Entering Link 1 = C:\G03W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\3d Module\boat_reopt_freq_6_31Gd.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,46=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=1,70=2,71=2,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,46=1/3(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=1,70=5,71=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 11//2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,46=1/3(-6); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- boat opt+freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06965 1.20669 0.17864 C 1.07036 1.20628 0.17804 H -1.0954 1.28088 1.25003 H -1.27574 2.12447 -0.33957 H 1.27659 2.12355 -0.34103 H 1.09655 1.28137 1.24934 C -1.38968 0.00044 -0.41397 H -1.5664 0.00065 -1.47573 C -1.07043 -1.20622 0.17811 H -1.27651 -2.12351 -0.34097 H -1.09723 -1.28116 1.24939 C 1.38976 -0.00049 -0.41387 H 1.56643 -0.00094 -1.47564 C 1.0697 -1.20668 0.1787 H 1.09588 -1.28105 1.25004 H 1.27556 -2.12437 -0.33978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.5721 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.4175 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.4177 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.572 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(2,12) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.7794 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(9,14) 2.1401 calculate D2E/DX2 analytically ! ! R18 R(9,15) 2.4182 calculate D2E/DX2 analytically ! ! R19 R(9,16) 2.5719 calculate D2E/DX2 analytically ! ! R20 R(10,14) 2.572 calculate D2E/DX2 analytically ! ! R21 R(11,14) 2.4182 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 114.6848 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 118.8521 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 119.6518 calculate D2E/DX2 analytically ! ! A4 A(5,2,6) 114.6842 calculate D2E/DX2 analytically ! ! A5 A(5,2,12) 119.6429 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 118.8608 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 117.4508 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 121.6858 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 117.4436 calculate D2E/DX2 analytically ! ! A10 A(7,9,10) 119.6407 calculate D2E/DX2 analytically ! ! A11 A(7,9,11) 118.8533 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 114.6857 calculate D2E/DX2 analytically ! ! A13 A(2,12,13) 117.4472 calculate D2E/DX2 analytically ! ! A14 A(2,12,14) 121.6906 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.4379 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8538 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.6425 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.6864 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,8) 167.0204 calculate D2E/DX2 analytically ! ! D2 D(3,1,7,9) -34.3911 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,8) 17.445 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,9) 176.0334 calculate D2E/DX2 analytically ! ! D5 D(5,2,12,13) -17.4198 calculate D2E/DX2 analytically ! ! D6 D(5,2,12,14) -175.9935 calculate D2E/DX2 analytically ! ! D7 D(6,2,12,13) -166.9938 calculate D2E/DX2 analytically ! ! D8 D(6,2,12,14) 34.4325 calculate D2E/DX2 analytically ! ! D9 D(1,7,9,10) -175.9878 calculate D2E/DX2 analytically ! ! D10 D(1,7,9,11) 34.4547 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,10) -17.3979 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,11) -166.9553 calculate D2E/DX2 analytically ! ! D13 D(2,12,14,15) -34.4324 calculate D2E/DX2 analytically ! ! D14 D(2,12,14,16) 176.0037 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 166.992 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 17.4281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069652 1.206690 0.178644 2 6 0 1.070359 1.206281 0.178038 3 1 0 -1.095400 1.280882 1.250029 4 1 0 -1.275744 2.124472 -0.339572 5 1 0 1.276593 2.123552 -0.341032 6 1 0 1.096555 1.281374 1.249340 7 6 0 -1.389681 0.000438 -0.413965 8 1 0 -1.566399 0.000651 -1.475730 9 6 0 -1.070433 -1.206218 0.178107 10 1 0 -1.276512 -2.123512 -0.340968 11 1 0 -1.097225 -1.281157 1.249393 12 6 