Entering Link 1 = C:\G03W\l1.exe PID= 396. 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 20-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\CONFORMERS\Anti_1_DFT_OPTFREQ_kga08.chk -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,26=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; 1/14=-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; 1/14=-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; ------------------------ Anti_1_DFT_OPTFREQ_kga08 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9296 -0.34666 -0.08825 C -2.8213 0.61747 -0.00243 C -0.55814 -0.30844 0.53965 C 0.55828 -0.30943 -0.53946 C 1.9297 -0.34667 0.08857 C 2.82107 0.61769 0.00195 H -2.1567 -1.23471 -0.65376 H -3.78005 0.54678 -0.4799 H -2.63024 1.51794 0.55202 H -0.45126 0.57592 1.15665 H -0.42578 -1.1763 1.18043 H 0.42585 -1.17843 -1.17867 H 0.45148 0.57383 -1.15805 H 2.15707 -1.23415 0.65485 H 3.77977 0.5478 0.47966 H 2.62979 1.51755 -0.55341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.5088 estimate D2E/DX2 ! ! R3 R(1,7) 1.077 estimate D2E/DX2 ! ! R4 R(2,8) 1.0734 estimate D2E/DX2 ! ! R5 R(2,9) 1.0746 estimate D2E/DX2 ! ! R6 R(3,4) 1.5527 estimate D2E/DX2 ! ! R7 R(3,10) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.0869 estimate D2E/DX2 ! ! R9 R(4,5) 1.5088 estimate D2E/DX2 ! ! R10 R(4,12) 1.0869 estimate D2E/DX2 ! ! R11 R(4,13) 1.0836 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.077 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.7612 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6967 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.5342 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8656 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.807 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.3273 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.3653 estimate D2E/DX2 ! ! A8 A(1,3,10) 110.3213 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.6217 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.9853 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.7635 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.6958 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3626 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.762 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.9869 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.622 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.3229 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.6966 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7599 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5351 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.697 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8657 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8067 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3274 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.1351 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -1.0318 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.2062 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.9607 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -115.1579 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 5.9995 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 124.4337 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 63.811 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -175.0316 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -56.5974 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -176.9228 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -56.0128 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 61.1412 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 61.1425 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -177.9475 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -60.7935 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -56.0105 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 64.8995 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -177.9465 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -115.102 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 63.8678 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 124.493 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -56.5372 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 6.0567 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -174.9735 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.1261 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -1.0397 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.1962 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9696 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929595 -0.346659 -0.088250 2 6 0 -2.821295 0.617468 -0.002427 3 6 0 -0.558144 -0.308436 0.539650 4 6 0 0.558279 -0.309431 -0.539463 5 6 0 1.929695 -0.346667 0.088567 6 6 0 2.821073 0.617687 0.001951 7 1 0 -2.156701 -1.234714 -0.653756 8 1 0 -3.780054 0.546775 -0.479901 9 1 0 -2.630242 1.517938 0.552021 10 1 0 -0.451259 0.575922 1.156652 11 1 0 -0.425782 -1.176296 1.180426 12 1 0 0.425847 -1.178428 -1.178669 13 1 0 0.451478 0.573832 -1.158050 14 1 0 2.157067 -1.234154 0.654852 15 1 0 3.779773 0.547802 0.479663 16 1 0 2.629792 1.517550 -0.553406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 C 1.508840 2.504595 0.000000 4 C 2.528734 3.545288 1.552703 0.000000 5 C 3.863338 4.848685 2.528691 1.508837 0.000000 6 C 4.848396 5.642370 3.544846 2.504579 1.316068 7 H 1.077040 2.072798 2.199453 2.870597 4.247152 8 H 2.091844 1.073405 3.485911 4.422417 5.807119 9 H 2.092266 1.074598 2.762134 3.833703 4.948188 10 H 2.141591 2.638610 1.083607 2.163290 2.767836 11 H 2.135249 3.217952 1.086874 2.162834 2.725566 12 H 2.725612 3.892649 2.162809 1.086866 2.135245 13 H 2.767903 3.471082 2.163312 1.083610 2.141611 14 H 4.247429 5.352066 2.870992 2.199460 1.077038 15 H 5.806847 6.619015 4.422021 3.485899 2.091846 16 H 4.947692 5.552304 3.833006 2.762104 2.092264 6 7 8 9 10 6 C 0.000000 7 H 5.351596 0.000000 8 H 6.619070 2.416444 0.000000 9 H 5.552465 3.042241 1.824853 0.000000 10 H 3.470337 3.076445 3.709452 2.449682 0.000000 11 H 3.892203 2.522641 4.120291 3.537433 1.752564 12 H 3.218229 2.635954 4.599370 4.427794 3.049719 13 H 2.638656 3.213681 4.285613 3.648654 2.484509 14 H 2.072800 4.507887 6.301490 5.522944 3.214272 15 H 1.073405 6.301089 7.620482 6.483417 4.284943 16 H 1.074599 5.522277 6.483358 5.374935 3.647443 11 12 13 14 15 11 H 0.000000 12 H 2.508108 0.000000 13 H 3.049755 1.752569 0.000000 14 H 2.636415 2.522306 3.076436 0.000000 15 H 4.598943 4.120528 3.709492 2.416451 0.000000 16 H 4.427134 3.537884 2.449745 3.042241 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929595 -0.346659 -0.088250 2 6 0 -2.821295 0.617468 -0.002427 3 6 0 -0.558144 -0.308436 0.539650 4 6 0 0.558279 -0.309431 -0.539463 5 6 0 1.929695 -0.346667 0.088567 6 6 0 2.821073 0.617687 0.001951 7 1 0 -2.156701 -1.234714 -0.653756 8 1 0 -3.780054 0.546775 -0.479901 9 1 0 -2.630242 1.517938 0.552021 10 1 0 -0.451259 0.575922 1.156652 11 1 0 -0.425782 -1.176296 1.180426 12 1 0 0.425847 -1.178428 -1.178669 13 1 0 0.451478 0.573832 -1.158050 14 1 0 2.157067 -1.234154 0.654852 15 1 0 3.779773 0.547802 0.479663 16 1 0 2.629792 1.517550 -0.553406 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112602 1.4220918 1.3775544 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 213.2943436092 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= 20574866. 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) = -234.609624715 A.U. after 13 cycles Convg = 0.5636D-08 -V/T = 2.0091 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 -- -10.18349 -10.18331 -10.18221 -10.18221 -10.17002 Alpha occ. eigenvalues -- -10.17002 -0.81009 -0.77110 -0.71184 -0.63123 Alpha occ. eigenvalues -- -0.55631 -0.55208 -0.47902 -0.45849 -0.42940 Alpha occ. eigenvalues -- -0.42895 -0.39027 -0.36735 -0.35983 -0.34211 Alpha occ. eigenvalues -- -0.32620 -0.26250 -0.24661 Alpha virt. eigenvalues -- 0.02369 0.03337 0.10820 0.12827 0.13291 Alpha virt. eigenvalues -- 0.13552 0.15747 0.17736 0.18478 0.18775 Alpha virt. eigenvalues -- 0.20222 0.20822 0.24218 0.29815 0.31305 Alpha virt. eigenvalues -- 0.37569 0.38434 0.49676 0.49833 0.52805 Alpha virt. eigenvalues -- 0.53597 0.54759 0.58156 0.60569 0.60894 Alpha virt. eigenvalues -- 0.65546 0.67536 0.68169 0.69679 0.70086 Alpha virt. eigenvalues -- 0.71822 0.75197 0.83732 0.85547 0.86368 Alpha virt. eigenvalues -- 0.87381 0.89741 0.91389 0.91707 0.94662 Alpha virt. eigenvalues -- 0.95496 0.95771 0.97609 0.99517 1.12942 Alpha virt. eigenvalues -- 1.14852 1.22217 1.24706 1.28751 1.36341 Alpha virt. eigenvalues -- 1.44233 1.49034 1.51619 1.53310 1.61914 Alpha virt. eigenvalues -- 1.68795 1.70908 1.80804 1.84765 1.87853 Alpha virt. eigenvalues -- 1.93886 1.94152 1.99590 2.00528 2.06594 Alpha virt. eigenvalues -- 2.07552 2.15965 2.20106 2.25808 2.26965 Alpha virt. eigenvalues -- 2.35805 2.37517 2.45586 2.46322 2.52437 Alpha virt. eigenvalues -- 2.61377 2.63983 2.76578 2.82420 2.88654 Alpha virt. eigenvalues -- 2.94212 4.11626 4.14654 4.18994 4.33660 Alpha virt. eigenvalues -- 4.39740 4.51735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760019 0.698331 0.386844 -0.042856 0.004430 0.000010 2 C 0.698331 4.990774 -0.033046 -0.002216 0.000009 0.000002 3 C 0.386844 -0.033046 5.054283 0.354269 -0.042869 -0.002226 4 C -0.042856 -0.002216 0.354269 5.054275 0.386851 -0.033055 5 C 0.004430 0.000009 -0.042869 0.386851 4.760029 0.698338 6 C 0.000010 0.000002 -0.002226 -0.033055 0.698338 4.990754 7 H 0.367919 -0.048667 -0.057448 -0.001818 -0.000044 -0.000001 8 H -0.025261 0.367076 0.005381 -0.000112 0.000002 0.000000 9 H -0.035299 0.370552 -0.013384 0.000209 -0.000013 -0.000002 10 H -0.036416 -0.006827 0.368010 -0.036749 0.000636 0.001838 11 H -0.032906 0.001336 0.366951 -0.045169 -0.002545 0.000121 12 H -0.002548 0.000121 -0.045168 0.366948 -0.032898 0.001345 13 H 0.000636 0.001833 -0.036745 0.368015 -0.036413 -0.006829 14 H -0.000044 -0.000001 -0.001814 -0.057437 0.367922 -0.048667 15 H 0.000002 0.000000 -0.000112 0.005381 -0.025263 0.367078 16 H -0.000013 -0.000002 0.000209 -0.013383 -0.035303 0.370555 7 8 9 10 11 12 1 C 0.367919 -0.025261 -0.035299 -0.036416 -0.032906 -0.002548 2 C -0.048667 0.367076 0.370552 -0.006827 0.001336 0.000121 3 C -0.057448 0.005381 -0.013384 0.368010 0.366951 -0.045168 4 C -0.001818 -0.000112 0.000209 -0.036749 -0.045169 0.366948 5 C -0.000044 0.000002 -0.000013 0.000636 -0.002545 -0.032898 6 C -0.000001 0.000000 -0.000002 0.001838 0.000121 0.001345 7 H 0.611843 -0.009083 0.006665 0.005407 -0.002200 0.004258 8 H -0.009083 0.570706 -0.045690 0.000055 -0.000232 0.000006 9 H 0.006665 -0.045690 0.574623 0.007001 0.000189 0.000025 10 H 0.005407 0.000055 0.007001 0.584688 -0.035592 0.005925 11 H -0.002200 -0.000232 0.000189 -0.035592 0.601653 -0.004250 12 H 0.004258 0.000006 0.000025 0.005925 -0.004250 0.601666 13 H -0.000174 -0.000059 0.000107 -0.005130 0.005925 -0.035596 14 H 0.000005 0.000000 0.000000 -0.000174 0.004254 -0.002207 15 H 0.000000 0.000000 0.000000 -0.000060 0.000006 -0.000232 16 H 0.000000 0.000000 0.000000 0.000107 0.000025 0.000188 13 14 15 16 1 C 0.000636 -0.000044 0.000002 -0.000013 2 C 0.001833 -0.000001 0.000000 -0.000002 3 C -0.036745 -0.001814 -0.000112 0.000209 4 C 0.368015 -0.057437 0.005381 -0.013383 5 C -0.036413 0.367922 -0.025263 -0.035303 6 C -0.006829 -0.048667 0.367078 0.370555 7 H -0.000174 0.000005 0.000000 0.000000 8 H -0.000059 0.000000 0.000000 0.000000 9 H 0.000107 0.000000 0.000000 0.000000 10 H -0.005130 -0.000174 -0.000060 0.000107 11 H 0.005925 0.004254 0.000006 0.000025 12 H -0.035596 -0.002207 -0.000232 0.000188 13 H 0.584686 0.005407 0.000055 0.007000 14 H 0.005407 0.611830 -0.009082 0.006665 15 H 0.000055 -0.009082 0.570705 -0.045689 16 H 0.007000 0.006665 -0.045689 0.574623 Mulliken atomic charges: 1 1 C -0.042849 2 C -0.339276 3 C -0.303136 4 C -0.303155 5 C -0.042869 6 C -0.339261 7 H 0.123337 8 H 0.137210 9 H 0.135014 10 H 0.147280 11 H 0.142434 12 H 0.142419 13 H 0.147283 14 H 0.123344 15 H 0.137210 16 H 0.135014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080488 2 C -0.067052 3 C -0.013422 4 C -0.013453 5 C 0.080475 6 C -0.067036 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 892.8330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2756 Z= 0.0002 Tot= 0.2756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5639 YY= -36.3525 ZZ= -39.2870 XY= 0.0007 XZ= 1.4850 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4961 YY= 1.7153 ZZ= -1.2192 XY= 0.0007 XZ= 1.4850 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -0.4733 ZZZ= 0.0009 XYY= -0.0025 XXY= 2.9793 XXZ= 0.0011 XZZ= 0.0045 YZZ= -0.6916 YYZ= -0.0003 XYZ= -3.9568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.3686 YYYY= -123.4433 ZZZZ= -94.0681 XXXY= 0.0189 XXXZ= 33.9312 YYYX= -0.0046 YYYZ= 0.0013 ZZZX= 0.5356 ZZZY= -0.0069 XXYY= -184.2588 XXZZ= -192.7518 YYZZ= -34.6098 XXYZ= -0.0029 YYXZ= -2.0494 ZZXY= 0.0029 N-N= 2.132943436092D+02 E-N=-9.687938244077D+02 KE= 2.325007896545D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018086925 -0.006639181 0.006867724 2 6 -0.008890994 0.007834013 -0.000024225 3 6 -0.003558626 -0.000905238 -0.015198072 4 6 0.003555325 -0.000887275 0.015199096 5 6 -0.018080038 -0.006651182 -0.006871868 6 6 0.008889944 0.007836741 0.000017945 7 1 -0.002330505 -0.008258929 -0.005624768 8 1 -0.008994449 -0.000444388 -0.004424007 9 1 0.001815903 0.008334345 0.005238177 10 1 0.000470757 0.006331900 0.005437209 11 1 0.001363627 -0.006252540 0.005558024 12 1 -0.001364015 -0.006263096 -0.005550842 13 1 -0.000469813 0.006323369 -0.005444092 14 1 0.002329173 -0.008249945 0.005640500 15 1 0.008995195 -0.000438192 0.004422529 16 1 -0.001818409 0.008329596 -0.005243328 ------------------------------------------------------------------- Cartesian Forces: Max 0.018086925 RMS 0.007220142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022460591 RMS 0.005339855 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04204 Eigenvalues --- 0.04205 0.05448 0.05448 0.09095 0.09096 Eigenvalues --- 0.12677 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27423 0.31467 0.31468 Eigenvalues --- 0.35176 0.35177 0.35562 0.35562 0.36354 Eigenvalues --- 0.36355 0.36655 0.36655 0.36803 0.36803 Eigenvalues --- 0.62921 0.629211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27372695D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02501586 RMS(Int)= 0.00010707 Iteration 2 RMS(Cart)= 0.00017011 RMS(Int)= 0.00001831 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48701 0.02246 0.00000 0.03545 0.03545 2.52246 R2 2.85129 -0.00059 0.00000 -0.00185 -0.00185 2.84945 R3 2.03531 0.01025 0.00000 0.02788 0.02788 2.06319 R4 2.02844 0.01003 0.00000 0.02694 0.02694 2.05538 R5 2.03070 0.01001 0.00000 0.02700 0.02700 2.05769 R6 2.93418 -0.00003 0.00000 -0.00012 -0.00012 2.93407 R7 2.04772 0.00831 0.00000 0.02309 0.02309 2.07081 R8 2.05389 0.00844 0.00000 0.02369 0.02369 2.07759 R9 2.85129 -0.00059 0.00000 -0.00184 -0.00184 2.84945 R10 2.05388 0.00844 0.00000 0.02370 0.02370 2.07758 R11 2.04773 0.00831 0.00000 0.02309 0.02309 2.07081 R12 2.48701 0.02246 0.00000 0.03546 0.03546 2.52246 R13 2.03531 0.01025 0.00000 0.02788 0.02788 2.06318 R14 2.02844 0.01003 0.00000 0.02694 0.02694 2.05538 R15 2.03070 0.01001 0.00000 0.02700 0.02700 2.05769 A1 2.17749 0.00158 0.00000 0.00703 0.00703 2.18453 A2 2.08910 -0.00107 0.00000 -0.00524 -0.00524 2.08386 A3 2.01645 -0.00051 0.00000 -0.00183 -0.00183 2.01462 A4 2.12696 0.00034 0.00000 0.00209 0.00209 2.12905 A5 2.12593 -0.00024 0.00000 -0.00148 -0.00148 2.12445 A6 2.03029 -0.00010 0.00000 -0.00061 -0.00061 2.02968 A7 1.94369 0.00297 0.00000 0.01605 0.01601 1.95970 A8 1.92547 -0.00120 0.00000 -0.00440 -0.00447 1.92100 A9 1.91326 -0.00055 0.00000 -0.00076 -0.00077 1.91250 A10 1.90215 -0.00017 0.00000 0.00298 0.00296 1.90511 A11 1.89828 -0.00105 0.00000 -0.00486 -0.00488 1.89340 A12 1.87965 -0.00010 0.00000 -0.00987 -0.00989 1.86976 A13 1.94364 0.00298 0.00000 0.01606 0.01602 1.95967 A14 1.89826 -0.00105 0.00000 -0.00485 -0.00486 1.89340 A15 1.90218 -0.00017 0.00000 0.00295 0.00293 1.90511 A16 