2.85559 D13 0.72321 -0.00002 0.00000 -0.00020 -0.00020 0.72302 D14 -3.09928 -0.00001 0.00000 -0.00005 -0.00005 -3.09933 D15 -2.85514 -0.00001 0.00000 -0.00045 -0.00045 -2.85559 D16 -0.39445 0.00000 0.00000 -0.00030 -0.00030 -0.39476 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-6.044503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4074 -DE/DX = 0.0001 ! ! R3 R(2,6) 1.4074 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.6754 -DE/DX = 0.0 ! ! R5 R(2,11) 2.8073 -DE/DX = 0.0 ! ! R6 R(2,13) 2.6754 -DE/DX = 0.0 ! ! R7 R(2,15) 2.8073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,12) 2.6754 -DE/DX = 0.0 ! ! R11 R(3,13) 1.9676 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3738 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4453 -DE/DX = 0.0 ! ! R14 R(4,12) 2.8073 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3738 -DE/DX = 0.0 ! ! R16 R(5,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4453 -DE/DX = 0.0 ! ! R20 R(6,10) 1.9677 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3739 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6754 -DE/DX = 0.0 ! ! R23 R(7,10) 2.4453 -DE/DX = 0.0 ! ! R24 R(8,10) 2.3739 -DE/DX = 0.0 ! ! R25 R(8,12) 2.8073 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R28 R(10,12) 1.4074 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R30 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.6371 -DE/DX = 0.0 ! ! A2 A(1,2,6) 117.6378 -DE/DX = 0.0 ! ! A3 A(3,2,6) 119.9555 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.9674 -DE/DX = 0.0 ! ! A5 A(2,3,5) 118.2431 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.4971 -DE/DX = 0.0 ! ! A7 A(2,6,7) 118.2443 -DE/DX = 0.0 ! ! A8 A(2,6,8) 117.9679 -DE/DX = 0.0 ! ! A9 A(7,6,8) 112.4973 -DE/DX = 0.0 ! ! A10 A(9,10,11) 112.4973 -DE/DX = 0.0 ! ! A11 A(9,10,12) 118.2442 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.9679 -DE/DX = 0.0 ! ! A13 A(10,12,13) 119.9555 -DE/DX = 0.0 ! ! A14 A(10,12,14) 117.6378 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6371 -DE/DX = 0.0 ! ! A16 A(12,13,15) 117.9675 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.2432 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -163.5875 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -22.6006 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 41.4373 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.5758 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 22.601 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 163.5908 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.576 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -41.4342 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.5759 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 22.6008 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -41.4343 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 163.5907 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 41.4371 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.5757 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -163.5877 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 23 minutes 28.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 19:23:14 2011.