0 1.389755 -0.000493 -0.413867 13 1 0 1.566425 -0.000935 -1.475637 14 6 0 1.069695 -1.206684 0.178697 15 1 0 1.095884 -1.281052 1.250035 16 1 0 1.275563 -2.124366 -0.339782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140011 0.000000 3 H 1.074259 2.417694 0.000000 4 H 1.073939 2.572002 1.808590 0.000000 5 H 2.572074 1.073942 2.977905 2.552338 0.000000 6 H 2.417524 1.074250 2.191955 2.977122 1.808580 7 C 1.381538 2.802913 2.120145 2.128388 3.409098 8 H 2.106713 3.337811 3.048048 2.426098 3.725165 9 C 2.412908 3.225390 2.708377 3.376928 4.106751 10 H 3.376838 4.106664 3.762176 4.247984 4.955391 11 H 2.708624 3.468944 2.562040 3.762311 4.444829 12 C 2.803042 1.381546 3.253685 3.409675 2.128304 13 H 3.338249 2.106678 4.019654 3.726382 2.425856 14 C 3.225086 2.412965 3.467474 4.106859 3.376892 15 H 3.467893 2.708626 3.371236 4.443992 3.762377 16 H 4.106669 3.376900 4.443498 4.955985 4.247918 6 7 8 9 10 6 H 0.000000 7 C 3.254036 0.000000 8 H 4.019649 1.076371 0.000000 9 C 3.468644 1.381480 2.106583 0.000000 10 H 4.444522 2.128215 2.425652 1.073935 0.000000 11 H 3.373312 2.120089 3.047860 1.074238 1.808578 12 C 2.120237 2.779436 3.141083 2.802986 3.409033 13 H 3.048048 3.140973 3.132824 3.337753 3.724929 14 C 2.708769 2.803020 3.338230 2.140128 2.572025 15 H 2.562426 3.254097 4.019989 2.418173 2.978136 16 H 3.762502 3.409372 3.725966 2.571945 2.552075 11 12 13 14 15 11 H 0.000000 12 C 3.254474 0.000000 13 H 4.019924 1.076368 0.000000 14 C 2.418156 1.381473 2.106512 0.000000 15 H 2.193109 2.120085 3.047851 1.074235 0.000000 16 H 2.977684 2.128230 2.425639 1.073938 1.808585 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 -1.069652 1.206690 0.178644 2 6 0 1.070359 1.206281 0.178038 3 1 0 -1.095400 1.280882 1.250029 4 1 0 -1.275743 2.124473 -0.339572 5 1 0 1.276594 2.123552 -0.341032 6 1 0 1.096555 1.281374 1.249340 7 6 0 -1.389681 0.000439 -0.413965 8 1 0 -1.566399 0.000652 -1.475730 9 6 0 -1.070433 -1.206218 0.178107 10 1 0 -1.276513 -2.123511 -0.340968 11 1 0 -1.097225 -1.281157 1.249393 12 6 0 1.389755 -0.000493 -0.413867 13 1 0 1.566425 -0.000935 -1.475637 14 6 0 1.069695 -1.206684 0.178697 15 1 0 1.095884 -1.281052 1.250035 16 1 0 1.275562 -2.124366 -0.339782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343598 3.7588294 2.3800971 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8263253280 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= 20573078. 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) = -234.540478330 A.U. after 12 cycles Convg = 0.7990D-08 -V/T = 2.0087 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. 11 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 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 -- -10.17907 -10.17907 -10.17906 -10.17905 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45114 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38164 -0.37372 -0.35304 -0.34429 Alpha occ. eigenvalues -- -0.33459 -0.23463 -0.20693 Alpha virt. eigenvalues -- 0.00095 0.02218 0.09750 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14514 0.14699 0.17898 0.18948 0.19801 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24198 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36950 0.41461 0.48178 0.50545 0.54229 Alpha virt. eigenvalues -- 0.55710 0.55981 0.57931 0.61228 0.62067 Alpha virt. eigenvalues -- 0.64044 0.64989 0.67845 0.72207 0.74151 Alpha virt. eigenvalues -- 0.78731 0.80571 0.84658 0.86289 0.88310 Alpha virt. eigenvalues -- 0.88543 0.89226 0.90478 0.91758 0.93641 Alpha virt. eigenvalues -- 0.95239 0.96984 0.99362 1.02544 1.13148 Alpha virt. eigenvalues -- 1.15344 1.22138 1.24566 1.29264 1.42457 Alpha virt. eigenvalues -- 1.52193 1.55516 1.56354 1.63381 1.66415 Alpha virt. eigenvalues -- 1.73478 1.77616 1.82340 1.86821 1.91856 Alpha virt. eigenvalues -- 1.97180 2.03269 2.05887 2.07541 2.10057 Alpha virt. eigenvalues -- 2.10188 2.17879 2.19773 2.27051 2.27207 Alpha virt. eigenvalues -- 2.32440 2.33681 2.38856 2.52117 2.53118 Alpha virt. eigenvalues -- 2.59507 2.60999 2.77412 2.82969 2.87280 Alpha virt. eigenvalues -- 2.92552 4.14226 4.27744 4.31838 4.40358 Alpha virt. eigenvalues -- 4.43181 4.54738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096514 