1.91327 -0.00055 0.00000 -0.00074 -0.00075 1.91252 A17 1.92550 -0.00120 0.00000 -0.00443 -0.00450 1.92100 A18 1.87966 -0.00010 0.00000 -0.00987 -0.00989 1.86977 A19 2.17747 0.00158 0.00000 0.00705 0.00705 2.18452 A20 2.01647 -0.00051 0.00000 -0.00184 -0.00185 2.01462 A21 2.08911 -0.00107 0.00000 -0.00525 -0.00525 2.08386 A22 2.12696 0.00034 0.00000 0.00209 0.00209 2.12905 A23 2.12593 -0.00024 0.00000 -0.00148 -0.00148 2.12445 A24 2.03030 -0.00010 0.00000 -0.00062 -0.00062 2.02968 D1 3.12650 -0.00006 0.00000 -0.00243 -0.00242 3.12407 D2 -0.01801 -0.00009 0.00000 -0.00311 -0.00311 -0.02112 D3 0.00360 -0.00001 0.00000 0.00038 0.00038 0.00398 D4 -3.14091 -0.00003 0.00000 -0.00031 -0.00031 -3.14121 D5 -2.00988 -0.00032 0.00000 -0.01182 -0.01181 -2.02169 D6 0.10471 0.00063 0.00000 -0.00031 -0.00032 0.10439 D7 2.17178 -0.00056 0.00000 -0.01555 -0.01555 2.15623 D8 1.11371 -0.00038 0.00000 -0.01457 -0.01455 1.09916 D9 -3.05488 0.00057 0.00000 -0.00305 -0.00307 -3.05794 D10 -0.98781 -0.00062 0.00000 -0.01829 -0.01829 -1.00611 D11 -3.08788 -0.00013 0.00000 0.00088 0.00092 -3.08696 D12 -0.97761 0.00037 0.00000 0.00689 0.00691 -0.97070 D13 1.06712 -0.00043 0.00000 -0.00599 -0.00598 1.06113 D14 1.06714 -0.00043 0.00000 -0.00603 -0.00603 1.06111 D15 -3.10577 0.00007 0.00000 -0.00003 -0.00005 -3.10582 D16 -1.06105 -0.00074 0.00000 -0.01290 -0.01294 -1.07399 D17 -0.97757 0.00037 0.00000 0.00684 0.00686 -0.97071 D18 1.13271 0.00087 0.00000 0.01285 0.01284 1.14555 D19 -3.10575 0.00007 0.00000 -0.00002 -0.00005 -3.10580 D20 -2.00891 -0.00032 0.00000 -0.01192 -0.01191 -2.02082 D21 1.11470 -0.00038 0.00000 -0.01476 -0.01474 1.09996 D22 2.17281 -0.00056 0.00000 -0.01570 -0.01570 2.15712 D23 -0.98676 -0.00062 0.00000 -0.01853 -0.01853 -1.00529 D24 0.10571 0.00063 0.00000 -0.00045 -0.00047 0.10524 D25 -3.05386 0.00057 0.00000 -0.00329 -0.00330 -3.05717 D26 3.12634 -0.00006 0.00000 -0.00239 -0.00238 3.12396 D27 -0.01815 -0.00009 0.00000 -0.00307 -0.00307 -0.02122 D28 0.00342 -0.00001 0.00000 0.00052 0.00052 0.00394 D29 -3.14106 -0.00003 0.00000 -0.00017 -0.00017 -3.14123 Item Value Threshold Converged? Maximum Force 0.022461 0.000450 NO RMS Force 0.005340 0.000300 NO Maximum Displacement 0.081123 0.001800 NO RMS Displacement 0.025027 0.001200 NO Predicted change in Energy=-2.163893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937536 -0.347302 -0.091117 2 6 0 -2.852373 0.620108 0.003538 3 6 0 -0.565127 -0.308705 0.532306 4 6 0 0.565243 -0.309656 -0.532100 5 6 0 1.937629 -0.347276 0.091436 6 6 0 2.852182 0.620322 -0.004062 7 1 0 -2.162426 -1.242324 -0.674528 8 1 0 -3.822935 0.544710 -0.481569 9 1 0 -2.668020 1.528514 0.574924 10 1 0 -0.463837 0.581288 1.163566 11 1 0 -0.431510 -1.184434 1.183421 12 1 0 0.431559 -1.186488 -1.181710 13 1 0 0.464030 0.579272 -1.164872 14 1 0 2.162729 -1.241658 0.675744 15 1 0 3.822701 0.545710 0.481252 16 1 0 2.667623 1.528107 -0.576368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334829 0.000000 3 C 1.507863 2.524635 0.000000 4 C 2.541610 3.582103 1.552641 0.000000 5 C 3.879462 4.887502 2.541582 1.507865 0.000000 6 C 4.887256 5.704560 3.581729 2.524633 1.334831 7 H 1.091792 2.098679 2.208950 2.886232 4.265943 8 H 2.121996 1.087660 3.517040 4.470861 5.857309 9 H 2.120354 1.088884 2.792732 3.880510 4.996434 10 H 2.146694 2.655612 1.095827 2.174412 2.789038 11 H 2.143211 3.241770 1.099412 2.168356 2.739724 12 H 2.739751 3.931007 2.168348 1.099409 2.143227 13 H 2.789087 3.516444 2.174415 1.095827 2.146694 14 H 4.266159 5.391593 2.886550 2.208954 1.091790 15 H 5.857082 6.692560 4.470533 3.517040 2.121998 16 H 4.996009 5.624154 3.879910 2.792728 2.120357 6 7 8 9 10 6 C 0.000000 7 H 5.391222 0.000000 8 H 6.692601 2.447041 0.000000 9 H 5.624293 3.081282 1.848750 0.000000 10 H 3.515802 3.096669 3.740501 2.470256 0.000000 11 H 3.930636 2.539960 4.154984 3.568240 1.766130 12 H 3.242041 2.643693 4.646285 4.479329 3.070356 13 H 2.655642 3.233716 4.341217 3.706439 2.506505 14 H 2.098679 4.531026 6.352846 5.569574 3.234184 15 H 1.087660 6.352530 7.706022 6.565375 4.340648 16 H 1.088884 5.569048 6.565317 5.458439 3.705385 11 12 13 14 15 11 H 0.000000 12 H 2.517685 0.000000 13 H 3.070364 1.766138 0.000000 14 H 2.644066 2.539710 3.096648 0.000000 15 H 4.645939 4.155213 3.740524 2.447043 0.000000 16 H 4.478768 3.568675 2.470313 3.081282 1.848749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937446 -0.347668 -0.093079 2 6 0 -2.852372 0.619739 0.000745 3 6 0 -0.565660 -0.309131 0.531717 4 6 0 0.565772 -0.309997 -0.531559 5 6 0 1.937534 -0.347677 0.093344 6 6 0 2.852187 0.619924 -0.001157 7 1 0 -2.161758 -1.242639 -0.676791 8 1 0 -3.822450 0.544387 -0.485338 9 1 0 -2.668586 1.528095 0.572392 10 1 0 -0.464997 0.580807 1.163155 11 1 0 -0.432698 -1.184917 1.182891 12 1 0 0.432733 -1.186773 -1.181377 13 1 0 0.465196 0.578985 -1.164356 14 1 0 2.162046 -1.242110 0.677801 15 1 0 3.822221 0.545265 0.485120 16 1 0 2.668204 1.527758 -0.573570 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3445201 1.3973848 1.3534010 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 211.6192464387 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= 20574871. 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) = -234.611696827 A.U. after 11 cycles Convg = 0.6489D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001173751 0.001122350 0.001255850 2 6 0.000320869 -0.001057766 -0.000300311 3 6 -0.000920711 0.000355304 -0.003531903 4 6 0.000920060 0.000361613 0.003531853 5 6 -0.001173341 0.001121394 -0.001257953 6 6 -0.000320801 -0.001059052 0.000300119 7 1 -0.000613003 0.000333257 -0.000340651 8 1 0.000478054 -0.000308372 0.000235803 9 1 0.000287211 -0.000347887 -0.000126553 10 1 0.000095296 0.000085859 0.000632141 11 1 0.000036380 -0.000184813 0.000748772 12 1 -0.000035302 -0.000185065 -0.000749119 13 1 -0.000095848 0.000085732 -0.000631679 14 1 0.000611958 0.000334690 0.000343293 15 1 -0.000477634 -0.000309346 -0.000236383 16 1 -0.000286938 -0.000347897 0.000126723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531903 RMS 0.000939713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002000319 RMS 0.000584348 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.58D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00647 0.00649 0.01714 0.01715 Eigenvalues --- 0.03199 0.03199 0.03199 0.03200 0.04085 Eigenvalues --- 0.04089 0.05355 0.05415 0.09243 0.09256 Eigenvalues --- 0.12785 0.12788 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21828 0.21955 Eigenvalues --- 0.22001 0.22005 0.27313 0.30887 0.31467 Eigenvalues --- 0.34769 0.35177 0.35462 0.35562 0.36353 Eigenvalues --- 0.36354 0.36655 0.36704 0.36803 0.37731 Eigenvalues --- 0.62921 0.672441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03239832D-04. Quartic linear search produced a step of -0.01618. Iteration 1 RMS(Cart)= 0.01464620 RMS(Int)= 0.00008071 Iteration 2 RMS(Cart)= 0.00012930 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52246 -0.00200 -0.00057 -0.00180 -0.00237 2.52009 R2 2.84945 -0.00180 0.00003 -0.00569 -0.00566 2.84379 R3 2.06319 0.00003 -0.00045 0.00113 0.00068 2.06387 R4 2.05538 -0.00051 -0.00044 -0.00036 -0.00080 2.05458 R5 2.05769 -0.00031 -0.00044 0.00019 -0.00025 2.05744 R6 2.93407 -0.00159 0.00000 -0.00570 -0.00570 2.92837 R7 2.07081 0.00044 -0.00037 0.00209 0.00171 2.07253 R8 2.07759 0.00060 -0.00038 0.00255 0.00217 2.07975 R9 2.84945 -0.00180 0.00003 -0.00569 -0.00566 2.84379 R10 2.07758 0.00060 -0.00038 0.00255 0.00216 2.07975 R11 2.07081 0.00044 -0.00037 0.00209 0.00172 2.07253 R12 2.52246 -0.00200 -0.00057 -0.00180 -0.00237 2.52009 R13 2.06318 0.00003 -0.00045 0.00113 0.00068 2.06387 R14 2.05538 -0.00051 -0.00044 -0.00036 -0.00080 2.05458 R15 2.05769 -0.00031 -0.00044 0.00019 -0.00025 2.05744 A1 2.18453 0.00001 -0.00011 0.00030 0.00018 2.18471 A2 2.08386 -0.00078 0.00008 -0.00493 -0.00485 2.07901 A3 2.01462 0.00077 0.00003 0.00469 0.00472 2.01933 A4 2.12905 -0.00018 -0.00003 -0.00105 -0.00109 2.12796 A5 2.12445 -0.00027 0.00002 -0.00171 -0.00168 2.12277 A6 2.02968 0.00045 0.00001 0.00275 0.00276 2.03244 A7 1.95970 0.00039 -0.00026 0.00355 0.00328 1.96298 A8 1.92100 -0.00007 0.00007 0.00112 0.00118 1.92218 A9 1.91250 -0.00014 0.00001 -0.00113 -0.00112 1.91138 A10 1.90511 0.00008 -0.00005 0.00221 0.00216 1.90726 A11 1.89340 -0.00005 0.00008 -0.00059 -0.00051 1.89289 A12 1.86976 -0.00025 0.00016 -0.00562 -0.00546 1.86430 A13 1.95967 0.00039 -0.00026 0.00355 0.00329 1.96296 A14 1.89340 -0.00005 0.00008 -0.00059 -0.00051 1.89289 A15 1.90511 0.00008 -0.00005 0.00221 0.00216 1.90727 A16 1.91252 -0.00014 0.00001 -0.00114 -0.00113 1.91139 A17 1.92100 -0.00007 0.00007 0.00112 0.00118 1.92218 A18 1.86977 -0.00025 0.00016 -0.00562 -0.00546 1.86432 A19 2.18452 0.00001 -0.00011 0.00030 0.00018 2.18470 A20 2.01462 0.00077 0.00003 0.00469 0.00472 2.01934 A21 2.08386 -0.00078 0.00008 -0.00493 -0.00485 2.07901 A22 2.12905 -0.00018 -0.00003 -0.00105 -0.00109 2.12796 A23 2.12445 -0.00027 0.00002 -0.00170 -0.00168 2.12277 A24 2.02968 0.00045 0.00001 0.00275 0.00276 2.03244 D1 3.12407 0.00017 0.00004 0.00574 0.00577 3.12984 D2 -0.02112 0.00008 0.00005 0.00310 0.00314 -0.01798 D3 0.00398 0.00010 -0.00001 0.00242 0.00242 0.00639 D4 -3.14121 0.00001 0.00000 -0.00022 -0.00021 -3.14142 D5 -2.02169 -0.00021 0.00019 -0.01950 -0.01931 -2.04100 D6 0.10439 0.00012 0.00001 -0.01345 -0.01344 0.09095 D7 2.15623 -0.00031 0.00025 -0.02030 -0.02005 2.13617 D8 1.09916 -0.00016 0.00024 -0.01640 -0.01616 1.08300 D9 -3.05794 0.00017 0.00005 -0.01035 -0.01029 -3.06824 D10 -1.00611 -0.00026 0.00030 -0.01720 -0.01690 -1.02301 D11 -3.08696 0.00013 -0.00001 0.00614 0.00613 -3.08083 D12 -0.97070 0.00018 -0.00011 0.00658 0.00647 -0.96423 D13 1.06113 -0.00010 0.00010 0.00077 0.00086 1.06200 D14 1.06111 -0.00010 0.00010 0.00077 0.00087 1.06198 D15 -3.10582 -0.00006 0.00000 0.00122 0.00121 -3.10460 D16 -1.07399 -0.00033 0.00021 -0.00460 -0.00439 -1.07838 D17 -0.97071 0.00018 -0.00011 0.00658 0.00647 -0.96423 D18 1.14555 0.00022 -0.00021 0.00702 0.00682 1.15237 D19 -3.10580 -0.00006 0.00000 0.00121 0.00121 -3.10459 D20 -2.02082 -0.00021 0.00019 -0.01974 -0.01956 -2.04037 D21 1.09996 -0.00016 0.00024 -0.01664 -0.01640 1.08356 D22 2.15712 -0.00031 0.00025 -0.02055 -0.02030 2.13682 D23 -1.00529 -0.00026 0.00030 -0.01745 -0.01714 -1.02244 D24 0.10524 0.00011 0.00001 -0.01369 -0.01368 0.09156 D25 -3.05717 0.00016 0.00005 -0.01058 -0.01052 -3.06769 D26 3.12396 0.00017 0.00004 0.00577 0.00580 3.12976 D27 -0.02122 0.00008 0.00005 0.00311 0.00315 -0.01807 D28 0.00394 0.00010 -0.00001 0.00244 0.00244 0.00638 D29 -3.14123 0.00001 0.00000 -0.00022 -0.00021 -3.14144 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.037988 0.001800 NO RMS Displacement 0.014658 0.001200 NO Predicted change in Energy=-5.305669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935106 -0.343742 -0.098227 2 6 0 -2.859135 0.611845 0.008765 3 6 0 -0.567306 -0.301027 0.527808 4 6 0 0.567391 -0.301885 -0.527559 5 6 0 1.935176 -0.343648 0.098579 6 6 0 2.858986 0.612047 -0.009348 7 1 0 -2.155521 -1.231798 -0.694524 8 1 0 -3.829018 0.530568 -0.475801 9 1 0 -2.682683 1.513851 0.592400 10 1 0 -0.470427 0.587834 1.162917 11 1 0 -0.435059 -1.175920 1.182257 12 1 0 0.435111 -1.177811 -1.180609 13 1 0 0.470556 0.585978 -1.164073 14 1 0 2.155749 -1.231010 0.695847 15 1 0 3.828838 0.531526 0.475405 16 1 0 2.682382 1.513380 -0.593977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333575 0.000000 3 C 1.504866 2.520957 0.000000 4 C 2.539404 3.586590 1.549625 0.000000 5 C 3.875283 4.889422 2.539383 1.504868 0.000000 6 C 4.889248 5.718149 3.586323 2.520956 1.333576 7 H 1.092151 2.094924 2.209718 2.882164 4.260472 8 H 2.119878 1.087237 3.512485 4.474827 5.858336 9 H 2.118134 1.088752 2.787970 3.887697 5.001878 10 H 2.145601 2.653030 1.096733 2.174023 2.790591 11 H 2.140631 3.232542 1.100558 2.166175 2.735881 12 H 2.735901 3.933133 2.166166 1.100554 2.140641 13 H 2.790630 3.530306 2.174027 1.096734 2.145602 14 H 4.260621 5.386766 2.882383 2.209723 1.092150 15 H 5.858174 6.704714 4.474592 3.512485 2.119879 16 H 5.001586 5.646634 3.887280 2.787971 2.118137 6 7 8 9 10 6 C 0.000000 7 H 5.386511 0.000000 8 H 6.704746 2.440157 0.000000 9 H 5.646720 3.077769 1.849861 0.000000 10 H 3.529841 3.098498 3.737487 2.465172 0.000000 11 H 3.932871 2.546648 4.144902 3.554520 1.764214 12 H 3.232740 2.636393 4.647377 4.484334 3.070768 13 H 2.653049 3.228167 4.354667 3.726803 2.510047 14 H 2.094922 4.529920 6.347704 5.563756 3.228490 15 H 1.087237 6.347488 7.716707 6.586240 4.354254 16 H 1.088753 5.563399 6.586214 5.494671 3.726059 11 12 13 14 15 11 H 0.000000 12 H 2.518002 0.000000 13 H 3.070779 1.764222 0.000000 14 H 2.636648 2.546470 3.098487 0.000000 15 H 4.647132 4.145069 3.737501 2.440155 0.000000 16 H 4.483946 3.554837 2.465210 3.077769 1.849859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934961 -0.344740 -0.101206 2 6 0 -2.859136 0.610835 0.004618 3 6 0 -0.568099 -0.302186 0.526889 4 6 0 0.568179 -0.302819 -0.526776 5 6 0 1.935022 -0.344742 0.101404 6 6 0 2.859005 0.610964 -0.004921 7 1 0 -2.154492 -1.232657 -0.698034 8 1 0 -3.828293 0.529681 -0.481420 9 1 0 -2.683548 1.512706 0.588723 10 1 0 -0.472162 0.586530 1.162345 11 1 0 -0.436846 -1.177229 1.181336 12 1 0 0.436866 -1.178595 -1.180222 13 1 0 0.472309 0.585189 -1.163232 14 1 0 2.154688 -1.232244 0.698799 15 1 0 3.828129 0.530320 0.481267 16 1 0 2.683290 1.512432 -0.589610 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5346225 1.3936528 1.3521046 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 211.7488282357 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= 20574875. 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) = -234.611767035 A.U. after 10 cycles Convg = 0.7761D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287305 0.000132084 0.000313765 2 6 -0.000288283 -0.000051797 0.000061484 3 6 -0.000081735 -0.000077391 -0.001157067 4 6 0.000081973 -0.000075139 0.001157960 5 6 -0.000287626 0.000132667 -0.000313821 6 6 0.000288964 -0.000053015 -0.000063276 7 1 -0.000050187 0.000240667 -0.000081224 8 1 0.000233455 -0.000062343 0.000110515 9 1 0.000038038 -0.000152596 -0.000159160 10 1 -0.000045671 -0.000082845 0.000091808 11 1 -0.000002686 0.000053480 0.000257611 12 1 0.000003395 0.000053069 -0.000259154 13 1 0.000045104 -0.000082918 -0.000090869 14 1 0.000049299 0.000241371 0.000082650 15 1 -0.000233187 -0.000062850 -0.000110855 16 1 -0.000038155 -0.000152446 0.000159634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157960 RMS 0.000282534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433095 RMS 0.000147268 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 6.24D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00231 0.00478 0.00649 0.01704 0.01708 Eigenvalues --- 0.03139 0.03199 0.03199 0.03217 0.04056 Eigenvalues --- 0.04088 0.04970 0.05403 0.09160 0.09297 Eigenvalues --- 0.12766 0.12816 0.15674 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.21247 0.21947 Eigenvalues --- 0.22000 0.22038 0.27120 0.31467 0.31708 Eigenvalues --- 0.34899 0.35177 0.35562 0.35605 0.36354 Eigenvalues --- 0.36437 0.36655 0.36716 0.36803 0.37406 Eigenvalues --- 0.62921 0.680741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51228199D-05. Quartic linear search produced a step of 0.48923. Iteration 1 RMS(Cart)= 0.01561579 RMS(Int)= 0.00010995 Iteration 2 RMS(Cart)= 0.00016745 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52009 -0.00018 -0.00116 0.00082 -0.00034 2.51975 R2 2.84379 -0.00031 -0.00277 0.00045 -0.00232 2.84147 R3 2.06387 -0.00014 0.00033 -0.00050 -0.00017 2.06370 R4 2.05458 -0.00026 -0.00039 -0.00044 -0.00084 2.05374 R5 2.05744 -0.00020 -0.00012 -0.00042 -0.00055 2.05690 R6 2.92837 -0.00043 -0.00279 -0.00038 -0.00317 2.92520 R7 2.07253 -0.00002 0.00084 -0.00040 0.00044 2.07297 R8 2.07975 0.00011 0.00106 0.00000 0.00106 2.08081 R9 2.84379 -0.00032 -0.00277 0.00045 -0.00232 2.84147 R10 2.07975 0.00011 0.00106 0.00000 0.00106 2.08080 R11 2.07253 -0.00002 0.00084 -0.00040 0.00044 2.07297 R12 2.52009 -0.00018 -0.00116 0.00082 -0.00034 2.51975 R13 2.06387 -0.00014 0.00033 -0.00050 -0.00017 2.06370 R14 2.05458 -0.00026 -0.00039 -0.00044 -0.00084 2.05374 R15 2.05744 -0.00020 -0.00012 -0.00043 -0.00055 2.05690 A1 2.18471 0.00016 0.00009 0.00110 0.00119 2.18589 A2 2.07901 -0.00023 -0.00237 -0.00034 -0.00271 2.07630 A3 2.01933 0.00008 0.00231 -0.00075 0.00155 2.02089 A4 2.12796 -0.00006 -0.00053 -0.00020 -0.00073 2.12723 A5 2.12277 -0.00002 -0.00082 0.00039 -0.00043 2.12234 A6 2.03244 0.00008 0.00135 -0.00018 0.00117 2.03361 A7 1.96298 0.00034 0.00160 0.00215 0.00375 1.96673 A8 1.92218 -0.00016 0.00058 -0.00158 -0.00101 1.92117 A9 1.91138 -0.00007 -0.00055 0.00029 -0.00026 1.91112 A10 1.90726 0.00002 0.00106 0.00032 0.00137 1.90864 A11 1.89289 -0.00008 -0.00025 0.00005 -0.00020 1.89270 A12 1.86430 -0.00007 -0.00267 -0.00140 -0.00407 1.86023 A13 1.96296 0.00034 0.00161 0.00216 0.00376 1.96672 A14 1.89289 -0.00008 -0.00025 0.00006 -0.00019 1.89270 A15 1.90727 0.00002 0.00106 0.00032 0.00137 1.90864 A16 1.91139 -0.00007 -0.00055 0.00029 -0.00026 1.91113 A17 1.92218 -0.00016 0.00058 -0.00158 -0.00101 1.92117 A18 1.86432 -0.00007 -0.00267 -0.00140 -0.00407 1.86024 A19 2.18470 0.00016 0.00009 0.00110 0.00119 2.18589 A20 2.01934 0.00007 0.00231 -0.00076 0.00155 2.02089 A21 2.07901 -0.00023 -0.00237 -0.00034 -0.00271 2.07630 A22 2.12796 -0.00006 -0.00053 -0.00020 -0.00073 2.12723 A23 2.12277 -0.00002 -0.00082 0.00039 -0.00043 2.12234 A24 2.03244 0.00008 0.00135 -0.00018 0.00117 2.03361 D1 3.12984 0.00004 0.00282 0.00021 0.00303 3.13288 D2 -0.01798 0.00007 0.00154 0.00247 0.00400 -0.01397 D3 0.00639 0.00002 0.00118 -0.00003 0.00116 0.00755 D4 -3.14142 0.00005 -0.00010 0.00222 0.00212 -3.13930 D5 -2.04100 -0.00011 -0.00945 -0.01108 -0.02053 -2.06153 D6 0.09095 0.00004 -0.00658 -0.01030 -0.01688 0.07406 D7 2.13617 -0.00018 -0.00981 -0.01276 -0.02257 2.11360 D8 1.08300 -0.00009 -0.00791 -0.01084 -0.01874 1.06426 D9 -3.06824 0.00005 -0.00504 -0.01007 -0.01510 -3.08333 D10 -1.02301 -0.00017 -0.00827 -0.01252 -0.02079 -1.04380 D11 -3.08083 -0.00003 0.00300 -0.00587 -0.00286 -3.08370 D12 -0.96423 0.00005 0.00316 -0.00408 -0.00091 -0.96514 D13 1.06200 -0.00007 0.00042 -0.00555 -0.00512 1.05687 D14 1.06198 -0.00007 0.00043 -0.00554 -0.00512 1.05686 D15 -3.10460 0.00001 0.00059 -0.00375 -0.00316 -3.10777 D16 -1.07838 -0.00011 -0.00215 -0.00522 -0.00738 -1.08575 D17 -0.96423 0.00005 0.00317 -0.00408 -0.00091 -0.96514 D18 1.15237 0.00012 0.00334 -0.00229 0.00104 1.15341 D19 -3.10459 0.00001 0.00059 -0.00376 -0.00317 -3.10776 D20 -2.04037 -0.00011 -0.00957 -0.01125 -0.02082 -2.06120 D21 1.08356 -0.00009 -0.00802 -0.01099 -0.01901 1.06455 D22 2.13682 -0.00019 -0.00993 -0.01294 -0.02288 2.11394 D23 -1.02244 -0.00017 -0.00839 -0.01268 -0.02106 -1.04350 D24 0.09156 0.00004 -0.00669 -0.01048 -0.01718 0.07439 D25 -3.06769 0.00005 -0.00515 -0.01021 -0.01536 -3.08305 D26 3.12976 0.00004 0.00284 0.00024 0.00307 3.13283 D27 -0.01807 0.00007 0.00154 0.00250 0.00404 -0.01403 D28 0.00638 0.00002 0.00119 -0.00003 0.00116 0.00755 D29 -3.14144 0.00005 -0.00010 0.00223 0.00213 -3.13931 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.047198 0.001800 NO RMS Displacement 0.015626 0.001200 NO Predicted change in Energy=-1.677925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935095 -0.338928 -0.106301 2 6 0 -2.867429 0.606426 0.016199 3 6 0 -0.570272 -0.298311 0.523413 4 6 0 0.570322 -0.299060 -0.523098 5 6 0 1.935136 -0.338748 0.106696 6 6 0 2.867329 0.606607 -0.016865 7 1 0 -2.149520 -1.216852 -0.719387 8 1 0 -3.835583 0.524310 -0.470686 9 1 0 -2.698629 1.499828 0.614606 10 1 0 -0.476719 0.588306 1.162547 11 1 0 -0.441893 -1.173451 1.179239 12 1 0 0.441953 -1.175148 -1.177655 13 1 0 0.476767 0.586637 -1.163508 14 1 0 2.149667 -1.215917 0.720823 15 1 0 3.835468 0.525215 0.470172 16 1 0 2.698430 1.499276 -0.616336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333396 0.000000 3 C 1.503639 2.520465 0.000000 4 C 2.540162 3.595675 1.547947 0.000000 5 C 3.876087 4.895526 2.540149 1.503640 0.000000 6 C 4.895437 5.734853 3.595535 2.520465 1.333397 7 H 1.092063 2.093041 2.209591 2.877223 4.258860 8 H 2.118917 1.086795 3.511010 4.482486 5.863398 9 H 2.117478 1.088463 2.787746 3.900822 5.011000 10 H 2.143968 2.651402 1.096966 2.173733 2.791290 11 H 2.139788 3.225499 1.101117 2.164969 2.738129 12 H 2.738141 3.943513 2.164965 1.101115 2.139794 13 H 2.791313 3.546229 2.173735 1.096967 2.143967 14 H 4.258935 5.384114 2.877332 2.209592 1.092063 15 H 5.863314 6.718743 4.482362 3.511010 2.118917 16 H 5.010856 5.672395 3.900609 2.787749 2.117481 6 7 8 9 10 6 C 0.000000 7 H 5.383986 0.000000 8 H 6.718761 2.436453 0.000000 9 H 5.672433 3.075940 1.849907 0.000000 10 H 3.545985 3.098150 3.735439 2.463330 0.000000 11 H 3.943377 2.553948 4.137846 3.543739 1.762181 12 H 3.225606 2.632010 4.656744 4.497883 3.070875 13 H 2.651411 3.216705 4.368094 3.752165 2.513896 14 H 2.093039 4.534006 6.345967 5.558105 3.216870 15 H 1.086795 6.345859 7.728534 6.607962 4.367874 16 H 1.088463 5.557930 6.607956 5.535654 3.751781 11 12 13 14 15 11 H 0.000000 12 H 2.517168 0.000000 13 H 3.070881 1.762185 0.000000 14 H 2.632135 2.553854 3.098145 0.000000 15 H 4.656615 4.137936 3.735446 2.436451 0.000000 16 H 4.497687 3.543912 2.463350 3.075940 1.849906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934846 -0.340364 -0.110960 2 6 0 -2.867443 0.604959 0.009758 3 6 0 -0.571496 -0.300040 0.521954 4 6 0 0.571537 -0.300379 -0.521893 5 6 0 1.934877 -0.340361 0.111068 6 6 0 2.867376 0.605024 -0.009923 7 1 0 -2.147859 -1.218028 -0.724910 8 1 0 -3.834460 0.523068 -0.479420 9 1 0 -2.700022 1.498109 0.608928 10 1 0 -0.479416 0.586309 1.161674 11 1 0 -0.444667 -1.175456 1.177714 12 1 0 0.444676 -1.176192 -1.177111 13 1 0 0.479496 0.585586 -1.162150 14 1 0 2.147955 -1.217790 0.725329 15 1 0 3.834374 0.523408 0.479338 16 1 0 2.699895 1.497947 -0.609416 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6704864 1.3879109 1.3484630 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 211.7256507161 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= 20574875. 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) = -234.611786321 A.U. after 9 cycles Convg = 0.7288D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202755 -0.000092631 -0.000243131 2 6 0.000000196 0.000082251 0.000124301 3 6 0.000306446 -0.000079873 0.000306760 4 6 -0.000306310 -0.000079655 -0.000305887 5 6 0.000202542 -0.000091910 0.000243422 6 6 0.000000458 0.000081485 -0.000125581 7 1 0.000106090 0.000013163 -0.000008243 8 1 -0.000029288 -0.000001150 0.000003941 9 1 -0.000048446 0.000022304 -0.000030348 10 1 -0.000019622 0.000004464 -0.000088882 11 1 -0.000060372 0.000051299 -0.000048918 12 1 0.000060766 0.000051171 0.000047848 13 1 0.000019276 0.000004550 0.000089191 14 1 -0.000106557 0.000013509 0.000009055 15 1 0.000029379 -0.000001330 -0.000004109 16 1 0.000048194 0.000022351 0.000030581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306760 RMS 0.000122185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211117 RMS 0.000058136 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.15D+00 RLast= 6.96D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00232 0.00340 0.00649 0.01694 0.01705 Eigenvalues --- 0.03128 0.03199 0.03199 0.03219 0.04024 Eigenvalues --- 0.04056 0.05391 0.05394 0.09187 0.09340 Eigenvalues --- 0.12845 0.12860 0.15924 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16817 0.21758 0.21942 Eigenvalues --- 0.22000 0.22043 0.27133 0.31467 0.33378 Eigenvalues --- 0.35172 0.35177 0.35562 0.35732 0.36354 Eigenvalues --- 0.36491 0.36655 0.36731 0.36803 0.37458 Eigenvalues --- 0.62921 0.694201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37210522D-06. Quartic linear search produced a step of 0.18109. Iteration 1 RMS(Cart)= 0.00754995 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51975 0.00014 -0.00006 0.00015 0.00009 2.51984 R2 2.84147 0.00021 -0.00042 0.00058 0.00016 2.84163 R3 2.06370 -0.00003 -0.00003 0.00000 -0.00003 2.06367 R4 2.05374 0.00002 -0.00015 0.00011 -0.00004 2.05371 R5 2.05690 0.00000 -0.00010 0.00005 -0.00005 2.05685 R6 2.92520 -0.00001 -0.00057 -0.00015 -0.00073 2.92447 R7 2.07297 -0.00005 0.00008 -0.00005 0.00002 2.07299 R8 2.08081 -0.00008 0.00019 -0.00017 0.00002 2.08083 R9 2.84147 0.00021 -0.00042 0.00058 0.00016 2.84163 R10 2.08080 -0.00008 0.00019 -0.00017 0.00003 2.08083 R11 2.07297 -0.00005 0.00008 -0.00006 0.00002 2.07299 R12 2.51975 0.00014 -0.00006 0.00015 0.00009 2.51984 R13 2.06370 -0.00003 -0.00003 0.00000 -0.00003 2.06367 R14 2.05374 0.00002 -0.00015 0.00011 -0.00004 2.05371 R15 2.05690 0.00000 -0.00010 0.00005 -0.00005 2.05685 A1 2.18589 0.00000 0.00021 -0.00011 0.00011 2.18600 A2 2.07630 0.00009 -0.00049 0.00058 0.00009 2.07639 A3 2.02089 -0.00009 0.00028 -0.00046 -0.00018 2.02071 A4 2.12723 -0.00002 -0.00013 -0.00017 -0.00030 2.12693 A5 2.12234 0.00007 -0.00008 0.00041 0.00034 2.12267 A6 2.03361 -0.00005 0.00021 -0.00025 -0.00004 2.03357 A7 1.96673 -0.00005 0.00068 -0.00048 0.00020 1.96694 A8 1.92117 0.00000 -0.00018 0.00006 -0.00013 1.92104 A9 1.91112 -0.00002 -0.00005 -0.00044 -0.00049 1.91063 A10 1.90864 0.00002 0.00025 0.00021 0.00046 1.90910 A11 1.89270 0.00003 -0.00004 0.00014 0.00010 1.89280 A12 1.86023 0.00002 -0.00074 0.00057 -0.00017 1.86006 A13 1.96672 -0.00005 0.00068 -0.00047 0.00021 1.96693 A14 1.89270 0.00003 -0.00003 0.00014 0.00010 1.89280 A15 1.90864 0.00002 0.00025 0.00021 0.00046 1.90910 A16 1.91113 -0.00002 -0.00005 -0.00045 -0.00049 1.91063 A17 1.92117 0.00000 -0.00018 0.00006 -0.00013 1.92104 A18 1.86024 0.00002 -0.00074 0.00057 -0.00017 1.86007 A19 2.18589 0.00000 0.00022 -0.00011 0.00011 2.18600 A20 2.02089 -0.00009 0.00028 -0.00046 -0.00018 2.02071 A21 2.07630 0.00010 -0.00049 0.00059 0.00009 2.07639 A22 2.12723 -0.00002 -0.00013 -0.00017 -0.00030 2.12693 A23 2.12234 0.00007 -0.00008 0.00041 0.00033 2.12267 A24 2.03361 -0.00005 0.00021 -0.00025 -0.00003 2.03357 D1 3.13288 0.00003 0.00055 0.00145 0.00200 3.13488 D2 -0.01397 0.00002 0.00072 0.00092 0.00164 -0.01233 D3 0.00755 0.00001 0.00021 0.00005 0.00026 0.00781 D4 -3.13930 0.00000 0.00038 -0.00048 -0.00010 -3.13940 D5 -2.06153 -0.00005 -0.00372 -0.00624 -0.00996 -2.07149 D6 0.07406 -0.00005 -0.00306 -0.00626 -0.00931 0.06475 D7 2.11360 -0.00004 -0.00409 -0.00579 -0.00988 2.10372 D8 1.06426 -0.00003 -0.00339 -0.00487 -0.00827 1.05599 D9 -3.08333 -0.00003 -0.00273 -0.00489 -0.00762 -3.09096 D10 -1.04380 -0.00002 -0.00376 -0.00443 -0.00819 -1.05198 D11 -3.08370 0.00001 -0.00052 0.00235 0.00183 -3.08187 D12 -0.96514 -0.00002 -0.00016 0.00158 0.00142 -0.96373 D13 1.05687 0.00003 -0.00093 0.00244 0.00152 1.05839 D14 1.05686 0.00003 -0.00093 0.00245 0.00152 1.05838 D15 -3.10777 0.00000 -0.00057 0.00168 0.00110 -3.10666 D16 -1.08575 0.00004 -0.00134 0.00254 0.00121 -1.08455 D17 -0.96514 -0.00002 -0.00016 0.00158 0.00142 -0.96373 D18 1.15341 -0.00005 0.00019 0.00081 0.00100 1.15441 D19 -3.10776 0.00000 -0.00057 0.00167 0.00110 -3.10666 D20 -2.06120 -0.00005 -0.00377 -0.00634 -0.01011 -2.07131 D21 1.06455 -0.00003 -0.00344 -0.00496 -0.00840 1.05615 D22 2.11394 -0.00004 -0.00414 -0.00589 -0.01004 2.10391 D23 -1.04350 -0.00002 -0.00381 -0.00451 -0.00833 -1.05182 D24 0.07439 -0.00005 -0.00311 -0.00635 -0.00946 0.06493 D25 -3.08305 -0.00003 -0.00278 -0.00497 -0.00775 -3.09080 D26 3.13283 0.00003 0.00056 0.00146 0.00202 3.13485 D27 -0.01403 0.00002 0.00073 0.00094 0.00167 -0.01236 D28 0.00755 0.00001 0.00021 0.00005 0.00026 0.00781 D29 -3.13931 0.00000 0.00039 -0.00048 -0.00009 -3.13940 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.018576 0.001800 NO RMS Displacement 0.007555 0.001200 NO Predicted change in Energy=-2.291634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934935 -0.337140 -0.109802 2 6 0 -2.872099 0.602622 0.019210 3 6 0 -0.571125 -0.295258 0.522221 4 6 0 0.571158 -0.295954 -0.521874 5 6 0 1.934964 -0.336918 0.110218 6 6 0 2.872024 0.602792 -0.019916 7 1 0 -2.144689 -1.211763 -0.729159 8 1 0 -3.839700 0.518688 -0.468419 9 1 0 -2.708321 1.492629 0.623990 10 1 0 -0.479564 0.591527 1.161433 11 1 0 -0.443770 -1.170116 1.178645 12 1 0 0.443833 -1.171717 -1.177093 13 1 0 0.479569 0.589952 -1.162301 14 1 0 2.144800 -1.210757 0.730653 15 1 0 3.839619 0.519567 0.467847 16 1 0 2.708168 1.492037 -0.625795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333443 0.000000 3 C 1.503724 2.520652 0.000000 4 C 2.540079 3.599476 1.547561 0.000000 5 C 3.876148 4.898864 2.540071 1.503724 0.000000 6 C 4.898817 5.744256 3.599400 2.520653 1.333443 7 H 1.092047 2.093125 2.209533 2.873586 4.255992 8 H 2.118768 1.086775 3.511048 4.485774 5.866312 9 H 2.117694 1.088437 2.788280 3.907303 5.017100 10 H 2.143960 2.651230 1.096979 2.173744 2.792312 11 H 2.139513 3.222370 1.101130 2.164717 2.737540 12 H 2.737548 3.946495 2.164714 1.101128 2.139516 13 H 2.792325 3.553843 2.173745 1.096980 2.143960 14 H 4.256032 5.381799 2.873644 2.209533 1.092047 15 H 5.866268 6.727208 4.485706 3.511048 2.118767 16 H 5.017025 5.687395 3.907189 2.788283 2.117696 6 7 8 9 10 6 C 0.000000 7 H 5.381732 0.000000 8 H 6.727218 2.436290 0.000000 9 H 5.687414 3.076106 1.849848 0.000000 10 H 3.553710 3.098198 3.735269 2.463369 0.000000 11 H 3.946421 2.556281 4.134878 3.539215 1.762090 12 H 3.222429 2.627298 4.659221 4.503189 3.070895 13 H 2.651235 3.212556 4.375229 3.764081 2.513897 14 H 2.093124 4.531088 6.343736 5.556299 3.212644 15 H 1.086775 6.343679 7.736183 6.621688 4.375109 16 H 1.088437 5.556207 6.621688 5.558805 3.763873 11 12 13 14 15 11 H 0.000000 12 H 2.517407 0.000000 13 H 3.070898 1.762093 0.000000 14 H 2.627363 2.556229 3.098196 0.000000 15 H 4.659150 4.134928 3.735274 2.436288 0.000000 16 H 4.503084 3.539311 2.463382 3.076107 1.849847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934637 -0.338789 -0.115216 2 6 0 -2.872122 0.600931 0.011744 3 6 0 -0.572541 -0.297271 0.520517 4 6 0 0.572564 -0.297459 -0.520483 5 6 0 1.934652 -0.338786 0.115277 6 6 0 2.872086 0.600965 -0.011836 7 1 0 -2.142736 -1.213088 -0.735590 8 1 0 -3.838402 0.517275 -0.478545 9 1 0 -2.709959 1.490621 0.617424 10 1 0 -0.482688 0.589182 1.160432 11 1 0 -0.446985 -1.172470 1.176831 12 1 0 0.446990 -1.172880 -1.176496 13 1 0 0.482731 0.588780 -1.160698 14 1 0 2.142786 -1.212951 0.735826 15 1 0 3.838355 0.517462 0.478501 16 1 0 2.709893 1.490527 -0.617697 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7482433 1.3847939 1.3466011 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 211.6938993268 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= 20574875. SCF Done: E(RB+HF-LYP) = -234.611789476 A.U. after 8 cycles Convg = 0.6883D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218571 -0.000021788 -0.000130715 2 6 0.000030368 0.000007454 0.000072023 3 6 0.000180908 -0.000049467 0.000291333 4 6 -0.000180950 -0.000049590 -0.000290876 5 6 0.000218529 -0.000021411 0.000130894 6 6 -0.000029933 0.000007141 -0.000072637 7 1 0.000087408 0.000000350 -0.000003700 8 1 -0.000039208 0.000022292 -0.000021840 9 1 -0.000027188 0.000022162 -0.000020924 10 1 -0.000015469 -0.000005562 -0.000077134 11 1 -0.000038207 0.000024520 -0.000052760 12 1 0.000038412 0.000024485 0.000052146 13 1 0.000015310 -0.000005469 0.000077329 14 1 -0.000087654 0.000000531 0.000004148 15 1 0.000039228 0.000022200 0.000021681 16 1 0.000027017 0.000022149 0.000021033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291333 RMS 0.000094509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183977 RMS 0.000045611 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.38D+00 RLast= 3.17D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00224 0.00258 0.00649 0.01705 0.01733 Eigenvalues --- 0.03136 0.03199 0.03199 0.03262 0.04022 Eigenvalues --- 0.04082 0.05317 0.05390 0.09191 0.09344 Eigenvalues --- 0.12846 0.12862 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16226 0.21751 0.21942 Eigenvalues --- 0.22000 0.22052 0.27553 0.31467 0.32167 Eigenvalues --- 0.34903 0.35177 0.35562 0.35614 0.36354 Eigenvalues --- 0.36417 0.36655 0.36712 0.36803 0.37835 Eigenvalues --- 0.62921 0.686681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.21696787D-07. Quartic linear search produced a step of 0.40856. Iteration 1 RMS(Cart)= 0.00340139 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 