0.108840 0.372680 0.366584 -0.008860 -0.014695 2 C 0.108840 5.096563 -0.014696 -0.008867 0.366582 0.372679 3 H 0.372680 -0.014696 0.574914 -0.042045 0.001115 -0.005135 4 H 0.366584 -0.008867 -0.042045 0.567271 -0.002166 0.001114 5 H -0.008860 0.366582 0.001115 -0.002166 0.567288 -0.042046 6 H -0.014695 0.372679 -0.005135 0.001114 -0.042046 0.574881 7 C 0.575883 -0.029065 -0.035285 -0.025934 0.000406 -0.001675 8 H -0.056213 0.000432 0.006185 -0.007517 0.000077 -0.000072 9 C -0.041922 -0.025125 -0.009735 0.005718 0.000256 0.001408 10 H 0.005719 0.000256 -0.000054 -0.000240 -0.000002 -0.000011 11 H -0.009742 0.001406 0.005328 -0.000054 -0.000011 -0.000225 12 C -0.029082 0.575867 -0.001678 0.000408 -0.025937 -0.035269 13 H 0.000435 -0.056213 -0.000072 0.000077 -0.007523 0.006184 14 C -0.025113 -0.041931 0.001411 0.000256 0.005718 -0.009733 15 H 0.001408 -0.009736 -0.000225 -0.000011 -0.000054 0.005325 16 H 0.000256 0.005719 -0.000011 -0.000002 -0.000240 -0.000054 7 8 9 10 11 12 1 C 0.575883 -0.056213 -0.041922 0.005719 -0.009742 -0.029082 2 C -0.029065 0.000432 -0.025125 0.000256 0.001406 0.575867 3 H -0.035285 0.006185 -0.009735 -0.000054 0.005328 -0.001678 4 H -0.025934 -0.007517 0.005718 -0.000240 -0.000054 0.000408 5 H 0.000406 0.000077 0.000256 -0.000002 -0.000011 -0.025937 6 H -0.001675 -0.000072 0.001408 -0.000011 -0.000225 -0.035269 7 C 4.718031 0.380612 0.575895 -0.025944 -0.035273 -0.050095 8 H 0.380612 0.619681 -0.056223 -0.007528 0.006186 -0.001402 9 C 0.575895 -0.056223 5.096544 0.366585 0.372686 -0.029067 10 H -0.025944 -0.007528 0.366585 0.567302 -0.042047 0.000405 11 H -0.035273 0.006186 0.372686 -0.042047 0.574845 -0.001673 12 C -0.050095 -0.001402 -0.029067 0.000405 -0.001673 4.718040 13 H -0.001402 -0.000457 0.000435 0.000077 -0.000072 0.380614 14 C -0.029084 0.000438 0.108796 -0.008858 -0.014663 0.575922 15 H -0.001676 -0.000072 -0.014665 0.001113 -0.005126 -0.035285 16 H 0.000407 0.000077 -0.008866 -0.002165 0.001112 -0.025941 13 14 15 16 1 C 0.000435 -0.025113 0.001408 0.000256 2 C -0.056213 -0.041931 -0.009736 0.005719 3 H -0.000072 0.001411 -0.000225 -0.000011 4 H 0.000077 0.000256 -0.000011 -0.000002 5 H -0.007523 0.005718 -0.000054 -0.000240 6 H 0.006184 -0.009733 0.005325 -0.000054 7 C -0.001402 -0.029084 -0.001676 0.000407 8 H -0.000457 0.000438 -0.000072 0.000077 9 C 0.000435 0.108796 -0.014665 -0.008866 10 H 0.000077 -0.008858 0.001113 -0.002165 11 H -0.000072 -0.014663 -0.005126 0.001112 12 C 0.380614 0.575922 -0.035285 -0.025941 13 H 0.619699 -0.056228 0.006188 -0.007528 14 C -0.056228 5.096476 0.372683 0.366587 15 H 0.006188 0.372683 0.574873 -0.042047 16 H -0.007528 0.366587 -0.042047 0.567298 Mulliken atomic charges: 1 1 C -0.342691 2 C -0.342711 3 H 0.147303 4 H 0.145408 5 H 0.145396 6 H 0.147324 7 C -0.015801 8 H 0.115794 9 C -0.342720 10 H 0.145390 11 H 0.147323 12 C -0.015825 13 H 0.115786 14 C -0.342678 15 H 0.147306 16 H 0.145398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049980 2 C -0.049991 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.099993 8 H 0.000000 9 C -0.050008 10 H 0.000000 11 H 0.000000 12 C 0.099960 13 H 0.000000 14 C -0.049974 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077600 2 C 0.077545 3 H -0.009617 4 H -0.004791 5 H -0.004827 6 H -0.009588 7 C -0.133729 8 H 0.007446 9 C 0.077500 10 H -0.004821 11 H -0.009593 12 C -0.133776 13 H 0.007438 14 C 0.077636 15 H -0.009612 16 H -0.004811 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063192 2 C 0.063130 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.126283 8 H 0.000000 9 C 0.063086 10 H 0.000000 11 H 0.000000 12 C -0.126339 13 H 0.000000 14 C 0.063213 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6500 YY= -35.5348 ZZ= -35.4736 XY= 0.0013 XZ= -0.0001 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7639 YY= 2.3513 ZZ= 2.4126 XY= 0.0013 XZ= -0.0001 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0020 ZZZ= 1.1650 XYY= -0.0007 XXY= -0.0007 XXZ= -2.1592 XZZ= -0.0005 YZZ= -0.0010 YYZ= -1.5953 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3628 YYYY= -312.0059 ZZZZ= -93.7904 XXXY= 0.0077 XXXZ= -0.0004 YYYX= -0.0036 YYYZ= 0.0012 