0.00007 0.00004 -0.00001 0.00003 2.51987 R2 2.84163 0.00018 0.00007 0.00050 0.00057 2.84219 R3 2.06367 -0.00002 -0.00001 -0.00005 -0.00006 2.06361 R4 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05379 R5 2.05685 0.00001 -0.00002 0.00000 -0.00002 2.05683 R6 2.92447 0.00009 -0.00030 0.00038 0.00008 2.92454 R7 2.07299 -0.00005 0.00001 -0.00014 -0.00013 2.07286 R8 2.08083 -0.00005 0.00001 -0.00014 -0.00013 2.08070 R9 2.84163 0.00018 0.00006 0.00050 0.00057 2.84219 R10 2.08083 -0.00005 0.00001 -0.00014 -0.00013 2.08070 R11 2.07299 -0.00005 0.00001 -0.00014 -0.00013 2.07286 R12 2.51984 0.00007 0.00004 -0.00001 0.00003 2.51987 R13 2.06367 -0.00002 -0.00001 -0.00005 -0.00006 2.06360 R14 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05379 R15 2.05685 0.00001 -0.00002 0.00000 -0.00002 2.05683 A1 2.18600 0.00001 0.00004 0.00002 0.00007 2.18607 A2 2.07639 0.00008 0.00004 0.00042 0.00046 2.07685 A3 2.02071 -0.00008 -0.00007 -0.00045 -0.00053 2.02018 A4 2.12693 0.00001 -0.00012 0.00013 0.00000 2.12693 A5 2.12267 0.00003 0.00014 0.00009 0.00023 2.12290 A6 2.03357 -0.00004 -0.00001 -0.00021 -0.00023 2.03335 A7 1.96694 -0.00002 0.00008 -0.00021 -0.00013 1.96681 A8 1.92104 0.00000 -0.00005 -0.00016 -0.00021 1.92083 A9 1.91063 -0.00001 -0.00020 -0.00008 -0.00028 1.91035 A10 1.90910 0.00000 0.00019 -0.00010 0.00009 1.90919 A11 1.89280 0.00001 0.00004 0.00012 0.00016 1.89296 A12 1.86006 0.00002 -0.00007 0.00048 0.00041 1.86047 A13 1.96693 -0.00002 0.00009 -0.00021 -0.00013 1.96680 A14 1.89280 0.00001 0.00004 0.00012 0.00016 1.89296 A15 1.90910 0.00000 0.00019 -0.00010 0.00009 1.90919 A16 1.91063 -0.00001 -0.00020 -0.00008 -0.00028 1.91035 A17 1.92104 0.00000 -0.00005 -0.00016 -0.00021 1.92083 A18 1.86007 0.00002 -0.00007 0.00048 0.00040 1.86047 A19 2.18600 0.00001 0.00004 0.00002 0.00007 2.18607 A20 2.02071 -0.00009 -0.00007 -0.00045 -0.00053 2.02018 A21 2.07639 0.00008 0.00004 0.00042 0.00046 2.07685 A22 2.12693 0.00001 -0.00012 0.00013 0.00000 2.12693 A23 2.12267 0.00003 0.00014 0.00009 0.00023 2.12290 A24 2.03357 -0.00004 -0.00001 -0.00021 -0.00023 2.03334 D1 3.13488 -0.00001 0.00082 -0.00068 0.00014 3.13501 D2 -0.01233 0.00001 0.00067 0.00004 0.00071 -0.01162 D3 0.00781 0.00000 0.00011 -0.00012 -0.00001 0.00780 D4 -3.13940 0.00001 -0.00004 0.00060 0.00057 -3.13883 D5 -2.07149 -0.00001 -0.00407 -0.00028 -0.00435 -2.07584 D6 0.06475 -0.00003 -0.00381 -0.00067 -0.00447 0.06028 D7 2.10372 -0.00001 -0.00404 -0.00023 -0.00427 2.09946 D8 1.05599 -0.00001 -0.00338 -0.00082 -0.00419 1.05180 D9 -3.09096 -0.00003 -0.00311 -0.00121 -0.00432 -3.09528 D10 -1.05198 -0.00001 -0.00335 -0.00077 -0.00411 -1.05610 D11 -3.08187 -0.00001 0.00075 -0.00212 -0.00138 -3.08324 D12 -0.96373 -0.00002 0.00058 -0.00228 -0.00170 -0.96543 D13 1.05839 0.00001 0.00062 -0.00170 -0.00108 1.05731 D14 1.05838 0.00001 0.00062 -0.00170 -0.00108 1.05730 D15 -3.10666 0.00000 0.00045 -0.00186 -0.00141 -3.10807 D16 -1.08455 0.00003 0.00049 -0.00128 -0.00079 -1.08533 D17 -0.96373 -0.00002 0.00058 -0.00228 -0.00170 -0.96543 D18 1.15441 -0.00004 0.00041 -0.00244 -0.00203 1.15238 D19 -3.10666 0.00000 0.00045 -0.00186 -0.00141 -3.10807 D20 -2.07131 -0.00001 -0.00413 -0.00031 -0.00444 -2.07574 D21 1.05615 -0.00001 -0.00343 -0.00084 -0.00427 1.05188 D22 2.10391 -0.00001 -0.00410 -0.00026 -0.00436 2.09955 D23 -1.05182 -0.00001 -0.00340 -0.00079 -0.00419 -1.05602 D24 0.06493 -0.00003 -0.00387 -0.00069 -0.00456 0.06037 D25 -3.09080 -0.00003 -0.00317 -0.00123 -0.00439 -3.09520 D26 3.13485 -0.00001 0.00083 -0.00067 0.00015 3.13500 D27 -0.01236 0.00001 0.00068 0.00005 0.00073 -0.01163 D28 0.00781 0.00000 0.00011 -0.00012 -0.00001 0.00780 D29 -3.13940 0.00001 -0.00004 0.00060 0.00057 -3.13883 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010523 0.001800 NO RMS Displacement 0.003401 0.001200 NO Predicted change in Energy=-8.127186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935082 -0.336090 -0.111524 2 6 0 -2.873699 0.601759 0.020936 3 6 0 -0.571529 -0.295155 0.521827 4 6 0 0.571551 -0.295820 -0.521456 5 6 0 1.935103 -0.335844 0.111954 6 6 0 2.873639 0.601922 -0.021669 7 1 0 -2.142692 -1.208471 -0.734694 8 1 0 -3.840887 0.518555 -0.467732 9 1 0 -2.711649 1.489689 0.629207 10 1 0 -0.480300 0.591322 1.161393 11 1 0 -0.445399 -1.170502 1.177716 12 1 0 0.445465 -1.172045 -1.176179 13 1 0 0.480280 0.589803 -1.162200 14 1 0 2.142783 -1.207423 0.736222 15 1 0 3.840827 0.519417 0.467118 16 1 0 2.711521 1.489073 -0.631058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333458 0.000000 3 C 1.504023 2.520979 0.000000 4 C 2.540251 3.601331 1.547602 0.000000 5 C 3.876632 4.900200 2.540248 1.504023 0.000000 6 C 4.900177 5.747496 3.601294 2.520979 1.333458 7 H 1.092013 2.093390 2.209422 2.871501 4.255198 8 H 2.118820 1.086818 3.511418 4.487283 5.867546 9 H 2.117831 1.088426 2.788783 3.910431 5.019206 10 H 2.144015 2.651246 1.096909 2.173797 2.791976 11 H 2.139518 3.221132 1.101059 2.164819 2.738484 12 H 2.738487 3.949217 2.164818 1.101059 2.139520 13 H 2.791982 3.556561 2.173798 1.096909 2.144015 14 H 4.255217 5.380508 2.871531 2.209421 1.092013 15 H 5.867524 6.729838 4.487250 3.511418 2.118819 16 H 5.019168 5.692723 3.910374 2.788785 2.117831 6 7 8 9 10 6 C 0.000000 7 H 5.380474 0.000000 8 H 6.729843 2.436751 0.000000 9 H 5.692733 3.076362 1.849745 0.000000 10 H 3.556495 3.098056 3.735357 2.463575 0.000000 11 H 3.949180 2.557256 4.133976 3.537424 1.762246 12 H 3.221162 2.625793 4.661849 4.506841 3.070952 13 H 2.651250 3.208820 4.377196 3.769263 2.514319 14 H 2.093390 4.530882 6.342934 5.554401 3.208866 15 H 1.086818 6.342905 7.738390 6.625907 4.377137 16 H 1.088426 5.554355 6.625906 5.567678 3.769159 11 12 13 14 15 11 H 0.000000 12 H 2.516836 0.000000 13 H 3.070954 1.762247 0.000000 14 H 2.625826 2.557228 3.098055 0.000000 15 H 4.661814 4.134000 3.735360 2.436750 0.000000 16 H 4.506788 3.537473 2.463582 3.076363 1.849745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934755 -0.337795 -0.117366 2 6 0 -2.873728 0.600005 0.012899 3 6 0 -0.573053 -0.297268 0.519982 4 6 0 0.573064 -0.297362 -0.519964 5 6 0 1.934762 -0.337793 0.117397 6 6 0 2.873710 0.600022 -0.012947 7 1 0 -2.140571 -1.209809 -0.741644 8 1 0 -3.839489 0.517112 -0.478636 9 1 0 -2.713428 1.487577 0.622154 10 1 0 -0.483665 0.588837 1.160324 11 1 0 -0.448861 -1.172998 1.175729 12 1 0 0.448863 -1.173204 -1.175559 13 1 0 0.483686 0.588634 -1.160458 14 1 0 2.140596 -1.209740 0.741762 15 1 0 3.839466 0.517206 0.478612 16 1 0 2.713394 1.487530 -0.622291 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7653708 1.3836099 1.3458409 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 211.6698966265 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= 20574875. SCF Done: E(RB+HF-LYP) = -234.611790442 A.U. after 7 cycles Convg = 0.9370D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051565 0.000008189 -0.000045985 2 6 0.000017223 -0.000008973 0.000000887 3 6 0.000039180 -0.000016470 0.000098976 4 6 -0.000039217 -0.000016496 -0.000098832 5 6 0.000051555 0.000008240 0.000046036 6 6 -0.000017048 -0.000009083 -0.000001160 7 1 0.000023521 -0.000010352 -0.000004702 8 1 -0.000016048 0.000008907 -0.000009699 9 1 -0.000008965 0.000009475 -0.000000001 10 1 -0.000002929 0.000004381 -0.000025073 11 1 -0.000006822 0.000004786 -0.000014990 12 1 0.000006919 0.000004815 0.000014770 13 1 0.000002865 0.000004457 0.000025159 14 1 -0.000023630 -0.000010219 0.000004944 15 1 0.000016065 0.000008874 0.000009646 16 1 0.000008896 0.000009468 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098976 RMS 0.000028169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046148 RMS 0.000013096 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.19D+00 RLast= 1.57D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00237 0.00251 0.00649 0.01705 0.01734 Eigenvalues --- 0.03137 0.03199 0.03199 0.03280 0.04024 Eigenvalues --- 0.04055 0.04851 0.05390 0.09216 0.09342 Eigenvalues --- 0.12805 0.12845 0.14750 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16086 0.21600 0.21943 Eigenvalues --- 0.22000 0.22065 0.27200 0.30082 0.31467 Eigenvalues --- 0.34913 0.35177 0.35562 0.35562 0.36354 Eigenvalues --- 0.36426 0.36655 0.36715 0.36803 0.37921 Eigenvalues --- 0.62921 0.682001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.56807921D-08. Quartic linear search produced a step of 0.22686. Iteration 1 RMS(Cart)= 0.00077878 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00001 0.00001 0.00000 0.00000 2.51987 R2 2.84219 0.00005 0.00013 0.00008 0.00020 2.84240 R3 2.06361 0.00000 -0.00001 0.00002 0.00000 2.06361 R4 2.05379 0.00002 0.00002 0.00003 0.00005 2.05383 R5 2.05683 0.00001 0.00000 0.00003 0.00002 2.05685 R6 2.92454 0.00002 0.00002 0.00007 0.00009 2.92463 R7 2.07286 -0.00001 -0.00003 -0.00002 -0.00005 2.07281 R8 2.08070 -0.00001 -0.00003 -0.00003 -0.00006 2.08065 R9 2.84219 0.00005 0.00013 0.00008 0.00020 2.84240 R10 2.08070 -0.00001 -0.00003 -0.00003 -0.00005 2.08064 R11 2.07286 -0.00001 -0.00003 -0.00002 -0.00005 2.07281 R12 2.51987 0.00001 0.00001 0.00000 0.00000 2.51987 R13 2.06360 0.00000 -0.00001 0.00002 0.00000 2.06361 R14 2.05379 0.00002 0.00002 0.00003 0.00005 2.05383 R15 2.05683 0.00001 0.00000 0.00003 0.00002 2.05685 A1 2.18607 0.00000 0.00002 -0.00002 0.00000 2.18607 A2 2.07685 0.00002 0.00010 0.00011 0.00021 2.07706 A3 2.02018 -0.00002 -0.00012 -0.00009 -0.00021 2.01997 A4 2.12693 0.00001 0.00000 0.00007 0.00008 2.12701 A5 2.12290 0.00000 0.00005 -0.00001 0.00004 2.12294 A6 2.03335 -0.00001 -0.00005 -0.00006 -0.00012 2.03323 A7 1.96681 -0.00002 -0.00003 -0.00015 -0.00018 1.96663 A8 1.92083 0.00001 -0.00005 0.00003 -0.00002 1.92081 A9 1.91035 0.00001 -0.00006 0.00005 -0.00001 1.91034 A10 1.90919 0.00000 0.00002 -0.00005 -0.00003 1.90916 A11 1.89296 0.00000 0.00004 -0.00001 0.00003 1.89299 A12 1.86047 0.00001 0.00009 0.00014 0.00023 1.86070 A13 1.96680 -0.00002 -0.00003 -0.00015 -0.00018 1.96663 A14 1.89296 0.00000 0.00004 -0.00001 0.00003 1.89299 A15 1.90919 0.00000 0.00002 -0.00005 -0.00003 1.90916 A16 1.91035 0.00000 -0.00006 0.00005 -0.00001 1.91034 A17 1.92083 0.00001 -0.00005 0.00003 -0.00002 1.92081 A18 1.86047 0.00001 0.00009 0.00014 0.00023 1.86070 A19 2.18607 0.00000 0.00002 -0.00002 0.00000 2.18607 A20 2.02018 -0.00002 -0.00012 -0.00009 -0.00021 2.01997 A21 2.07685 0.00002 0.00010 0.00011 0.00021 2.07706 A22 2.12693 0.00001 0.00000 0.00008 0.00008 2.12701 A23 2.12290 0.00000 0.00005 -0.00001 0.00004 2.12294 A24 2.03334 -0.00001 -0.00005 -0.00006 -0.00012 2.03323 D1 3.13501 0.00000 0.00003 0.00010 0.00014 3.13515 D2 -0.01162 0.00000 0.00016 -0.00013 0.00004 -0.01158 D3 0.00780 0.00000 0.00000 -0.00004 -0.00005 0.00775 D4 -3.13883 0.00000 0.00013 -0.00027 -0.00015 -3.13898 D5 -2.07584 0.00000 -0.00099 0.00017 -0.00082 -2.07665 D6 0.06028 -0.00001 -0.00101 0.00002 -0.00099 0.05928 D7 2.09946 0.00000 -0.00097 0.00024 -0.00073 2.09873 D8 1.05180 0.00000 -0.00095 0.00032 -0.00064 1.05116 D9 -3.09528 -0.00001 -0.00098 0.00017 -0.00081 -3.09609 D10 -1.05610 0.00000 -0.00093 0.00038 -0.00055 -1.05665 D11 -3.08324 0.00000 -0.00031 0.00089 0.00058 -3.08266 D12 -0.96543 0.00000 -0.00039 0.00086 0.00047 -0.96496 D13 1.05731 0.00001 -0.00025 0.00100 0.00075 1.05806 D14 1.05730 0.00001 -0.00024 0.00100 0.00075 1.05806 D15 -3.10807 0.00000 -0.00032 0.00096 0.00064 -3.10743 D16 -1.08533 0.00001 -0.00018 0.00110 0.00092 -1.08441 D17 -0.96543 0.00000 -0.00039 0.00086 0.00047 -0.96496 D18 1.15238 -0.00001 -0.00046 0.00083 0.00036 1.15275 D19 -3.10807 0.00000 -0.00032 0.00096 0.00064 -3.10743 D20 -2.07574 0.00000 -0.00101 0.00016 -0.00085 -2.07659 D21 1.05188 0.00000 -0.00097 0.00031 -0.00066 1.05121 D22 2.09955 0.00000 -0.00099 0.00023 -0.00076 2.09879 D23 -1.05602 0.00000 -0.00095 0.00037 -0.00058 -1.05659 D24 0.06037 -0.00001 -0.00103 0.00001 -0.00102 0.05934 D25 -3.09520 -0.00001 -0.00100 0.00016 -0.00084 -3.09604 D26 3.13500 0.00000 0.00003 0.00011 0.00014 3.13514 D27 -0.01163 0.00000 0.00017 -0.00012 0.00004 -0.01159 D28 0.00780 0.00000 0.00000 -0.00004 -0.00005 0.00775 D29 -3.13883 0.00000 0.00013 -0.00027 -0.00014 -3.13898 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-7.347199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935082 -0.336024 -0.111735 2 6 0 -2.874228 0.601245 0.021109 3 6 0 -0.571535 -0.294682 0.521861 4 6 0 0.571554 -0.295336 -0.521483 5 6 0 1.935101 -0.335770 0.112170 6 6 0 2.874173 0.601406 -0.021851 7 1 0 -2.141991 -1.208351 -0.735215 8 1 0 -3.841397 0.517787 -0.467607 9 1 0 -2.712764 1.488975 0.629847 10 1 0 -0.480542 0.592026 1.161098 11 1 0 -0.445310 -1.169898 1.177858 12 1 0 0.445376 -1.171421 -1.176328 13 1 0 0.480513 0.590526 -1.161884 14 1 0 2.142076 -1.207291 0.736755 15 1 0 3.841344 0.518645 0.466979 16 1 0 2.712644 1.488352 -0.631714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333460 0.000000 3 C 1.504131 2.521077 0.000000 4 C 2.540231 3.601621 1.547650 0.000000 5 C 3.876654 4.900605 2.540229 1.504131 0.000000 6 C 4.900590 5.748561 3.601597 2.521077 1.333460 7 H 1.092014 2.093522 2.209381 2.870994 4.254661 8 H 2.118886 1.086842 3.511574 4.487562 5.867933 9 H 2.117866 1.088438 2.788898 3.911020 5.019994 10 H 2.144077 2.651300 1.096884 2.173797 2.792201 11 H 2.139583 3.220972 1.101030 2.164862 2.738214 12 H 2.738216 3.949173 2.164861 1.101030 2.139583 13 H 2.792204 3.557228 2.173797 1.096884 2.144077 14 H 4.254674 5.380172 2.871014 2.209380 1.092014 15 H 5.867918 6.730864 4.487540 3.511574 2.118886 16 H 5.019968 5.694407 3.910982 2.788899 2.117866 6 7 8 9 10 6 C 0.000000 7 H 5.380149 0.000000 8 H 6.730867 2.437037 0.000000 9 H 5.694414 3.076482 1.849709 0.000000 10 H 3.557185 3.098027 3.735444 2.463648 0.000000 11 H 3.949149 2.557353 4.133914 3.537127 1.762355 12 H 3.220991 2.624960 4.661774 4.507086 3.070932 13 H 2.651302 3.208665 4.377924 3.770216 2.513936 14 H 2.093522 4.529893 6.342581 5.554345 3.208696 15 H 1.086842 6.342562 7.739378 6.627549 4.377886 16 H 1.088438 5.554314 6.627548 5.570152 3.770147 11 12 13 14 15 11 H 0.000000 12 H 2.517044 0.000000 13 H 3.070933 1.762356 0.000000 14 H 2.624982 2.557335 3.098026 0.000000 15 H 4.661751 4.133930 3.735445 2.437036 0.000000 16 H 4.507051 3.537159 2.463652 3.076482 1.849709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934750 -0.337732 -0.117644 2 6 0 -2.874257 0.599486 0.012995 3 6 0 -0.573076 -0.296813 0.519992 4 6 0 0.573083 -0.296874 -0.519980 5 6 0 1.934756 -0.337731 0.117663 6 6 0 2.874245 0.599497 -0.013026 7 1 0 -2.139847 -1.209678 -0.742255 8 1 0 -3.839985 0.516351 -0.478618 9 1 0 -2.714562 1.486844 0.622740 10 1 0 -0.483940 0.589508 1.160027 11 1 0 -0.448808 -1.172426 1.175831 12 1 0 0.448810 -1.172561 -1.175720 13 1 0 0.483954 0.589375 -1.160114 14 1 0 2.139864 -1.209633 0.742332 15 1 0 3.839970 0.516412 0.478601 16 1 0 2.714540 1.486814 -0.622829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7738584 1.3832615 1.3456357 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 211.6636543205 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= 20574875. SCF Done: E(RB+HF-LYP) = -234.611790524 A.U. after 6 cycles Convg = 0.6154D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001420 0.000006149 0.000001240 2 6 0.000000020 -0.000009889 -0.000004891 3 6 -0.000006195 -0.000002639 -0.000000340 4 6 0.000006225 -0.000002596 0.000000383 5 6 0.000001376 0.000006153 -0.000001196 6 6 0.000000047 -0.000009979 0.000004740 7 1 0.000004232 0.000000309 -0.000009879 8 1 0.000000617 0.000002387 -0.000008826 9 1 -0.000000286 0.000002310 -0.000005770 10 1 -0.000000242 0.000001456 -0.000001351 11 1 -0.000005032 -0.000000144 -0.000000068 12 1 0.000005081 -0.000000119 -0.000000051 13 1 0.000000196 0.000001492 0.000001416 14 1 -0.000004295 0.000000414 0.000010024 15 1 -0.000000587 0.000002372 0.000008794 16 1 0.000000264 0.000002324 0.000005776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010024 RMS 0.000004464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004677 RMS 0.000001804 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.13D+00 RLast= 3.42D-03 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00260 0.00649 0.01706 0.01764 Eigenvalues --- 0.03128 0.03199 0.03199 0.03320 0.04026 Eigenvalues --- 0.04054 0.04825 0.05390 0.09191 0.09341 Eigenvalues --- 0.12745 0.12844 0.14374 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16124 0.21592 0.21943 Eigenvalues --- 0.22000 0.22091 0.27247 0.30566 0.31467 Eigenvalues --- 0.34929 0.35177 0.35562 0.35584 0.36354 Eigenvalues --- 0.36448 0.36655 0.36735 0.36803 0.37614 Eigenvalues --- 0.62921 0.688601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80005735D-08. Quartic linear search produced a step of 0.08038. Iteration 1 RMS(Cart)= 0.00075219 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00000 0.00000 -0.00001 -0.00001 2.51987 R2 2.84240 0.00000 0.00002 -0.00001 0.00000 2.84240 R3 2.06361 0.00000 0.00000 0.00001 0.00001 2.06361 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.05685 0.00000 0.00000 0.00000 0.00001 2.05686 R6 2.92463 0.00000 0.00001 -0.00003 -0.00002 2.92462 R7 2.07281 0.00000 0.00000 0.00001 0.00001 2.07281 R8 2.08065 0.00000 0.00000 0.00001 0.00001 2.08065 R9 2.84240 0.00000 0.00002 -0.00002 0.00000 2.84240 R10 2.08064 0.00000 0.00000 0.00001 0.00001 2.08065 R11 2.07281 0.00000 0.00000 0.00001 0.00001 2.07282 R12 2.51987 0.00000 0.00000 -0.00001 -0.00001 2.51987 R13 2.06361 0.00000 0.00000 0.00001 0.00001 2.06361 R14 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05685 0.00000 0.00000 0.00000 0.00001 2.05686 A1 2.18607 0.00000 0.00000 0.00001 0.00001 2.18608 A2 2.07706 0.00000 0.00002 0.00000 0.00002 2.07708 A3 2.01997 0.00000 -0.00002 -0.00001 -0.00003 2.01995 A4 2.12701 0.00000 0.00001 0.00001 0.00001 2.12702 A5 2.12294 0.00000 0.00000 -0.00001 0.00000 2.12294 A6 2.03323 0.00000 -0.00001 0.00000 -0.00001 2.03322 A7 1.96663 0.00000 -0.00001 0.00003 0.00001 1.96664 A8 1.92081 0.00000 0.00000 -0.00001 -0.00001 1.92080 A9 1.91034 0.00000 0.00000 -0.00003 -0.00003 1.91031 A10 1.90916 0.00000 0.00000 0.00002 0.00002 1.90918 A11 1.89299 0.00000 0.00000 0.00001 0.00001 1.89300 A12 1.86070 0.00000 0.00002 -0.00003 -0.00001 1.86070 A13 1.96663 0.00000 -0.00001 0.00003 0.00001 1.96664 A14 1.89299 0.00000 0.00000 0.00001 0.00001 1.89300 A15 1.90916 0.00000 0.00000 0.00002 0.00002 1.90918 A16 1.91034 0.00000 0.00000 -0.00003 -0.00003 1.91031 A17 1.92081 0.00000 0.00000 -0.00001 -0.00001 1.92080 A18 1.86070 0.00000 0.00002 -0.00003 -0.00001 1.86070 A19 2.18607 0.00000 0.00000 0.00001 0.00001 2.18608 A20 2.01997 0.00000 -0.00002 -0.00001 -0.00003 2.01995 A21 2.07706 0.00000 0.00002 0.00000 0.00002 2.07708 A22 2.12701 0.00000 0.00001 0.00001 0.00001 2.12702 A23 2.12294 0.00000 0.00000 -0.00001 0.00000 2.12294 A24 2.03323 0.00000 -0.00001 0.00000 -0.00001 2.03322 D1 3.13515 0.00000 0.00001 0.00001 0.00002 3.13517 D2 -0.01158 0.00000 0.00000 0.00009 0.00009 -0.01149 D3 0.00775 0.00000 0.00000 0.00002 0.00001 0.00777 D4 -3.13898 0.00000 -0.00001 0.00010 0.00008 -3.13889 D5 -2.07665 0.00000 -0.00007 -0.00075 -0.00082 -2.07747 D6 0.05928 0.00000 -0.00008 -0.00071 -0.00079 0.05849 D7 2.09873 0.00000 -0.00006 -0.00076 -0.00082 2.09791 D8 1.05116 0.00000 -0.00005 -0.00076 -0.00081 1.05035 D9 -3.09609 0.00000 -0.00007 -0.00072 -0.00079 -3.09688 D10 -1.05665 0.00000 -0.00004 -0.00077 -0.00082 -1.05746 D11 -3.08266 0.00000 0.00005 -0.00068 -0.00063 -3.08329 D12 -0.96496 0.00000 0.00004 -0.00069 -0.00065 -0.96561 D13 1.05806 0.00000 0.00006 -0.00070 -0.00064 1.05742 D14 1.05806 0.00000 0.00006 -0.00070 -0.00064 1.05741 D15 -3.10743 0.00000 0.00005 -0.00071 -0.00066 -3.10809 D16 -1.08441 0.00000 0.00007 -0.00073 -0.00065 -1.08507 D17 -0.96496 0.00000 0.00004 -0.00069 -0.00065 -0.96561 D18 1.15275 0.00000 0.00003 -0.00070 -0.00067 1.15208 D19 -3.10743 0.00000 0.00005 -0.00071 -0.00066 -3.10809 D20 -2.07659 0.00000 -0.00007 -0.00078 -0.00085 -2.07744 D21 1.05121 0.00000 -0.00005 -0.00078 -0.00084 1.05037 D22 2.09879 0.00000 -0.00006 -0.00079 -0.00085 2.09794 D23 -1.05659 0.00000 -0.00005 -0.00079 -0.00084 -1.05743 D24 0.05934 0.00000 -0.00008 -0.00074 -0.00082 0.05852 D25 -3.09604 0.00000 -0.00007 -0.00074 -0.00081 -3.09685 D26 3.13514 0.00000 0.00001 0.00001 0.00002 3.13516 D27 -0.01159 0.00000 0.00000 0.00009 0.00009 -0.01149 D28 0.00775 0.00000 0.00000 0.00002 0.00001 0.00777 D29 -3.13898 0.00000 -0.00001 0.00010 0.00008 -3.13889 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-1.653902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935073 -0.335763 -0.112131 2 6 0 -2.874374 0.601237 0.021460 3 6 0 -0.571641 -0.294859 0.521742 4 6 0 0.571657 -0.295503 -0.521357 5 6 0 1.935090 -0.335502 0.112570 6 6 0 2.874323 0.601396 -0.022210 7 1 0 -2.141733 -1.207522 -0.736496 8 1 0 -3.841456 0.518124 -0.467491 9 1 0 -2.713115 1.488436 0.631030 10 1 0 -0.480605 0.591667 1.161230 11 1 0 -0.445758 -1.170268 1.177551 12 1 0 0.445825 -1.171773 -1.176026 13 1 0 0.480568 0.590185 -1.161997 14 1 0 2.141811 -1.206449 0.738047 15 1 0 3.841408 0.518977 0.466851 16 1 0 2.713003 1.487806 -0.632912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333455 0.000000 3 C 1.504132 2.521081 0.000000 4 C 2.540233 3.601933 1.547640 0.000000 5 C 3.876680 4.900686 2.540231 1.504132 0.000000 6 C 4.900678 5.748863 3.601920 2.521081 1.333455 7 H 1.092018 2.093530 2.209367 2.870635 4.254623 8 H 2.118891 1.086843 3.511582 4.487812 5.868017 9 H 2.117863 1.088441 2.788905 3.911542 5.020096 10 H 2.144074 2.651282 1.096886 2.173804 2.791937 11 H 2.139565 3.220707 1.101033 2.164864 2.738513 12 H 2.738514 3.949843 2.164863 1.101033 2.139565 13 H 2.791939 3.557574 2.173804 1.096886 2.144074 14 H 4.254630 5.379901 2.870646 2.209367 1.092018 15 H 5.868010 6.731038 4.487800 3.511582 2.118891 16 H 5.020082 5.694997 3.911522 2.788906 2.117863 6 7 8 9 10 6 C 0.000000 7 H 5.379889 0.000000 8 H 6.731040 2.437063 0.000000 9 H 5.695001 3.076491 1.849705 0.000000 10 H 3.557551 3.098030 3.735433 2.463617 0.000000 11 H 3.949830 2.557595 4.133715 3.536708 1.762356 12 H 3.220718 2.624866 4.662462 4.507889 3.070954 13 H 2.651283 3.207688 4.378062 3.771129 2.514208 14 H 2.093530 4.530234 6.342472 5.553752 3.207705 15 H 1.086843 6.342462 7.739470 6.627864 4.378041 16 H 1.088441 5.553735 6.627863 5.571383 3.771093 11 12 13 14 15 11 H 0.000000 12 H 2.516793 0.000000 13 H 3.070954 1.762356 0.000000 14 H 2.624878 2.557586 3.098029 0.000000 15 H 4.662450 4.133723 3.735434 2.437062 0.000000 16 H 4.507871 3.536725 2.463619 3.076491 1.849705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934736 -0.337486 -0.118113 2 6 0 -2.874404 0.599461 0.013259 3 6 0 -0.573199 -0.297017 0.519847 4 6 0 0.573203 -0.297050 -0.519840 5 6 0 1.934739 -0.337485 0.118123 6 6 0 2.874398 0.599467 -0.013276 7 1 0 -2.139560 -1.208850 -0.743632 8 1 0 -3.840027 0.516681 -0.478624 9 1 0 -2.714937 1.486277 0.623858 10 1 0 -0.484043 0.589109 1.160153 11 1 0 -0.449297 -1.172837 1.175485 12 1 0 0.449297 -1.172910 -1.175425 13 1 0 0.484051 0.589038 -1.160199 14 1 0 2.139569 -1.208826 0.743672 15 1 0 3.840019 0.516714 0.478615 16 1 0 2.714924 1.486261 -0.623906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7747469 1.3831436 1.3455703 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 211.6619637473 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= 20574875. SCF Done: E(RB+HF-LYP) = -234.611790552 A.U. after 7 cycles Convg = 0.1678D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004257 0.000000289 -0.000003829 2 6 -0.000001193 -0.000001304 -0.000007520 3 6 -0.000007270 -0.000000567 0.000000648 4 6 0.000007228 -0.000000551 -0.000000643 5 6 -0.000004234 0.000000315 0.000003863 6 6 0.000001256 -0.000001323 0.000007425 7 1 0.000000883 0.000000226 -0.000005177 8 1 0.000001233 0.000000409 -0.000008106 9 1 -0.000001227 -0.000000120 -0.000005478 10 1 -0.000002082 0.000000878 -0.000002050 11 1 -0.000000868 0.000000151 -0.000000157 12 1 0.000000900 0.000000164 0.000000085 13 1 0.000002062 0.000000893 0.000002091 14 1 -0.000000918 0.000000267 0.000005267 15 1 -0.000001241 0.000000403 0.000008080 16 1 0.000001213 -0.000000129 0.000005500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008106 RMS 0.000003430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002138 RMS 0.000000750 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.70D+00 RLast= 3.46D-03 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00238 0.00258 0.00649 0.01706 0.01761 Eigenvalues --- 0.03122 0.03199 0.03199 0.03334 0.04026 Eigenvalues --- 0.04057 0.04837 0.05390 0.09182 0.09341 Eigenvalues --- 0.12764 0.12844 0.14373 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16054 0.21580 0.21943 Eigenvalues --- 0.22000 0.22107 0.27160 0.30720 0.31467 Eigenvalues --- 0.34909 0.35177 0.35562 0.35586 0.36354 Eigenvalues --- 0.36421 0.36655 0.36699 0.36803 0.37392 Eigenvalues --- 0.62921 0.688901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.00397. Iteration 1 RMS(Cart)= 0.00019455 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00000 0.00000 0.00000 0.00000 2.51986 R2 2.84240 0.00000 0.00000 -0.00001 -0.00001 2.84239 R3 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R6 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R7 2.07281 0.00000 0.00000 0.00000 0.00000 2.07282 R8 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 R9 2.84240 0.00000 0.00000 -0.00001 -0.00001 2.84239 R10 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 R11 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R12 2.51987 0.00000 0.00000 0.00000 0.00000 2.51986 R13 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R15 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 A1 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A2 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A3 2.01995 0.00000 0.00000 0.00000 0.00000 2.01995 A4 2.12702 0.00000 0.00000 0.00001 0.00001 2.12703 A5 2.12294 0.00000 0.00000 0.00000 0.00000 2.12293 A6 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 A7 1.96664 0.00000 0.00000 0.00000 0.00000 1.96664 A8 1.92080 0.00000 0.00000 0.00000 0.00000 1.92080 A9 1.91031 0.00000 0.00000 0.00001 0.00001 1.91032 A10 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A11 1.89300 0.00000 0.00000 -0.00001 -0.00001 1.89299 A12 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A13 1.96664 0.00000 0.00000 0.00000 0.00000 1.96664 A14 1.89300 0.00000 0.00000 -0.00001 -0.00001 1.89299 A15 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A16 1.91031 0.00000 0.00000 0.00001 0.00001 1.91032 A17 1.92080 0.00000 0.00000 0.00000 0.00000 1.92080 A18 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A19 2.18608 0.00000 0.00000 0.00000 0.00000 2.18608 A20 2.01995 0.00000 0.00000 0.00000 0.00000 2.01995 A21 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A22 2.12702 0.00000 0.00000 0.00001 0.00001 2.12703 A23 2.12294 0.00000 0.00000 0.00000 0.00000 2.12293 A24 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 D1 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D2 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01148 D3 0.00777 0.00000 0.00000 0.00000 0.00000 0.00776 D4 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D5 -2.07747 0.00000 0.00000 -0.00015 -0.00015 -2.07762 D6 0.05849 0.00000 0.00000 -0.00015 -0.00015 0.05834 D7 2.09791 0.00000 0.00000 -0.00015 -0.00015 2.09776 D8 1.05035 0.00000 0.00000 -0.00014 -0.00014 1.05020 D9 -3.09688 0.00000 0.00000 -0.00014 -0.00014 -3.09702 D10 -1.05746 0.00000 0.00000 -0.00013 -0.00014 -1.05760 D11 -3.08329 0.00000 0.00000 0.00022 0.00022 -3.08307 D12 -0.96561 0.00000 0.00000 0.00022 0.00022 -0.96539 D13 1.05742 0.00000 0.00000 0.00021 0.00021 1.05763 D14 1.05741 0.00000 0.00000 0.00021 0.00021 1.05763 D15 -3.10809 0.00000 0.00000 0.00022 0.00022 -3.10787 D16 -1.08507 0.00000 0.00000 0.00021 0.00021 -1.08486 D17 -0.96561 0.00000 0.00000 0.00022 0.00022 -0.96539 D18 1.15208 0.00000 0.00000 0.00023 0.00022 1.15230 D19 -3.10809 0.00000 0.00000 0.00022 0.00022 -3.10787 D20 -2.07744 0.00000 0.00000 -0.00016 -0.00017 -2.07760 D21 1.05037 0.00000 0.00000 -0.00015 -0.00015 1.05022 D22 2.09794 0.00000 0.00000 -0.00016 -0.00016 2.09778 D23 -1.05743 0.00000 0.00000 -0.00015 -0.00015 -1.05758 D24 0.05852 0.00000 0.00000 -0.00016 -0.00017 0.05836 D25 -3.09685 0.00000 0.00000 -0.00015 -0.00015 -3.09700 D26 3.13516 0.00000 0.00000 0.00001 0.00001 3.13518 D27 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01148 D28 0.00777 0.00000 0.00000 0.00000 0.00000 0.00776 D29 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13890 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-9.912688D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5476 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,11) 1.101 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5041 -DE/DX = 0.0 ! ! R10 R(4,12) 1.101 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0969 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.092 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2531 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0078 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.7345 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8694 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6353 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4947 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.6802 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.0537 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.4526 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.3881 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.461 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6101 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6801 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.4609 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3881 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4526 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.0537 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6101 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2532 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7345 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.0077 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8694 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6353 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4947 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.6319 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.6583 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.445 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.8453 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -119.0303 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 3.3513 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 120.2011 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 60.1804 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -177.438 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -60.5882 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.6595 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -55.3251 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 60.5854 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 60.5854 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -178.0803 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -62.1697 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -55.3251 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 66.0092 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -178.0802 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.0284 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.182 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 120.203 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -60.5865 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.3531 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -177.4364 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.6317 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.6586 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.4449 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935073 -0.335763 -0.112131 2 6 0 -2.874374 0.601237 0.021460 3 6 0 -0.571641 -0.294859 0.521742 4 6 0 0.571657 -0.295503 -0.521357 5 6 0 1.935090 -0.335502 0.112570 6 6 0 2.874323 0.601396 -0.022210 7 1 0 -2.141733 -1.207522 -0.736496 8 1 0 -3.841456 0.518124 -0.467491 9 1 0 -2.713115 