ZZZX= 0.0003 ZZZY= 0.0011 XXYY= -115.8682 XXZZ= -75.5354 YYZZ= -68.7293 XXYZ= -0.0031 YYXZ= -0.0002 ZZXY= 0.0043 N-N= 2.288263253280D+02 E-N=-1.000071770810D+03 KE= 2.325246242318D+02 Exact polarizability: 69.262 0.004 78.160 -0.001 0.000 53.918 Approx polarizability: 117.752 0.009 133.420 0.000 0.000 79.734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002434374 0.002010972 -0.001177370 2 6 -0.002435933 0.002021019 -0.001175904 3 1 -0.000764033 0.001033761 0.008933806 4 1 -0.002862767 0.008242561 -0.003804793 5 1 0.002871488 0.008240918 -0.003804409 6 1 0.000766999 0.001035181 0.008937281 7 6 -0.009495025 0.000046067 0.002284010 8 1 -0.001053393 0.000015266 -0.010224884 9 6 0.002435706 -0.002054573 -0.001164822 10 1 -0.002874092 -0.008248462 -0.003802469 11 1 -0.000728163 -0.001044265 0.008952261 12 6 0.009477027 0.000035983 0.002277296 13 1 0.001060387 0.000009793 -0.010227542 14 6 -0.002431914 -0.002054583 -0.001162351 15 1 0.000732029 -0.001040463 0.008956475 16 1 0.002867311 -0.008249175 -0.003796586 ------------------------------------------------------------------- Cartesian Forces: Max 0.010227542 RMS 0.004866554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012282844 RMS 0.004949107 Search for a saddle point. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02192 0.00578 0.01909 0.01919 0.02000 Eigenvalues --- 0.02050 0.02237 0.02273 0.02508 0.02576 Eigenvalues --- 0.02702 0.02887 0.02932 0.03758 0.04562 Eigenvalues --- 0.09266 0.09741 0.09801 0.10364 0.11127 Eigenvalues --- 0.11557 0.11689 0.11806 0.14073 0.14673 Eigenvalues --- 0.17968 0.18694 0.23277 0.35576 0.35801 Eigenvalues --- 0.37028 0.38030 0.38039 0.38057 0.39149 Eigenvalues --- 0.39288 0.39303 0.41295 0.45207 0.51943 Eigenvalues --- 0.52001 0.552581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39738 -0.00657 -0.00962 0.24973 0.11939 R6 R7 R8 R9 R10 1 -0.08634 0.11951 0.24971 -0.00962 -0.00656 R11 R12 R13 R14 R15 1 -0.08634 0.00000 0.08632 0.00009 0.00961 R16 R17 R18 R19 R20 1 0.00657 -0.39731 -0.11963 -0.24961 -0.24966 R21 R22 R23 R24 R25 1 -0.11957 0.00000 0.08631 0.00657 0.00961 A1 A2 A3 A4 A5 1 0.02783 0.05098 0.05483 0.02783 0.05485 A6 A7 A8 A9 A10 1 0.05096 0.00721 0.00002 -0.00722 -0.05486 A11 A12 A13 A14 A15 1 -0.05097 -0.02788 0.00722 -0.00001 -0.00721 A16 A17 A18 D1 D2 1 -0.05098 -0.05483 -0.02786 0.14545 0.14403 D3 D4 D5 D6 D7 1 -0.13810 -0.13951 0.13793 0.13936 -0.14561 D8 D9 D10 D11 D12 1 -0.14417 -0.13933 0.14413 -0.13781 0.14565 D13 D14 D15 D16 1 -0.14403 0.13943 -0.14553 0.13793 RFO step: Lambda0=5.019232408D-10 Lambda=-4.56740390D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02942431 RMS(Int)= 0.00013133 Iteration 2 RMS(Cart)= 0.00011202 RMS(Int)= 0.00003536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04403 -0.00168 0.00000 0.05705 0.05706 4.10110 R2 2.03006 0.00861 0.00000 0.02267 0.02267 2.05273 R3 2.02945 0.00809 0.00000 0.02316 0.02313 2.05259 R4 4.86052 0.00232 0.00000 0.08759 0.08763 4.94815 R5 4.56846 0.00085 0.00000 0.04800 0.04799 4.61645 R6 2.61073 0.01221 0.00000 0.02294 0.02295 2.63368 R7 4.56878 0.00083 0.00000 0.04774 0.04773 4.61650 R8 4.86038 0.00231 0.00000 0.08768 0.08771 4.94809 R9 2.02946 0.00809 0.00000 0.02315 0.02313 2.05259 R10 2.03004 0.00861 0.00000 0.02268 0.02269 2.05273 R11 2.61074 0.01222 0.00000 0.02293 0.02295 2.63369 R12 2.03405 0.01026 0.00000 0.02647 0.02647 2.06052 R13 2.61062 0.01228 0.00000 0.02306 0.02307 2.63369 R14 5.25237 0.00484 0.00000 0.11243 0.11233 5.36470 R15 2.02944 0.00809 0.00000 0.02316 0.02314 2.05259 R16 2.03002 0.00863 0.00000 0.02271 0.02272 2.05273 R17 4.04426 -0.00168 0.00000 0.05685 0.05687 4.10112 R18 4.56968 0.00081 0.00000 0.04702 0.04700 4.61669 R19 4.86027 0.00232 0.00000 0.08774 0.08778 4.94805 R20 4.86042 0.00232 0.00000 0.08764 0.08768 4.94810 R21 4.56965 0.00082 0.00000 0.04705 0.04703 4.61668 R22 2.03404 0.01026 0.00000 0.02648 0.02648 2.06052 R23 2.61061 0.01228 0.00000 0.02307 0.02308 2.63368 R24 2.03001 0.00864 0.00000 0.02271 0.02272 2.05273 R25 2.02945 0.00809 0.00000 0.02316 0.02314 2.05259 A1 2.00163 -0.00087 0.00000 -0.00696 -0.00701 1.99462 A2 2.07436 0.00015 0.00000 -0.00127 -0.00132 2.07304 A3 2.08832 