1.488436 0.631030 10 1 0 -0.480605 0.591667 1.161230 11 1 0 -0.445758 -1.170268 1.177551 12 1 0 0.445825 -1.171773 -1.176026 13 1 0 0.480568 0.590185 -1.161997 14 1 0 2.141811 -1.206449 0.738047 15 1 0 3.841408 0.518977 0.466851 16 1 0 2.713003 1.487806 -0.632912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333455 0.000000 3 C 1.504132 2.521081 0.000000 4 C 2.540233 3.601933 1.547640 0.000000 5 C 3.876680 4.900686 2.540231 1.504132 0.000000 6 C 4.900678 5.748863 3.601920 2.521081 1.333455 7 H 1.092018 2.093530 2.209367 2.870635 4.254623 8 H 2.118891 1.086843 3.511582 4.487812 5.868017 9 H 2.117863 1.088441 2.788905 3.911542 5.020096 10 H 2.144074 2.651282 1.096886 2.173804 2.791937 11 H 2.139565 3.220707 1.101033 2.164864 2.738513 12 H 2.738514 3.949843 2.164863 1.101033 2.139565 13 H 2.791939 3.557574 2.173804 1.096886 2.144074 14 H 4.254630 5.379901 2.870646 2.209367 1.092018 15 H 5.868010 6.731038 4.487800 3.511582 2.118891 16 H 5.020082 5.694997 3.911522 2.788906 2.117863 6 7 8 9 10 6 C 0.000000 7 H 5.379889 0.000000 8 H 6.731040 2.437063 0.000000 9 H 5.695001 3.076491 1.849705 0.000000 10 H 3.557551 3.098030 3.735433 2.463617 0.000000 11 H 3.949830 2.557595 4.133715 3.536708 1.762356 12 H 3.220718 2.624866 4.662462 4.507889 3.070954 13 H 2.651283 3.207688 4.378062 3.771129 2.514208 14 H 2.093530 4.530234 6.342472 5.553752 3.207705 15 H 1.086843 6.342462 7.739470 6.627864 4.378041 16 H 1.088441 5.553735 6.627863 5.571383 3.771093 11 12 13 14 15 11 H 0.000000 12 H 2.516793 0.000000 13 H 3.070954 1.762356 0.000000 14 H 2.624878 2.557586 3.098029 0.000000 15 H 4.662450 4.133723 3.735434 2.437062 0.000000 16 H 4.507871 3.536725 2.463619 3.076491 1.849705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934736 -0.337486 -0.118113 2 6 0 -2.874404 0.599461 0.013259 3 6 0 -0.573199 -0.297017 0.519847 4 6 0 0.573203 -0.297050 -0.519840 5 6 0 1.934739 -0.337485 0.118123 6 6 0 2.874398 0.599467 -0.013276 7 1 0 -2.139560 -1.208850 -0.743632 8 1 0 -3.840027 0.516681 -0.478624 9 1 0 -2.714937 1.486277 0.623858 10 1 0 -0.484043 0.589109 1.160153 11 1 0 -0.449297 -1.172837 1.175485 12 1 0 0.449297 -1.172910 -1.175425 13 1 0 0.484051 0.589038 -1.160199 14 1 0 2.139569 -1.208826 0.743672 15 1 0 3.840019 0.516714 0.478615 16 1 0 2.714924 1.486261 -0.623906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7747469 1.3831436 1.3455703 ********************************************************************** 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 -- -10.18741 -10.18724 -10.18691 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42846 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35967 -0.33975 Alpha occ. eigenvalues -- -0.32881 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10684 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12992 0.15201 0.17362 0.18026 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20475 0.24531 0.29822 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37849 0.50008 0.50147 0.52787 Alpha virt. eigenvalues -- 0.53736 0.54770 0.58096 0.60554 0.61207 Alpha virt. eigenvalues -- 0.65033 0.67137 0.67546 0.68902 0.70423 Alpha virt. eigenvalues -- 0.71495 0.74647 0.82794 0.84882 0.85620 Alpha virt. eigenvalues -- 0.86666 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94677 0.94780 0.96687 0.98189 1.12228 Alpha virt. eigenvalues -- 1.13598 1.21559 1.24010 1.27485 1.35305 Alpha virt. eigenvalues -- 1.44352 1.48255 1.52693 1.52793 1.62137 Alpha virt. eigenvalues -- 1.68756 1.70514 1.80172 1.85688 1.86614 Alpha virt. eigenvalues -- 1.92467 1.92959 1.98325 1.99668 2.05628 Alpha virt. eigenvalues -- 2.05661 2.14772 2.18876 2.24135 2.25400 Alpha virt. eigenvalues -- 2.34339 2.35165 2.43050 2.44990 2.52968 Alpha virt. eigenvalues -- 2.60310 2.61705 2.74829 2.81624 2.86273 Alpha virt. eigenvalues -- 2.93098 4.10225 4.13141 4.18580 4.32582 Alpha virt. eigenvalues -- 4.39052 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.772230 0.687142 0.385967 -0.040661 0.004143 -0.000014 2 C 0.687142 5.004055 -0.032843 -0.001347 -0.000014 0.000002 3 C 0.385967 -0.032843 5.057206 0.350948 -0.040662 -0.001347 4 C -0.040661 -0.001347 0.350948 5.057205 0.385967 -0.032843 5 C 0.004143 -0.000014 -0.040662 0.385967 4.772230 0.687142 6 C -0.000014 0.000002 -0.001347 -0.032843 0.687142 5.004054 7 H 0.366142 -0.047006 -0.057083 -0.002067 -0.000021 -0.000001 8 H -0.024982 0.365700 0.004939 -0.000103 0.000002 0.000000 9 H -0.035137 0.368816 -0.012183 0.000173 -0.000008 -0.000001 10 H -0.037138 -0.006361 0.366394 -0.036640 0.000809 0.001449 11 H -0.033912 0.000668 0.365628 -0.046299 -0.002572 0.000131 12 H -0.002572 0.000131 -0.046299 0.365628 -0.033912 0.000669 13 H 0.000809 0.001449 -0.036640 0.366394 -0.037138 -0.006361 14 H -0.000021 -0.000001 -0.002067 -0.057082 0.366142 -0.047006 15 H 0.000002 0.000000 -0.000103 0.004939 -0.024982 0.365700 16 H -0.000008 -0.000001 0.000173 -0.012183 -0.035137 0.368816 7 8 9 10 11 12 1 C 0.366142 -0.024982 -0.035137 -0.037138 -0.033912 -0.002572 2 C -0.047006 0.365700 0.368816 -0.006361 0.000668 0.000131 3 C -0.057083 0.004939 -0.012183 0.366394 0.365628 -0.046299 4 C -0.002067 -0.000103 0.000173 -0.036640 -0.046299 0.365628 5 C -0.000021 0.000002 -0.000008 0.000809 -0.002572 -0.033912 6 C -0.000001 0.000000 -0.000001 0.001449 0.000131 0.000669 7 H 0.611352 -0.008280 0.006128 0.005277 -0.001812 0.004480 8 H -0.008280 0.568617 -0.043723 0.000060 -0.000214 0.000006 9 H 0.006128 -0.043723 0.573565 0.006860 0.000165 0.000020 10 H 0.005277 0.000060 0.006860 0.587694 -0.035367 0.005782 11 H -0.001812 -0.000214 0.000165 -0.035367 0.605666 -0.004234 12 H 0.004480 0.000006 0.000020 0.005782 -0.004234 0.605666 13 H -0.000162 -0.000044 0.000069 -0.004904 0.005782 -0.035367 14 H 0.000004 0.000000 0.000000 -0.000162 0.004480 -0.001812 15 H 0.000000 0.000000 0.000000 -0.000044 0.000006 -0.000214 16 H 0.000000 0.000000 0.000000 0.000069 0.000020 0.000165 13 14 15 16 1 C 0.000809 -0.000021 0.000002 -0.000008 2 C 0.001449 -0.000001 0.000000 -0.000001 3 C -0.036640 -0.002067 -0.000103 0.000173 4 C 0.366394 -0.057082 0.004939 -0.012183 5 C -0.037138 0.366142 -0.024982 -0.035137 6 C -0.006361 -0.047006 0.365700 0.368816 7 H -0.000162 0.000004 0.000000 0.000000 8 H -0.000044 0.000000 0.000000 0.000000 9 H 0.000069 0.000000 0.000000 0.000000 10 H -0.004904 -0.000162 -0.000044 0.000069 11 H 0.005782 0.004480 0.000006 0.000020 12 H -0.035367 -0.001812 -0.000214 0.000165 13 H 0.587694 0.005277 0.000060 0.006860 14 H 0.005277 0.611352 -0.008280 0.006128 15 H 0.000060 -0.008280 0.568617 -0.043723 16 H 0.006860 0.006128 -0.043723 0.573565 Mulliken atomic charges: 1 1 C -0.041991 2 C -0.340391 3 C -0.302028 4 C -0.302029 5 C -0.041991 6 C -0.340390 7 H 0.123048 8 H 0.138023 9 H 0.135254 10 H 0.146220 11 H 0.141865 12 H 0.141864 13 H 0.146220 14 H 0.123048 15 H 0.138023 16 H 0.135254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081057 2 C -0.067114 3 C -0.013943 4 C -0.013944 5 C 0.081057 6 C -0.067113 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 911.9900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2613 Z= 0.0000 Tot= 0.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5445 YY= -36.7712 ZZ= -39.2249 XY= 0.0000 XZ= 1.4170 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3643 YY= 1.4090 ZZ= -1.0447 XY= 0.0000 XZ= 1.4170 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.5170 ZZZ= 0.0000 XYY= -0.0001 XXY= 3.6586 XXZ= 0.0000 XZZ= 0.0002 YZZ= -0.6705 YYZ= 0.0000 XYZ= -4.5899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.4713 YYYY= -121.3240 ZZZZ= -95.4280 XXXY= 0.0008 XXXZ= 34.4435 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.4741 ZZZY= -0.0002 XXYY= -190.5928 XXZZ= -197.5789 YYZZ= -33.9873 XXYZ= -0.0001 YYXZ= -2.5370 ZZXY= 0.0001 N-N= 2.116619637473D+02 E-N=-9.652950357985D+02 KE= 2.322229112327D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||# opt fr eq rb3lyp/6-31g(d) geom=connectivity||Anti_1_DFT_OPTFREQ_kga08||0,1|C, -1.9350727402,-0.3357631477,-0.1121311708|C,-2.8743741742,0.6012369636 ,0.0214595004|C,-0.5716414957,-0.2948585221,0.5217421612|C,0.571657172 5,-0.2955031766,-0.5213571507|C,1.9350899394,-0.3355018801,0.112570473 7|C,2.8743234279,0.6013959554,-0.0222099965|H,-2.1417326681,-1.2075219 009,-0.7364958307|H,-3.8414556654,0.518123582,-0.4674913622|H,-2.71311 50182,1.488436412,0.6310298788|H,-0.4806050014,0.5916673667,1.16122952 06|H,-0.4457576118,-1.1702681105,1.177550993|H,0.4458251363,-1.1717729 667,-1.1760258121|H,0.4805684636,0.5901846994,-1.1619973018|H,2.141810 9213,-1.2064488664,0.7380467293|H,3.8414084815,0.5189768875,0.46685141 |H,2.7130028326,1.4878057042,-0.6329120423||Version=IA32W-G03RevE.01|S tate=1-A|HF=-234.6117906|RMSD=1.678e-009|RMSF=3.430e-006|Thermal=0.|Di pole=0.0000039,-0.102798,0.0000669|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 5 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:49:29 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=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; 1/10=4,30=1,46=1/3; 99//99; ------------------------ Anti_1_DFT_OPTFREQ_kga08 ------------------------ Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_1_DFT_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-1.9350727402,-0.3357631477,-0.1121311708 C,0,-2.8743741742,0.6012369636,0.0214595004 C,0,-0.5716414957,-0.2948585221,0.5217421612 C,0,0.5716571725,-0.2955031766,-0.5213571507 C,0,1.9350899394,-0.3355018801,0.1125704737 C,0,2.8743234279,0.6013959554,-0.0222099965 H,0,-2.1417326681,-1.2075219009,-0.7364958307 H,0,-3.8414556654,0.518123582,-0.4674913622 H,0,-2.7131150182,1.488436412,0.6310298788 H,0,-0.4806050014,0.5916673667,1.1612295206 H,0,-0.4457576118,-1.1702681105,1.177550993 H,0,0.4458251363,-1.1717729667,-1.1760258121 H,0,0.4805684636,0.5901846994,-1.1619973018 H,0,2.1418109213,-1.2064488664,0.7380467293 H,0,3.8414084815,0.5189768875,0.46685141 H,0,2.7130028326,1.4878057042,-0.6329120423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5041 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5476 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.101 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5041 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.101 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0969 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.092 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2531 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0078 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.7345 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8694 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.6353 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.4947 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 112.6802 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 110.0537 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.4526 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.3881 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.461 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.6101 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6801 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.4609 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.3881 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.4526 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.0537 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.6101 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 125.2532 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.7345 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.0077 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8694 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.6353 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.4947 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 179.6319 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -0.6583 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.445 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.8453 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -119.0303 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 3.3513 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) 120.2011 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 60.1804 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -177.438 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) -60.5882 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -176.6595 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -55.3251 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 60.5854 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 60.5854 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -178.0803 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -62.1697 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -55.3251 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 66.0092 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -178.0802 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -119.0284 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 60.182 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 120.203 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -60.5865 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 3.3531 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -177.4364 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 179.6317 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -0.6586 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.4449 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.8453 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935073 -0.335763 -0.112131 2 6 0 -2.874374 0.601237 0.021460 3 6 0 -0.571641 -0.294859 0.521742 4 6 0 0.571657 -0.295503 -0.521357 5 6 0 1.935090 -0.335502 0.112570 6 6 0 2.874323 0.601396 -0.022210 7 1 0 -2.141733 -1.207522 -0.736496 8 1 0 -3.841456 0.518124 -0.467491 9 1 0 -2.713115 1.488436 0.631030 10 1 0 -0.480605 0.591667 1.161230 11 1 0 -0.445758 -1.170268 1.177551 12 1 0 0.445825 -1.171773 -1.176026 13 1 0 0.480568 0.590185 -1.161997 14 1 0 2.141811 -1.206449 0.738047 15 1 0 3.841408 0.518977 0.466851 16 1 0 2.713003 1.487806 -0.632912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333455 0.000000 3 C 1.504132 2.521081 0.000000 4 C 2.540233 3.601933 1.547640 0.000000 5 C 3.876680 4.900686 2.540231 1.504132 0.000000 6 C 4.900678 5.748863 3.601920 2.521081 1.333455 7 H 1.092018 2.093530 2.209367 2.870635 4.254623 8 H 2.118891 1.086843 3.511582 4.487812 5.868017 9 H 2.117863 1.088441 2.788905 3.911542 5.020096 10 H 2.144074 2.651282 1.096886 2.173804 2.791937 11 H 2.139565 3.220707 1.101033 2.164864 2.738513 12 H 2.738514 3.949843 2.164863 1.101033 2.139565 13 H 2.791939 3.557574 2.173804 1.096886 2.144074 14 H 4.254630 5.379901 2.870646 2.209367 1.092018 15 H 5.868010 6.731038 4.487800 3.511582 2.118891 16 H 5.020082 5.694997 3.911522 2.788906 2.117863 6 7 8 9 10 6 C 0.000000 7 H 5.379889 0.000000 8 H 6.731040 2.437063 0.000000 9 H 5.695001 3.076491 1.849705 0.000000 10 H 3.557551 3.098030 3.735433 2.463617 0.000000 11 H 3.949830 2.557595 4.133715 3.536708 1.762356 12 H 3.220718 2.624866 4.662462 4.507889 3.070954 13 H 2.651283 3.207688 4.378062 3.771129 2.514208 14 H 2.093530 4.530234 6.342472 5.553752 3.207705 15 H 1.086843 6.342462 7.739470 6.627864 4.378041 16 H 1.088441 5.553735 6.627863 5.571383 3.771093 11 12 13 14 15 11 H 0.000000 12 H 2.516793 0.000000 13 H 3.070954 1.762356 0.000000 14 H 2.624878 2.557586 3.098029 0.000000 15 H 4.662450 4.133723 3.735434 2.437062 0.000000 16 H 4.507871 3.536725 2.463619 3.076491 1.849705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934736 -0.337486 -0.118113 2 6 0 -2.874404 0.599461 0.013259 3 6 0 -0.573199 -0.297017 0.519847 4 6 0 0.573203 -0.297050 -0.519840 5 6 0 1.934739 -0.337485 0.118123 6 6 0 2.874398 0.599467 -0.013276 7 1 0 -2.139560 -1.208850 -0.743632 8 1 0 -3.840027 0.516681 -0.478624 9 1 0 -2.714937 1.486277 0.623858 10 1 0 -0.484043 0.589109 1.160153 11 1 0 -0.449297 -1.172837 1.175485 12 1 0 0.449297 -1.172910 -1.175425 13 1 0 0.484051 0.589038 -1.160199 14 1 0 2.139569 -1.208826 0.743672 15 1 0 3.840019 0.516714 0.478615 16 1 0 2.714924 1.486261 -0.623906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7747469 1.3831436 1.3455703 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 211.6619637473 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: H:\COMP_MODULE_3\CONFORMERS\Anti_1_DFT_OPTFREQ_kga08.