0.00126 0.00000 0.00016 0.00014 2.08846 A4 2.00162 -0.00087 0.00000 -0.00695 -0.00700 1.99462 A5 2.08816 0.00127 0.00000 0.00028 0.00027 2.08843 A6 2.07451 0.00014 0.00000 -0.00140 -0.00144 2.07307 A7 2.04990 -0.00079 0.00000 -0.00517 -0.00519 2.04472 A8 2.12382 0.00136 0.00000 0.00474 0.00464 2.12846 A9 2.04978 -0.00077 0.00000 -0.00506 -0.00507 2.04470 A10 2.08812 0.00127 0.00000 0.00031 0.00030 2.08842 A11 2.07438 0.00017 0.00000 -0.00128 -0.00133 2.07306 A12 2.00164 -0.00088 0.00000 -0.00699 -0.00704 1.99460 A13 2.04984 -0.00079 0.00000 -0.00512 -0.00514 2.04470 A14 2.12390 0.00135 0.00000 0.00467 0.00457 2.12847 A15 2.04968 -0.00076 0.00000 -0.00496 -0.00498 2.04470 A16 2.07439 0.00016 0.00000 -0.00130 -0.00135 2.07304 A17 2.08816 0.00127 0.00000 0.00030 0.00028 2.08844 A18 2.00166 -0.00088 0.00000 -0.00700 -0.00705 1.99461 D1 2.91506 0.00064 0.00000 0.00060 0.00062 2.91567 D2 -0.60024 -0.00016 0.00000 -0.01706 -0.01708 -0.61731 D3 0.30447 -0.00020 0.00000 0.01931 0.01929 0.32376 D4 3.07236 -0.00100 0.00000 0.00165 0.00160 3.07396 D5 -0.30403 0.00020 0.00000 -0.01962 -0.01960 -0.32363 D6 -3.07167 0.00099 0.00000 -0.00218 -0.00213 -3.07380 D7 -2.91459 -0.00065 0.00000 -0.00093 -0.00094 -2.91553 D8 0.60096 0.00014 0.00000 0.01651 0.01653 0.61749 D9 -3.07157 0.00100 0.00000 -0.00225 -0.00220 -3.07377 D10 0.60135 0.00012 0.00000 0.01621 0.01623 0.61758 D11 -0.30365 0.00020 0.00000 -0.01994 -0.01992 -0.32357 D12 -2.91392 -0.00068 0.00000 -0.00147 -0.00149 -2.91541 D13 -0.60096 -0.00013 0.00000 -0.01648 -0.01650 -0.61746 D14 3.07184 -0.00100 0.00000 0.00207 0.00202 3.07387 D15 2.91456 0.00066 0.00000 0.00099 0.00100 2.91556 D16 0.30418 -0.00020 0.00000 0.01954 0.01952 0.32370 Item Value Threshold Converged? Maximum Force 0.012283 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.072636 0.001800 NO RMS Displacement 0.029412 0.001200 NO Predicted change in Energy=-2.442655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084770 1.218935 0.176431 2 6 0 1.085438 1.218392 0.176285 3 1 0 -1.102703 1.299450 1.259552 4 1 0 -1.307253 2.145914 -0.344146 5 1 0 1.308347 2.145157 -0.344494 6 1 0 1.103524 1.299111 1.259386 7 6 0 -1.419442 0.000399 -0.411381 8 1 0 -1.604836 0.000496 -1.485885 9 6 0 -1.085471 -1.218388 0.176317 10 1 0 -1.308342 -2.145165 -0.344456 11 1 0 -1.103686 -1.299083 1.259421 12 6 0 1.419434 -0.000415 -0.411360 13 1 0 1.604834 -0.000550 -1.485863 14 6 0 1.084749 -1.218940 0.176468 15 1 0 1.102774 -1.299475 1.259588 16 1 0 1.307188 -2.145916 -0.344133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170208 0.000000 3 H 1.086257 2.442949 0.000000 4 H 1.086182 2.618419 1.824881 0.000000 5 H 2.618446 1.086183 3.016843 2.615600 0.000000 6 H 2.442919 1.086255 2.206227 3.016660 1.824877 7 C 1.393685 2.846626 2.140064 2.149498 3.470633 8 H 2.125642 3.388754 3.078448 2.448457 3.793281 9 C 2.437323 3.263547 2.741023 3.411539 4.161135 10 H 3.411521 4.161113 3.805325 4.291079 5.025328 11 H 2.741102 3.507581 2.598534 3.805374 4.500359 12 C 2.846639 1.393689 3.292837 3.470745 2.149486 13 H 3.388854 2.125636 4.069160 3.793557 2.448405 14 C 3.263441 2.437332 3.507179 4.161124 3.411532 15 H 3.507273 2.741076 3.408598 4.500100 3.805368 16 H 4.161090 3.411535 4.499992 5.025446 4.291073 6 7 8 9 10 6 H 0.000000 7 C 3.292943 0.000000 8 H 4.069168 1.090381 0.000000 9 C 3.507498 1.393688 2.125637 0.000000 10 H 4.500271 2.149480 2.448393 1.086182 0.000000 11 H 3.409162 2.140078 3.078435 1.086259 1.824873 12 C 2.140084 2.838877 3.209489 2.846642 3.470618 13 H 3.078445 3.209479 3.209670 3.388763 3.793254 14 C 2.741103 2.846634 3.388851 2.170220 2.618423 15 H 2.598586 3.292929 4.069238 2.443045 3.016891 16 H 3.805386 3.470692 3.793490 2.618396 2.615531 11 12 13 14 15 11 H 0.000000 12 C 3.293051 0.000000 13 H 4.069257 1.090381 0.000000 14 C 2.443042 1.393686 2.125631 0.000000 15 H 2.206460 2.140070 3.078437 1.086259 0.000000 16 H 3.016758 2.149487 2.448415 1.086181 1.824876 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 -1.084942 1.218775 0.176746 2 6 0 1.085265 1.218559 0.176599 3 1 0 -1.102888 1.299288 1.259866 4 1 0 -1.307565 2.145721 -0.343832 5 1 0 1.308035 2.145358 -0.344179 6 1 0 1.103340 1.299281 1.259700 7 6 0 -1.419431 0.000188 -0.411066 8 1 0 -1.604825 0.000258 -1.485570 9 6 0 -1.085276 -1.218548 0.176631 10 1 0 -1.308007 -2.145358 -0.344141 11 1 0 -1.103478 -1.299246 1.259736 12 6 0 1.419446 -0.000197 -0.411045 13 1 0 1.604845 -0.000304 -1.485548 14 6 0 1.084944 -1.218773 0.176783 15 1 0 1.102981 -1.299305 1.259903 16 1 0 1.307523 -2.145715 -0.343819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518570 3.6427199 2.3127901 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 226.1080559090 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= 20573078. 