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= 20574875. SCF Done: E(RB+HF-LYP) = -234.611790552 A.U. after 1 cycles Convg = 0.1218D-08 -V/T = 2.0103 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. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.11 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 -- -10.18741 -10.18724 -10.18691 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42846 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35967 -0.33975 Alpha occ. eigenvalues -- -0.32881 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10684 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12992 0.15201 0.17362 0.18026 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20475 0.24531 0.29822 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37849 0.50008 0.50147 0.52787 Alpha virt. eigenvalues -- 0.53736 0.54770 0.58096 0.60554 0.61207 Alpha virt. eigenvalues -- 0.65033 0.67137 0.67546 0.68902 0.70423 Alpha virt. eigenvalues -- 0.71495 0.74647 0.82794 0.84882 0.85620 Alpha virt. eigenvalues -- 0.86666 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94677 0.94780 0.96687 0.98189 1.12228 Alpha virt. eigenvalues -- 1.13598 1.21559 1.24010 1.27485 1.35305 Alpha virt. eigenvalues -- 1.44352 1.48255 1.52693 1.52793 1.62137 Alpha virt. eigenvalues -- 1.68756 1.70514 1.80172 1.85688 1.86614 Alpha virt. eigenvalues -- 1.92467 1.92959 1.98325 1.99668 2.05628 Alpha virt. eigenvalues -- 2.05661 2.14772 2.18876 2.24135 2.25400 Alpha virt. eigenvalues -- 2.34339 2.35165 2.43050 2.44990 2.52968 Alpha virt. eigenvalues -- 2.60310 2.61705 2.74829 2.81624 2.86273 Alpha virt. eigenvalues -- 2.93098 4.10225 4.13141 4.18580 4.32582 Alpha virt. eigenvalues -- 4.39052 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.772229 0.687142 0.385967 -0.040661 0.004143 -0.000014 2 C 0.687142 5.004055 -0.032843 -0.001347 -0.000014 0.000002 3 C 0.385967 -0.032843 5.057206 0.350948 -0.040662 -0.001347 4 C -0.040661 -0.001347 0.350948 5.057205 0.385967 -0.032843 5 C 0.004143 -0.000014 -0.040662 0.385967 4.772230 0.687142 6 C -0.000014 0.000002 -0.001347 -0.032843 0.687142 5.004054 7 H 0.366142 -0.047006 -0.057083 -0.002067 -0.000021 -0.000001 8 H -0.024982 0.365700 0.004939 -0.000103 0.000002 0.000000 9 H -0.035137 0.368816 -0.012183 0.000173 -0.000008 -0.000001 10 H -0.037138 -0.006361 0.366394 -0.036640 0.000809 0.001449 11 H -0.033912 0.000668 0.365628 -0.046299 -0.002572 0.000131 12 H -0.002572 0.000131 -0.046299 0.365628 -0.033912 0.000669 13 H 0.000809 0.001449 -0.036640 0.366394 -0.037138 -0.006361 14 H -0.000021 -0.000001 -0.002067 -0.057082 0.366142 -0.047006 15 H 0.000002 0.000000 -0.000103 0.004939 -0.024982 0.365700 16 H -0.000008 -0.000001 0.000173 -0.012183 -0.035137 0.368816 7 8 9 10 11 12 1 C 0.366142 -0.024982 -0.035137 -0.037138 -0.033912 -0.002572 2 C -0.047006 0.365700 0.368816 -0.006361 0.000668 0.000131 3 C -0.057083 0.004939 -0.012183 0.366394 0.365628 -0.046299 4 C -0.002067 -0.000103 0.000173 -0.036640 -0.046299 0.365628 5 C -0.000021 0.000002 -0.000008 0.000809 -0.002572 -0.033912 6 C -0.000001 0.000000 -0.000001 0.001449 0.000131 0.000669 7 H 0.611352 -0.008280 0.006128 0.005277 -0.001812 0.004480 8 H -0.008280 0.568617 -0.043723 0.000060 -0.000214 0.000006 9 H 0.006128 -0.043723 0.573565 0.006860 0.000165 0.000020 10 H 0.005277 0.000060 0.006860 0.587694 -0.035367 0.005782 11 H -0.001812 -0.000214 0.000165 -0.035367 0.605666 -0.004234 12 H 0.004480 0.000006 0.000020 0.005782 -0.004234 0.605666 13 H -0.000162 -0.000044 0.000069 -0.004904 0.005782 -0.035367 14 H 0.000004 0.000000 0.000000 -0.000162 0.004480 -0.001812 15 H 0.000000 0.000000 0.000000 -0.000044 0.000006 -0.000214 16 H 0.000000 0.000000 0.000000 0.000069 0.000020 0.000165 13 14 15 16 1 C 0.000809 -0.000021 0.000002 -0.000008 2 C 0.001449 -0.000001 0.000000 -0.000001 3 C -0.036640 -0.002067 -0.000103 0.000173 4 C 0.366394 -0.057082 0.004939 -0.012183 5 C -0.037138 0.366142 -0.024982 -0.035137 6 C -0.006361 -0.047006 0.365700 0.368816 7 H -0.000162 0.000004 0.000000 0.000000 8 H -0.000044 0.000000 0.000000 0.000000 9 H 0.000069 0.000000 0.000000 0.000000 10 H -0.004904 -0.000162 -0.000044 0.000069 11 H 0.005782 0.004480 0.000006 0.000020 12 H -0.035367 -0.001812 -0.000214 0.000165 13 H 0.587694 0.005277 0.000060 0.006860 14 H 0.005277 0.611352 -0.008280 0.006128 15 H 0.000060 -0.008280 0.568617 -0.043723 16 H 0.006860 0.006128 -0.043723 0.573565 Mulliken atomic charges: 1 1 C -0.041990 2 C -0.340391 3 C -0.302028 4 C -0.302029 5 C -0.041991 6 C -0.340390 7 H 0.123048 8 H 0.138023 9 H 0.135254 10 H 0.146220 11 H 0.141865 12 H 0.141864 13 H 0.146220 14 H 0.123048 15 H 0.138023 16 H 0.135254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081058 2 C -0.067114 3 C -0.013943 4 C -0.013944 5 C 0.081057 6 C -0.067113 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074488 2 C -0.108862 3 C 0.102322 4 C 0.102322 5 C 0.074488 6 C -0.108862 7 H -0.015465 8 H 0.016187 9 H 0.017738 10 H -0.037946 11 H -0.048463 12 H -0.048463 13 H -0.037946 14 H -0.015465 15 H 0.016187 16 H 0.017738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059024 2 C -0.074937 3 C 0.015913 4 C 0.015913 5 C 0.059023 6 C -0.074937 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 911.9900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2613 Z= 0.0000 Tot= 0.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5445 YY= -36.7712 ZZ= -39.2249 XY= 0.0000 XZ= 1.4170 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3643 YY= 1.4090 ZZ= -1.0447 XY= 0.0000 XZ= 1.4170 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.5170 ZZZ= 0.0000 XYY= -0.0001 XXY= 3.6586 XXZ= 0.0000 XZZ= 0.0002 YZZ= -0.6705 YYZ= 0.0000 XYZ= -4.5899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.4713 YYYY= -121.3240 ZZZZ= -95.4280 XXXY= 0.0008 XXXZ= 34.4435 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.4741 ZZZY= -0.0002 XXYY= -190.5928 XXZZ= -197.5789 YYZZ= -33.9873 XXYZ= -0.0001 YYXZ= -2.5370 ZZXY= 0.0001 N-N= 2.116619637473D+02 E-N=-9.652950360310D+02 KE= 2.322229112922D+02 Exact polarizability: 86.715 0.000 59.492 5.049 0.000 43.131 Approx polarizability: 105.689 0.000 93.614 5.439 0.000 60.171 Full mass-weighted force constant matrix: Low frequencies --- -23.1493 -6.8301 -0.0006 -0.0006 0.0007 9.8532 Low frequencies --- 75.1068 100.4189 110.5269 Diagonal vibrational polarizability: 1.8219972 1.6991870 2.8488218 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 -- 75.1066 100.4084 110.1942 Red. masses -- 2.9600 1.9570 2.5011 Frc consts -- 0.0098 0.0116 0.0179 IR Inten -- 0.0224 0.0217 0.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 -0.07 0.13 0.02 0.08 -0.03 2 6 0.17 0.17 -0.04 0.02 -0.02 -0.10 -0.07 -0.04 0.12 3 6 0.01 -0.17 0.02 0.03 0.08 0.04 0.05 0.16 -0.10 4 6 -0.01 -0.17 -0.02 -0.03 0.08 -0.04 0.05 -0.16 -0.10 5 6 0.00 -0.01 -0.04 0.00 -0.07 -0.13 0.02 -0.08 -0.03 6 6 -0.17 0.17 0.04 -0.02 -0.02 0.10 -0.07 0.04 0.12 7 1 -0.15 -0.02 0.10 -0.04 -0.24 0.38 0.06 0.09 -0.06 8 1 0.16 0.31 -0.03 0.00 -0.14 -0.04 -0.11 -0.13 0.22 9 1 0.33 0.19 -0.11 0.06 0.15 -0.36 -0.12 -0.07 0.17 10 1 0.09 -0.20 0.06 0.02 0.15 -0.04 0.12 0.29 -0.30 11 1 -0.03 -0.21 -0.04 0.14 0.15 0.11 0.02 0.30 0.10 12 1 0.03 -0.21 0.04 -0.14 0.15 -0.11 0.02 -0.30 0.10 13 1 -0.09 -0.20 -0.06 -0.02 0.15 0.04 0.12 -0.29 -0.30 14 1 0.15 -0.02 -0.10 0.04 -0.24 -0.38 0.06 -0.09 -0.06 15 1 -0.16 0.31 0.03 0.00 -0.14 0.04 -0.11 0.13 0.22 16 1 -0.33 0.19 0.11 -0.06 0.15 0.36 -0.12 0.07 0.17 4 5 6 A A A Frequencies -- 217.5833 348.6958 416.0966 Red. masses -- 1.9096 2.6233 2.0483 Frc consts -- 0.0533 0.1879 0.2089 IR Inten -- 0.1970 0.0648 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.06 0.18 0.00 0.00 -0.01 -0.10 -0.10 2 6 -0.05 -0.03 -0.06 0.14 -0.06 0.00 0.10 -0.01 0.06 3 6 -0.02 0.02 0.13 0.09 0.05 0.07 -0.04 0.08 -0.08 4 6 -0.02 -0.02 0.13 -0.09 0.05 -0.07 0.04 0.08 0.08 5 6 0.07 -0.09 -0.06 -0.18 0.00 0.00 0.01 -0.10 0.10 6 6 -0.05 0.03 -0.06 -0.14 -0.06 0.00 -0.10 -0.01 -0.06 7 1 0.26 0.21 -0.30 0.36 0.12 -0.22 -0.08 -0.14 -0.01 8 1 0.07 -0.03 -0.28 0.24 0.02 -0.20 -0.02 0.15 0.28 9 1 -0.27 -0.14 0.17 0.01 -0.18 0.21 0.39 -0.04 0.03 10 1 -0.03 0.02 0.15 0.11 0.07 0.04 -0.21 0.19 -0.20 11 1 -0.11 0.00 0.12 0.18 0.06 0.06 -0.01 0.20 0.09 12 1 -0.11 0.00 0.12 -0.18 0.06 -0.06 0.01 0.20 -0.09 13 1 -0.03 -0.02 0.15 -0.11 0.07 -0.04 0.21 0.19 0.20 14 1 0.26 -0.21 -0.30 -0.36 0.12 0.22 0.08 -0.14 0.01 15 1 0.07 0.03 -0.28 -0.24 0.02 0.20 0.02 0.15 -0.28 16 1 -0.27 0.14 0.17 -0.01 -0.18 -0.21 -0.39 -0.04 -0.03 7 8 9 A A A Frequencies -- 437.3298 634.0949 663.2068 Red. masses -- 1.8296 1.4987 1.5034 Frc consts -- 0.2062 0.3550 0.3896 IR Inten -- 1.9730 5.9499 16.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.08 -0.10 -0.07 0.06 -0.05 -0.05 0.11 2 6 -0.10 0.01 -0.03 -0.02 0.03 -0.01 -0.01 0.02 -0.01 3 6 0.09 -0.04 -0.04 -0.03 0.00 0.04 0.03 -0.01 -0.06 4 6 0.09 0.04 -0.04 0.03 0.00 -0.04 0.03 0.01 -0.06 5 6 0.02 -0.10 0.08 0.10 -0.07 -0.06 -0.05 0.05 0.11 6 6 -0.10 -0.01 -0.03 0.02 0.03 0.01 -0.01 -0.02 -0.01 7 1 -0.02 0.02 0.19 0.00 0.09 -0.20 0.03 0.13 -0.16 8 1 -0.08 -0.28 -0.02 0.12 0.32 -0.34 0.18 0.20 -0.42 9 1 -0.28 0.15 -0.20 -0.07 -0.15 0.26 -0.19 -0.12 0.23 10 1 0.22 -0.19 0.15 -0.08 0.13 -0.12 0.08 0.05 -0.15 11 1 0.04 -0.19 -0.23 0.09 0.13 0.19 0.22 0.07 0.01 12 1 0.04 0.19 -0.23 -0.09 0.13 -0.19 0.22 -0.07 0.01 13 1 0.22 0.19 0.15 0.08 0.13 0.12 0.08 -0.05 -0.15 14 1 -0.02 -0.02 0.19 0.00 0.09 0.20 0.03 -0.13 -0.16 15 1 -0.08 0.28 -0.02 -0.12 0.32 0.34 0.18 -0.20 -0.42 16 1 -0.28 -0.15 -0.20 0.07 -0.15 -0.26 -0.19 0.12 0.23 10 11 12 A A A Frequencies -- 789.9282 938.2836 938.8715 Red. masses -- 1.2231 1.7163 1.3433 Frc consts -- 0.4497 0.8902 0.6977 IR Inten -- 0.3633 22.3581 16.3566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.04 0.00 0.06 -0.02 -0.02 0.02 2 6 0.00 -0.01 -0.01 0.11 0.04 -0.04 0.03 0.06 -0.10 3 6 -0.02 0.08 0.01 -0.10 0.00 -0.05 0.01 0.00 0.02 4 6 0.02 0.08 -0.01 -0.10 0.00 -0.05 -0.01 0.00 -0.02 5 6 0.03 -0.04 -0.01 0.04 0.00 0.06 0.02 -0.02 -0.02 6 6 0.00 -0.01 0.01 0.11 -0.04 -0.04 -0.03 0.06 0.10 7 1 0.07 -0.04 -0.02 -0.03 0.06 0.01 0.02 -0.01 -0.01 8 1 0.00 0.14 -0.03 0.05 -0.47 0.17 -0.22 -0.18 0.43 9 1 0.11 -0.06 0.04 -0.33 -0.08 0.24 -0.12 -0.25 0.38 10 1 -0.13 -0.20 0.41 -0.14 0.01 -0.07 0.03 0.00 0.02 11 1 0.10 -0.21 -0.40 -0.11 0.01 -0.04 0.02 0.00 0.01 12 1 -0.10 -0.21 0.40 -0.11 -0.01 -0.04 -0.02 0.00 -0.01 13 1 0.13 -0.20 -0.41 -0.14 -0.01 -0.07 -0.03 0.00 -0.02 14 1 -0.07 -0.04 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.01 15 1 0.00 0.14 0.03 0.05 0.47 0.17 0.22 -0.18 -0.43 16 1 -0.11 -0.06 -0.04 -0.33 0.08 0.24 0.12 -0.25 -0.38 13 14 15 A A A Frequencies -- 939.9766 957.7358 971.8859 Red. masses -- 1.6053 1.7394 1.4478 Frc consts -- 0.8357 0.9400 0.8057 IR Inten -- 36.2333 0.0924 4.3469 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.02 -0.02 0.07 0.01 0.00 0.05 2 6 0.02 -0.06 0.10 0.09 0.02 0.02 0.01 -0.03 -0.03 3 6 -0.08 0.01 -0.04 -0.06 0.01 -0.13 -0.05 0.10 -0.03 4 6 -0.08 -0.01 -0.04 0.06 0.01 0.13 -0.05 -0.10 -0.03 5 6 0.05 -0.03 0.01 -0.02 -0.02 -0.07 0.01 0.00 0.05 6 6 0.02 0.06 0.10 -0.09 0.02 -0.02 0.01 0.03 -0.03 7 1 0.00 0.03 0.04 -0.16 0.09 -0.02 0.28 -0.10 0.11 8 1 0.29 -0.01 -0.42 0.22 -0.36 -0.16 -0.03 0.20 0.01 9 1 0.02 0.25 -0.34 -0.37 0.05 0.09 0.19 -0.19 0.14 10 1 -0.09 0.00 -0.02 -0.24 -0.02 -0.05 0.20 -0.10 0.21 11 1 -0.13 -0.01 -0.07 -0.04 0.00 -0.15 -0.21 -0.13 -0.30 12 1 -0.13 0.01 -0.07 0.04 0.00 0.15 -0.21 0.13 -0.30 13 1 -0.09 0.00 -0.02 0.24 -0.02 0.05 0.20 0.10 0.21 14 1 0.00 -0.03 0.04 0.16 0.09 0.02 0.28 0.10 0.11 15 1 0.29 0.01 -0.42 -0.22 -0.36 0.16 -0.03 -0.20 0.01 16 1 0.02 -0.25 -0.34 0.37 0.05 -0.09 0.19 0.19 0.14 16 17 18 A A A Frequencies -- 1029.0168 1037.8550 1039.3811 Red. masses -- 2.5540 1.1721 1.1085 Frc consts -- 1.5934 0.7438 0.7055 IR Inten -- 5.6194 3.0116 17.6567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 0.02 0.02 -0.04 -0.02 -0.03 0.06 2 6 -0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.20 0.00 -0.16 0.05 0.01 -0.05 -0.01 0.01 -0.01 4 6 -0.20 0.00 0.16 -0.05 0.01 0.05 -0.01 -0.01 -0.01 5 6 0.05 -0.04 -0.02 -0.02 0.02 0.04 -0.02 0.03 0.06 6 6 0.04 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.18 -0.32 -0.16 -0.26 0.42 0.24 0.27 -0.44 8 1 -0.09 0.04 0.07 0.06 0.18 -0.19 -0.09 -0.10 0.19 9 1 0.04 0.08 -0.12 -0.08 -0.19 0.28 0.14 0.15 -0.26 10 1 0.23 -0.03 -0.13 0.14 0.00 -0.06 0.00 -0.02 0.03 11 1 0.40 0.01 -0.17 0.01 -0.02 -0.08 0.02 0.00 -0.02 12 1 -0.40 0.01 0.17 -0.01 -0.02 0.08 0.02 0.00 -0.02 13 1 -0.23 -0.03 0.13 -0.14 0.00 0.06 0.00 0.02 0.03 14 1 0.00 0.18 0.32 0.16 -0.26 -0.42 0.24 -0.27 -0.44 15 1 0.09 0.04 -0.07 -0.06 0.18 0.19 -0.09 0.10 0.19 16 1 -0.04 0.08 0.12 0.08 -0.19 -0.28 0.14 -0.15 -0.26 19 20 21 A A A Frequencies -- 1098.3516 1189.5381 1255.2736 Red. masses -- 1.5347 2.0887 1.4582 Frc consts -- 1.0908 1.7414 1.3538 IR Inten -- 0.0360 1.7786 0.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.10 0.09 0.09 0.06 -0.07 -0.06 -0.05 2 6 -0.01 -0.03 -0.03 -0.05 -0.03 -0.04 0.04 0.02 0.03 3 6 -0.04 0.01 -0.10 -0.07 -0.13 -0.04 0.02 0.06 0.04 4 6 0.04 0.01 0.10 -0.07 0.13 -0.04 -0.02 0.06 -0.04 5 6 -0.02 0.02 -0.10 0.09 -0.09 0.06 0.07 -0.06 0.05 6 6 0.01 -0.03 0.03 -0.05 0.03 -0.04 -0.04 0.02 -0.03 7 1 0.37 0.02 -0.02 0.30 -0.02 0.15 -0.08 -0.03 -0.09 8 1 -0.05 0.15 0.03 -0.15 0.21 0.11 0.11 -0.17 -0.07 9 1 0.21 -0.10 0.02 0.25 -0.11 0.02 -0.13 0.07 -0.02 10 1 0.22 -0.01 -0.11 -0.13 0.08 -0.32 0.51 -0.01 0.08 11 1 -0.44 -0.01 -0.04 0.11 0.07 0.19 -0.35 -0.04 -0.02 12 1 0.44 -0.01 0.04 0.11 -0.07 0.19 0.35 -0.04 0.02 13 1 -0.22 -0.01 0.11 -0.13 -0.08 -0.32 -0.51 -0.01 -0.08 14 1 -0.37 0.02 0.02 0.30 0.02 0.15 0.08 -0.03 0.09 15 1 0.05 0.15 -0.03 -0.15 -0.21 0.11 -0.11 -0.17 0.07 16 1 -0.21 -0.10 -0.02 0.25 0.11 0.02 0.13 0.07 0.02 22 23 24 A A A Frequencies -- 1286.7529 1323.1682 1337.6419 Red. masses -- 1.2760 1.1031 1.2395 Frc consts -- 1.2447 1.1379 1.3067 IR Inten -- 5.9199 0.2299 1.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.03 0.00 0.00 -0.01 -0.04 -0.04 2 6 -0.01 -0.02 -0.02 0.02 -0.02 0.00 -0.01 0.07 0.04 3 6 0.09 0.00 -0.04 -0.01 -0.05 0.01 -0.01 -0.02 -0.01 4 6 0.09 0.00 -0.04 -0.01 0.05 0.01 0.01 -0.02 0.01 5 6 0.01 0.00 0.05 -0.03 0.00 0.00 0.01 -0.04 0.04 6 6 -0.01 0.02 -0.02 0.02 0.02 0.00 0.01 0.07 -0.04 7 1 -0.16 0.10 -0.04 -0.11 0.06 -0.05 0.54 -0.27 0.09 8 1 -0.02 0.10 -0.01 0.04 -0.08 -0.03 -0.01 0.02 0.02 9 1 0.05 -0.06 0.02 0.08 -0.05 0.00 -0.26 0.16 -0.02 10 1 -0.39 -0.02 0.06 0.52 0.03 -0.18 -0.03 0.00 -0.04 11 1 -0.52 0.01 0.10 -0.36 0.01 0.16 0.13 0.00 -0.01 12 1 -0.52 -0.01 0.10 -0.36 -0.01 0.16 -0.13 0.00 0.01 13 1 -0.39 0.02 0.06 0.52 -0.03 -0.18 0.03 0.00 0.04 14 1 -0.16 -0.10 -0.04 -0.11 -0.06 -0.05 -0.54 -0.27 -0.09 15 1 -0.02 -0.10 -0.01 0.04 0.08 -0.03 0.01 0.02 -0.02 16 1 0.05 0.06 0.02 0.08 0.05 0.00 0.26 0.16 0.02 25 26 27 A A A Frequencies -- 1343.5334 1382.6703 1473.9143 Red. masses -- 1.2675 1.4107 1.1814 Frc consts -- 1.3480 1.5890 1.5121 IR Inten -- 0.5167 0.5689 1.