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) = -234.542978239 A.U. after 12 cycles Convg = 0.2967D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554119 -0.000114255 -0.000094086 2 6 0.000553087 -0.000114465 -0.000094331 3 1 -0.000262833 0.000060844 0.000482353 4 1 -0.000545898 0.000501888 -0.000260001 5 1 0.000547632 0.000501526 -0.000258636 6 1 0.000261893 0.000059724 0.000483267 7 6 -0.001259299 0.000002593 0.000267469 8 1 0.000047016 0.000001329 -0.000526761 9 6 -0.000550355 0.000111108 -0.000092804 10 1 -0.000548865 -0.000502249 -0.000258850 11 1 -0.000254649 -0.000059391 0.000481945 12 6 0.001256294 0.000002804 0.000265829 13 1 -0.000046234 0.000000306 -0.000526771 14 6 0.000552040 0.000110754 -0.000091565 15 1 0.000256576 -0.000060119 0.000482201 16 1 0.000547715 -0.000502397 -0.000259260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259299 RMS 0.000429667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000744624 RMS 0.000280958 Search for a saddle point. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02192 0.00616 0.01909 0.01919 0.02000 Eigenvalues --- 0.02051 0.02237 0.02273 0.02508 0.02575 Eigenvalues --- 0.02698 0.02880 0.02932 0.03758 0.04533 Eigenvalues --- 0.09264 0.09738 0.09799 0.10364 0.11127 Eigenvalues --- 0.11557 0.11689 0.11805 0.14072 0.14672 Eigenvalues --- 0.17968 0.18692 0.23276 0.35575 0.35801 Eigenvalues --- 0.36950 0.37947 0.38029 0.38039 0.39149 Eigenvalues --- 0.39228 0.39302 0.41295 0.45207 0.51943 Eigenvalues --- 0.52000 0.550771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39889 -0.00621 -0.00959 0.24970 0.11861 R6 R7 R8 R9 R10 1 -0.08632 0.11872 0.24967 -0.00960 -0.00620 R11 R12 R13 R14 R15 1 -0.08633 0.00000 0.08630 0.00010 0.00960 R16 R17 R18 R19 R20 1 0.00620 -0.39883 -0.11885 -0.24958 -0.24964 R21 R22 R23 R24 R25 1 -0.11880 0.00000 0.08630 0.00621 0.00959 A1 A2 A3 A4 A5 1 0.02946 0.05202 0.05623 0.02946 0.05626 A6 A7 A8 A9 A10 1 0.05200 0.00731 0.00004 -0.00732 -0.05624 A11 A12 A13 A14 A15 1 -0.05198 -0.02949 0.00732 -0.00001 -0.00731 A16 A17 A18 D1 D2 1 -0.05200 -0.05622 -0.02948 0.14454 0.14305 D3 D4 D5 D6 D7 1 -0.13768 -0.13917 0.13752 0.13903 -0.14471 D8 D9 D10 D11 D12 1 -0.14319 -0.13901 0.14315 -0.13740 0.14476 D13 D14 D15 D16 1 -0.14305 0.13910 -0.14463 0.13752 RFO step: Lambda0=7.925500534D-13 Lambda=-1.74542664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01110842 RMS(Int)= 0.00002089 Iteration 2 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10110 0.00023 0.00000 0.04917 0.04916 4.15025 R2 2.05273 0.00037 0.00000 0.00136 0.00136 2.05409 R3 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R4 4.94815 0.00050 0.00000 0.04903 0.04904 4.99718 R5 4.61645 0.00025 0.00000 0.03538 0.03539 4.65183 R6 2.63368 0.00050 0.00000 -0.00001 -0.00001 2.63367 R7 4.61650 0.00025 0.00000 0.03533 0.03533 4.65183 R8 4.94809 0.00050 0.00000 0.04908 0.04909 4.99718 R9 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R10 2.05273 0.00037 0.00000 0.00136 0.00136 2.05409 R11 2.63369 0.00050 0.00000 -0.00002 -0.00002 2.63367 R12 2.06052 0.00051 0.00000 0.00169 0.00169 2.06221 R13 2.63369 0.00051 0.00000 -0.00001 -0.00001 2.63367 R14 5.36470 0.00074 0.00000 0.02548 0.02549 5.39019 R15 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 R16 2.05273 0.00038 0.00000 0.00136 0.00136 2.05409 R17 4.10112 0.00023 0.00000 0.04916 0.04914 4.15027 R18 4.61669 0.00025 0.00000 0.03520 0.03520 4.65189 R19 4.94805 0.00050 0.00000 0.04913 0.04913 4.99718 R20 4.94810 0.00050 0.00000 0.04908 0.04908 4.99719 R21 4.61668 0.00025 0.00000 0.03522 0.03522 4.65190 R22 2.06052 0.00051 0.00000 0.00168 