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 0.01 -0.03 0.00 -0.07 0.04 -0.01 2 6 -0.01 0.07 0.04 -0.01 0.01 0.00 -0.01 0.02 0.01 3 6 0.03 -0.03 -0.01 0.13 0.01 0.00 0.03 -0.01 -0.02 4 6 0.03 0.03 -0.01 -0.13 0.01 0.00 -0.03 -0.01 0.02 5 6 -0.02 0.05 -0.03 -0.01 -0.03 0.00 0.07 0.04 0.01 6 6 -0.01 -0.07 0.04 0.01 0.01 0.00 0.01 0.02 -0.01 7 1 0.51 -0.25 0.06 0.00 -0.03 0.00 0.17 -0.06 0.05 8 1 0.00 0.03 0.00 -0.03 0.12 0.02 0.14 -0.40 -0.18 9 1 -0.26 0.16 -0.02 -0.13 0.05 0.00 0.37 -0.13 0.10 10 1 -0.01 0.01 -0.07 -0.43 -0.04 0.14 -0.09 -0.10 0.14 11 1 -0.25 0.00 0.08 -0.46 0.02 0.13 0.02 0.11 0.16 12 1 -0.25 0.00 0.08 0.46 0.02 -0.13 -0.02 0.11 -0.16 13 1 -0.01 -0.01 -0.07 0.43 -0.04 -0.14 0.09 -0.10 -0.14 14 1 0.51 0.25 0.06 0.00 -0.03 0.00 -0.17 -0.06 -0.05 15 1 0.00 -0.03 0.00 0.03 0.12 -0.02 -0.14 -0.40 0.18 16 1 -0.26 -0.16 -0.02 0.13 0.05 0.00 -0.37 -0.13 -0.10 28 29 30 A A A Frequencies -- 1476.6129 1507.9235 1522.0708 Red. masses -- 1.1786 1.1106 1.1074 Frc consts -- 1.5141 1.4879 1.5116 IR Inten -- 0.1426 2.1358 4.8356 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.03 0.01 0.01 -0.03 0.00 -0.05 0.02 0.00 0.06 4 6 -0.03 -0.01 0.01 0.03 0.00 0.05 0.02 0.00 0.06 5 6 0.07 0.04 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 6 6 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.18 0.06 -0.05 -0.06 0.01 0.00 0.02 0.00 -0.01 8 1 -0.14 0.42 0.19 -0.04 0.14 0.06 0.02 -0.09 -0.03 9 1 -0.39 0.13 -0.11 -0.12 0.03 -0.03 0.08 -0.02 0.02 10 1 0.10 0.06 -0.09 0.14 -0.30 0.36 -0.11 0.31 -0.37 11 1 -0.04 -0.07 -0.09 0.09 0.30 0.34 -0.06 -0.31 -0.37 12 1 -0.04 0.07 -0.09 -0.09 0.30 -0.34 -0.06 0.31 -0.37 13 1 0.10 -0.06 -0.09 -0.14 -0.30 -0.36 -0.11 -0.31 -0.37 14 1 -0.18 -0.06 -0.05 0.06 0.01 0.00 0.02 0.00 -0.01 15 1 -0.14 -0.42 0.19 0.04 0.14 -0.06 0.02 0.09 -0.03 16 1 -0.39 -0.13 -0.11 0.12 0.03 0.03 0.08 0.02 0.02 31 32 33 A A A Frequencies -- 1731.9867 1734.8862 3013.4829 Red. masses -- 4.4363 4.5027 1.0638 Frc consts -- 7.8408 7.9848 5.6919 IR Inten -- 4.7317 13.5483 12.8598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.18 0.00 0.23 -0.18 0.00 0.00 0.00 0.00 2 6 0.19 -0.18 -0.02 -0.19 0.18 0.02 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 -0.05 0.02 -0.01 0.01 -0.02 0.04 4 6 -0.03 -0.02 -0.01 -0.05 -0.02 -0.01 -0.01 -0.02 -0.04 5 6 0.23 0.18 0.00 0.23 0.18 0.00 0.00 0.00 0.00 6 6 -0.19 -0.18 0.02 -0.19 -0.18 0.02 0.00 0.00 0.00 7 1 0.26 0.01 0.13 -0.26 -0.01 -0.13 0.00 -0.02 -0.01 8 1 0.08 0.25 0.19 -0.08 -0.24 -0.19 0.00 0.00 0.00 9 1 -0.32 -0.02 -0.16 0.32 0.03 0.16 0.00 0.01 0.00 10 1 -0.10 0.02 -0.03 0.14 -0.02 0.02 -0.02 -0.23 -0.15 11 1 0.10 0.00 0.02 -0.07 0.00 -0.02 -0.07 0.52 -0.38 12 1 -0.10 0.00 -0.02 -0.07 0.00 -0.02 0.07 0.52 0.38 13 1 0.10 0.02 0.03 0.14 0.02 0.02 0.02 -0.23 0.15 14 1 -0.26 0.01 -0.13 -0.26 0.01 -0.13 0.00 -0.02 0.01 15 1 -0.08 0.25 -0.19 -0.08 0.24 -0.19 0.00 0.00 0.00 16 1 0.32 -0.02 0.16 0.32 -0.03 0.16 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3015.4789 3070.6055 3086.5076 Red. masses -- 1.0707 1.0900 1.0986 Frc consts -- 5.7362 6.0552 6.1665 IR Inten -- 42.0485 9.9490 26.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.04 0.00 -0.05 -0.03 0.00 -0.06 -0.02 4 6 0.01 0.03 0.04 0.00 0.05 -0.03 0.00 -0.06 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.06 -0.05 -0.02 -0.09 -0.07 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 -0.01 -0.13 -0.08 0.06 0.56 0.40 0.05 0.52 0.37 11 1 -0.08 0.55 -0.40 -0.02 0.10 -0.09 -0.03 0.20 -0.16 12 1 -0.08 -0.55 -0.40 -0.02 -0.10 -0.09 0.03 0.20 0.16 13 1 -0.01 0.13 -0.08 0.06 -0.56 0.40 -0.05 0.52 -0.37 14 1 0.00 0.00 0.00 -0.01 0.06 -0.05 0.02 -0.09 0.07 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 3134.6629 3135.1154 3156.1416 Red. masses -- 1.0839 1.0842 1.0656 Frc consts -- 6.2749 6.2784 6.2540 IR Inten -- 17.0669 43.8221 10.3359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.01 -0.05 -0.03 0.00 -0.01 -0.01 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.05 -0.03 0.01 -0.05 0.03 0.00 0.01 -0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.01 7 1 0.13 0.54 0.39 0.13 0.54 0.38 0.03 0.12 0.09 8 1 -0.14 -0.01 -0.07 -0.14 -0.02 -0.07 0.37 0.04 0.19 9 1 0.01 0.06 0.05 0.01 0.07 0.05 -0.09 -0.45 -0.31 10 1 0.01 0.06 0.04 0.01 0.08 0.06 0.00 0.00 0.00 11 1 -0.01 0.01 -0.01 -0.01 0.05 -0.04 0.00 0.01 -0.01 12 1 -0.01 -0.01 -0.01 0.01 0.05 0.04 0.00 -0.01 -0.01 13 1 0.01 -0.06 0.04 -0.01 0.08 -0.06 0.00 0.00 0.00 14 1 0.13 -0.54 0.39 -0.13 0.54 -0.38 0.03 -0.12 0.09 15 1 -0.14 0.01 -0.07 0.14 -0.02 0.07 0.37 -0.04 0.19 16 1 0.01 -0.06 0.05 -0.01 0.07 -0.05 -0.09 0.45 -0.31 40 41 42 A A A Frequencies -- 3156.4165 3234.2434 3234.3550 Red. masses -- 1.0659 1.1156 1.1156 Frc consts -- 6.2566 6.8757 6.8760 IR Inten -- 3.3113 34.6382 10.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.03 -0.04 -0.01 0.05 0.03 0.04 -0.05 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.04 0.01 0.05 -0.03 0.04 0.05 -0.03 0.04 7 1 -0.03 -0.12 -0.09 -0.01 -0.06 -0.04 0.01 0.06 0.04 8 1 -0.37 -0.04 -0.19 -0.49 -0.04 -0.25 0.49 0.04 0.25 9 1 0.09 0.45 0.31 -0.06 -0.35 -0.24 0.06 0.35 0.24 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 14 1 0.03 -0.12 0.09 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 0.36 -0.04 0.19 -0.49 0.04 -0.25 -0.49 0.04 -0.25 16 1 -0.09 0.45 -0.31 -0.06 0.35 -0.24 -0.06 0.35 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 141.274131304.811171341.24631 X 0.99999 0.00000 0.00381 Y 0.00000 1.00000 0.00000 Z -0.00381 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61309 0.06638 0.06458 Rotational constants (GHZ): 12.77475 1.38314 1.34557 Zero-point vibrational energy 374114.0 (Joules/Mol) 89.41540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.06 144.47 158.54 313.05 501.69 (Kelvin) 598.67 629.22 912.32 954.21 1136.53 1349.98 1350.83 1352.42 1377.97 1398.33 1480.52 1493.24 1495.44 1580.28 1711.48 1806.06 1851.35 1903.74 1924.57 1933.04 1989.35 2120.63 2124.51 2169.56 2189.92 2491.94 2496.11 4335.72 4338.60 4417.91 4440.79 4510.08 4510.73 4540.98 4541.37 4653.35 4653.51 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149824 Thermal correction to Enthalpy= 0.150768 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469298 Sum of electronic and thermal Energies= -234.461967 Sum of electronic and thermal Enthalpies= -234.461022 Sum of electronic and thermal Free Energies= -234.500861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.016 25.463 83.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.005 Vibrational 92.238 19.501 17.714 Vibration 1 0.599 1.966 4.015 Vibration 2 0.604 1.949 3.446 Vibration 3 0.606 1.941 3.265 Vibration 4 0.646 1.814 1.979 Vibration 5 0.726 1.578 1.172 Vibration 6 0.779 1.435 0.905 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.946783D-51 -51.023749 -117.486525 Total V=0 0.329701D+15 14.518121 33.429209 Vib (Bot) 0.181990D-63 -63.739953 -146.766664 Vib (Bot) 1 0.274403D+01 0.438390 1.009429 Vib (Bot) 2 0.204377D+01 0.310431 0.714795 Vib (Bot) 3 0.185857D+01 0.269178 0.619806 Vib (Bot) 4 0.910011D+00 -0.040953 -0.094299 Vib (Bot) 5 0.529561D+00 -0.276084 -0.635708 Vib (Bot) 6 0.423247D+00 -0.373406 -0.859798 Vib (Bot) 7 0.396127D+00 -0.402166 -0.926022 Vib (V=0) 0.633750D+02 1.801918 4.149069 Vib (V=0) 1 0.328922D+01 0.517092 1.190649 Vib (V=0) 2 0.260404D+01 0.415648 0.957064 Vib (V=0) 3 0.242465D+01 0.384649 0.885686 Vib (V=0) 4 0.153833D+01 0.187048 0.430695 Vib (V=0) 5 0.122831D+01 0.089308 0.205639 Vib (V=0) 6 0.115509D+01 0.062615 0.144175 Vib (V=0) 7 0.113790D+01 0.056104 0.129184 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177994D+06 5.250406 12.089506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004261 0.000000284 -0.000003831 2 6 -0.000001179 -0.000001319 -0.000007524 3 6 -0.000007293 -0.000000566 0.000000644 4 6 0.000007215 -0.000000550 -0.000000650 5 6 -0.000004209 0.000000326 0.000003868 6 6 0.000001259 -0.000001321 0.000007426 7 1 0.000000885 0.000000233 -0.000005172 8 1 0.000001227 0.000000411 -0.000008107 9 1 -0.000001228 -0.000000112 -0.000005473 10 1 -0.000002078 0.000000880 -0.000002048 11 1 -0.000000864 0.000000150 -0.000000156 12 1 0.000000900 0.000000162 0.000000084 13 1 0.000002063 0.000000891 0.000002092 14 1 -0.000000922 0.000000263 0.000005268 15 1 -0.000001249 0.000000402 0.000008077 16 1 0.000001212 -0.000000135 0.000005503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008107 RMS 0.000003430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002149 RMS 0.000000750 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00234 0.00241 0.00285 0.01872 0.01877 Eigenvalues --- 0.03154 0.03163 0.03842 0.03906 0.03982 Eigenvalues --- 0.04400 0.04459 0.04547 0.07876 0.07971 Eigenvalues --- 0.10124 0.10863 0.10928 0.11381 0.11552 Eigenvalues --- 0.12459 0.13395 0.14079 0.15567 0.16605 Eigenvalues --- 0.17530 0.20687 0.26732 0.30594 0.31400 Eigenvalues --- 0.32517 0.32944 0.33733 0.34024 0.34936 Eigenvalues --- 0.34956 0.35889 0.35897 0.36364 0.36371 Eigenvalues --- 0.64221 0.642941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 66.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017880 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00000 0.00000 0.00000 0.00000 2.51987 R2 2.84240 0.00000 0.00000 -0.00001 -0.00001 2.84239 R3 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R6 2.92462 0.00000 0.00000 0.00001 0.00001 2.92463 R7 2.07281 0.00000 0.00000 0.00000 0.00000 2.07282 R8 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 R9 2.84240 0.00000 0.00000 -0.00001 -0.00001 2.84239 R10 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 R11 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R12 2.51987 0.00000 0.00000 0.00000 0.00000 2.51987 R13 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R15 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 A1 2.18608 0.00000 0.00000 0.00001 0.00001 2.18608 A2 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A3 2.01995 0.00000 0.00000 0.00000 0.00000 2.01995 A4 2.12702 0.00000 0.00000 0.00001 0.00001 2.12703 A5 2.12294 0.00000 0.00000 -0.00001 -0.00001 2.12293 A6 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 A7 1.96664 0.00000 0.00000 0.00000 0.00000 1.96664 A8 1.92080 0.00000 0.00000 0.00001 0.00001 1.92081 A9 1.91031 0.00000 0.00000 0.00001 0.00001 1.91032 A10 1.90918 0.00000 0.00000 -0.00001 -0.00001 1.90918 A11 1.89300 0.00000 0.00000 -0.00001 -0.00001 1.89299 A12 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A13 1.96664 0.00000 0.00000 0.00000 0.00000 1.96664 A14 1.89300 0.00000 0.00000 -0.00001 -0.00001 1.89299 A15 1.90918 0.00000 0.00000 -0.00001 -0.00001 1.90918 A16 1.91031 0.00000 0.00000 0.00001 0.00001 1.91032 A17 1.92080 0.00000 0.00000 0.00001 0.00001 1.92081 A18 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A19 2.18608 0.00000 0.00000 0.00001 0.00001 2.18609 A20 2.01995 0.00000 0.00000 0.00000 0.00000 2.01995 A21 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A22 2.12702 0.00000 0.00000 0.00001 0.00001 2.12703 A23 2.12294 0.00000 0.00000 -0.00001 -0.00001 2.12293 A24 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 D1 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D2 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01148 D3 0.00777 0.00000 0.00000 0.00000 0.00000 0.00776 D4 -3.13889 0.00000 0.00000 -0.00001 -0.00001 -3.13890 D5 -2.07747 0.00000 0.00000 -0.00015 -0.00015 -2.07762 D6 0.05849 0.00000 0.00000 -0.00015 -0.00015 0.05834 D7 2.09791 0.00000 0.00000 -0.00014 -0.00014 2.09777 D8 1.05035 0.00000 0.00000 -0.00013 -0.00013 1.05021 D9 -3.09688 0.00000 0.00000 -0.00014 -0.00014 -3.09701 D10 -1.05746 0.00000 0.00000 -0.00013 -0.00013 -1.05759 D11 -3.08329 0.00000 0.00000 0.00018 0.00018 -3.08311 D12 -0.96561 0.00000 0.00000 0.00019 0.00019 -0.96541 D13 1.05742 0.00000 0.00000 0.00018 0.00018 1.05760 D14 1.05741 0.00000 0.00000 0.00018 0.00018 1.05760 D15 -3.10809 0.00000 0.00000 0.00019 0.00019 -3.10790 D16 -1.08507 0.00000 0.00000 0.00018 0.00018 -1.08489 D17 -0.96561 0.00000 0.00000 0.00019 0.00019 -0.96541 D18 1.15208 0.00000 0.00000 0.00020 0.00020 1.15228 D19 -3.10809 0.00000 0.00000 0.00019 0.00019 -3.10790 D20 -2.07744 0.00000 0.00000 -0.00017 -0.00017 -2.07761 D21 1.05037 0.00000 0.00000 -0.00016 -0.00016 1.05022 D22 2.09794 0.00000 0.00000 -0.00017 -0.00017 2.09777 D23 -1.05743 0.00000 0.00000 -0.00015 -0.00015 -1.05758 D24 0.05852 0.00000 0.00000 -0.00018 -0.00018 0.05835 D25 -3.09685 0.00000 0.00000 -0.00016 -0.00016 -3.09701 D26 3.13516 0.00000 0.00000 0.00002 0.00002 3.13518 D27 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01148 D28 0.00777 0.00000 0.00000 0.00000 0.00000 0.00776 D29 -3.13889 0.00000 0.00000 -0.00001 -0.00001 -3.13890 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-9.686539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5476 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,11) 1.101 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5041 -DE/DX = 0.0 ! ! R10 R(4,12) 1.101 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0969 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.092 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2531 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0078 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.7345 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8694 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6353 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4947 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.6802 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.0537 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.4526 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.3881 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.461 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6101 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6801 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.4609 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3881 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4526 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.0537 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6101 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2532 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7345 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.0077 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8694 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6353 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4947 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.6319 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.6583 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.445 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.8453 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -119.0303 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 3.3513 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 120.2011 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 60.1804 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -177.438 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -60.5882 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.6595 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -55.3251 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 60.5854 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 60.5854 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -178.0803 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -62.1697 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -55.3251 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 66.0092 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -178.0802 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.0284 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.182 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 120.203 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -60.5865 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.3531 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -177.4364 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.6317 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.6586 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.4449 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Anti_1_DFT _OPTFREQ_kga08||0,1|C,-1.9350727402,-0.3357631477,-0.1121311708|C,-2.8 743741742,0.6012369636,0.0214595004|C,-0.5716414957,-0.2948585221,0.52 17421612|C,0.5716571725,-0.2955031766,-0.5213571507|C,1.9350899394,-0. 3355018801,0.1125704737|C,2.8743234279,0.6013959554,-0.0222099965|H,-2 .1417326681,-1.2075219009,-0.7364958307|H,-3.8414556654,0.518123582,-0 .4674913622|H,-2.7131150182,1.488436412,0.6310298788|H,-0.4806050014,0 .5916673667,1.1612295206|H,-0.4457576118,-1.1702681105,1.177550993|H,0 .4458251363,-1.1717729667,-1.1760258121|H,0.4805684636,0.5901846994,-1 .1619973018|H,2.1418109213,-1.2064488664,0.7380467293|H,3.8414084815,0 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