0.00168 2.06221 R23 2.63368 0.00051 0.00000 -0.00001 -0.00001 2.63367 R24 2.05273 0.00038 0.00000 0.00136 0.00136 2.05409 R25 2.05259 0.00037 0.00000 0.00171 0.00170 2.05429 A1 1.99462 -0.00003 0.00000 0.00173 0.00171 1.99633 A2 2.07304 0.00001 0.00000 0.00200 0.00199 2.07503 A3 2.08846 0.00000 0.00000 0.00049 0.00048 2.08893 A4 1.99462 -0.00003 0.00000 0.00173 0.00172 1.99633 A5 2.08843 0.00000 0.00000 0.00052 0.00051 2.08893 A6 2.07307 0.00001 0.00000 0.00196 0.00195 2.07502 A7 2.04472 -0.00005 0.00000 -0.00031 -0.00032 2.04439 A8 2.12846 0.00005 0.00000 0.00409 0.00407 2.13253 A9 2.04470 -0.00005 0.00000 -0.00029 -0.00031 2.04440 A10 2.08842 0.00000 0.00000 0.00052 0.00051 2.08893 A11 2.07306 0.00001 0.00000 0.00197 0.00196 2.07502 A12 1.99460 -0.00003 0.00000 0.00174 0.00173 1.99633 A13 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A14 2.12847 0.00005 0.00000 0.00407 0.00405 2.13252 A15 2.04470 -0.00005 0.00000 -0.00029 -0.00030 2.04440 A16 2.07304 0.00001 0.00000 0.00199 0.00198 2.07502 A17 2.08844 0.00000 0.00000 0.00050 0.00050 2.08893 A18 1.99461 -0.00003 0.00000 0.00174 0.00172 1.99633 D1 2.91567 0.00004 0.00000 0.00569 0.00570 2.92137 D2 -0.61731 -0.00009 0.00000 0.01558 0.01559 -0.60173 D3 0.32376 0.00008 0.00000 -0.00319 -0.00320 0.32057 D4 3.07396 -0.00005 0.00000 0.00670 0.00669 3.08065 D5 -0.32363 -0.00008 0.00000 0.00306 0.00307 -0.32056 D6 -3.07380 0.00005 0.00000 -0.00686 -0.00685 -3.08065 D7 -2.91553 -0.00004 0.00000 -0.00583 -0.00583 -2.92137 D8 0.61749 0.00009 0.00000 -0.01575 -0.01575 0.60173 D9 -3.07377 0.00005 0.00000 -0.00687 -0.00686 -3.08063 D10 0.61758 0.00009 0.00000 -0.01581 -0.01581 0.60176 D11 -0.32357 -0.00008 0.00000 0.00301 0.00302 -0.32055 D12 -2.91541 -0.00004 0.00000 -0.00592 -0.00593 -2.92134 D13 -0.61746 -0.00009 0.00000 0.01570 0.01570 -0.60176 D14 3.07387 -0.00005 0.00000 0.00678 0.00677 3.08064 D15 2.91556 0.00004 0.00000 0.00578 0.00578 2.92134 D16 0.32370 0.00008 0.00000 -0.00314 -0.00315 0.32055 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.028776 0.001800 NO RMS Displacement 0.011108 0.001200 NO Predicted change in Energy=-8.914962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097788 1.220324 0.176627 2 6 0 1.098432 1.219722 0.176629 3 1 0 -1.110243 1.300810 1.260547 4 1 0 -1.322397 2.147362 -0.344815 5 1 0 1.323549 2.146637 -0.344813 6 1 0 1.110927 1.300202 1.260549 7 6 0 -1.426193 0.000383 -0.411789 8 1 0 -1.611770 0.000426 -1.487166 9 6 0 -1.098463 -1.219731 0.176648 10 1 0 -1.323570 -2.146652 -0.344787 11 1 0 -1.110996 -1.300195 1.260570 12 6 0 1.426171 -0.000399 -0.411782 13 1 0 1.611756 -0.000462 -1.487158 14 6 0 1.097764 -1.220330 0.176658 15 1 0 1.110237 -1.300796 1.260580 16 1 0 1.322367 -2.147377 -0.344769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.196220 0.000000 3 H 1.086975 2.461645 0.000000 4 H 1.087084 2.644396 1.827251 0.000000 5 H 2.644396 1.087084 3.035778 2.645946 0.000000 6 H 2.461644 1.086975 2.221169 3.035776 1.827252 7 C 1.393678 2.864743 2.141878 2.150529 3.488835 8 H 2.126155 3.405890 3.080983 2.449088 3.811468 9 C 2.440055 3.282876 2.743739 3.414584 4.179772 10 H 3.414582 4.179766 3.808884 4.294014 5.043765 11 H 2.743742 3.522284 2.601005 3.808884 4.514966 12 C 2.864744 1.393678 3.305030 3.488837 2.150530 13 H 3.405896 2.126156 4.080744 3.811476 2.449091 14 C 3.282870 2.440052 3.522251 4.179768 3.414583 15 H 3.522268 2.743739 3.420363 4.514952 3.808882 16 H 4.179763 3.414581 4.514934 5.043764 4.294014 6 7 8 9 10 6 H 0.000000 7 C 3.305029 0.000000 8 H 4.080739 1.091272 0.000000 9 C 3.522258 1.393680 2.126158 0.000000 10 H 4.514939 2.150530 2.449089 1.087083 0.000000 11 H 3.420381 2.141877 3.080981 1.086977 1.827251 12 C 2.141876 2.852364 3.222660 2.864750 3.488834 13 H 3.080982 3.222663 3.223526 3.405900 3.811468 14 C 2.743734 2.864745 3.405896 2.196226 2.644396 15 H 2.600998 3.305051 4.080761 2.461673 3.035801 16 H 3.808878 3.488832 3.811468 2.644394 2.645937 11 12 13 14 15 11 H 0.000000 12 C 3.305064 0.000000 13 H 4.080772 1.091272 0.000000 14 C 2.461679 1.393680 2.126158 0.000000 15 H 2.221233 2.141878 3.080983 1.086977 0.000000 16 H 3.035801 2.150530 2.449090 1.087083 1.827251 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 -1.098099 1.220037 0.176916 2 6 0 1.098121 1.220019 0.176919 3 1 0 -1.110575 1.300520 1.260836 4 1 0 -1.322954 2.147015 -0.344526 5 1 0 1.322992 2.146993 -0.344524 6 1 0 1.110594 1.300502 1.260839 7 6 0 -1.426180 0.000009 -0.411500 8 1 0 -1.611756 0.000003 -1.486877 9 6 0 -1.098126 -1.220018 0.176938 10 1 0 -1.322987 -2.146998 -0.344497 11 1 0 -1.110638 -1.300485 1.260860 12 6 0 1.426184 -0.000015 -0.411492 13 1 0 1.611770 -0.000029 -1.486868 14 6 0 1.098101 -1.220033 0.176947 15 1 0 1.110595 -1.300496 1.260870 16 1 0 1.322951 -2.147021 -0.344480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428355 3.5876803 2.2887681 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 225.3739328148 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= 20573078. 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) = -234.543084877 A.U. after 11 cycles Convg = 0.3805D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267632 -0.000085526 -0.000043292 2 6 0.000267530 -0.000085687 -0.000043051 3 1 -0.000053423 -0.000000509 -0.000061920 4 1 -0.000086451 -0.000041120 0.000037885 5 1 0.000086520 -0.000041223 0.000037880 6 1 0.000053314 -0.000000298 -0.000061902 7 6 -0.000176198 -0.000000744 0.000044288 8 1 0.000023477 -0.000000006 0.000090512 9 6 -0.000267012 0.000086914 -0.000043038 10 1 -0.000086782 0.000041094 0.000037887 11 1 -0.000051463 0.000000339 -0.000062474 12 6 0.000175879 -0.000000928 0.000044304 13 1 -0.000023442 -0.000000034 0.000090566 14 6 0.000267008 0.000086408 -0.000042960 15 1 0.000051844 0.000000434 -0.000062502 16 1 0.000086832 0.000040885 0.000037816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267632 RMS 0.000099511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177202 RMS 0.000069118 Search for a saddle point. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02192 0.00479 0.01909 0.01919 0.01999 Eigenvalues --- 0.02051 0.02237 0.02273 0.02508 0.02576 Eigenvalues --- 0.02680 0.02843 0.02932 0.03758 0.04510 Eigenvalues --- 0.09265 0.09738 0.09801 0.10364 0.11127 Eigenvalues --- 0.11557 0.11689 0.11805 0.14073 0.14673 Eigenvalues --- 0.17967 0.18692 0.23277 0.35574 0.35801 Eigenvalues --- 0.36940 0.37943 0.38028 0.38039 0.39149 Eigenvalues --- 0.39225 0.39302 0.41295 0.45207 0.51943 Eigenvalues --- 0.51999 0.550441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39860 -0.00616 -0.00971 0.24988 0.11849 R6 R7 R8 R9 R10 1 -0.08635 0.11861 0.24985 -0.00971 -0.00615 R11 R12 R13 R14 R15 1 -0.08636 0.00000 0.08633 0.00010 0.00971 R16 R17 R18 R19 R20 1 0.00615 -0.39856 -0.11875 -0.24978 -0.24984 R21 R22 R23 R24 R25 1 -0.11869 0.00000 0.08632 0.00616 0.00971 A1 A2 A3 A4 A5 1 0.02859 0.05121 0.05560 0.02859 0.05562 A6 A7 A8 A9 A10 1 0.05119 0.00736 0.00004 -0.00737 -0.05561 A11 A12 A13 A14 A15 1 -0.05116 -0.02861 0.00737 -0.00001 -0.00736 A16 A17 A18 D1 D2 1 -0.05118 -0.05558 -0.02861 0.14462 0.14317 D3 D4 D5 D6 D7 1 -0.13802 -0.13947 0.13785 0.13933 -0.14479 D8 D9 D10 D11 D12 1 -0.14331 -0.13932 0.14327 -0.13774 0.14485 D13 D14 D15 D16 1 -0.14317 0.13940 -0.14472 0.13786 RFO step: Lambda0=4.918964541D-13 Lambda=-1.53941399D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392346 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15025 0.00013 0.00000 0.01876 0.01876 4.16901 R2 2.05409 -0.00008 0.00000 -0.00021 -0.00021 2.05388 R3 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R4 4.99718 0.00010 0.00000 0.01749 0.01749 5.01467 R5 4.65183 0.00004 0.00000 0.01218 0.01218 4.66401 R6 2.63367 -0.00014 0.00000 -0.00081 -0.00081 2.63286 R7 4.65183 0.00004 0.00000 0.01217 0.01218 4.66401 R8 4.99718 0.00010 0.00000 0.01750 0.01750 5.01468 R9 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R10 2.05409 -0.00008 0.00000 -0.00021 -0.00021 2.05388 R11 2.63367 -0.00014 0.00000 -0.00081 -0.00081 2.63286 R12 2.06221 -0.00009 0.00000 -0.00022 -0.00022 2.06198 R13 2.63367 -0.00014 0.00000 -0.00081 -0.00081 2.63286 R14 5.39019 0.00018 0.00000 0.00808 0.00808 5.39827 R15 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 R16 2.05409 -0.00008 0.00000 -0.00021 -0.00021 2.05388 R17 4.15027 0.00013 0.00000 0.01875 0.01875 4.16902 R18 4.65189 0.00004 0.00000 0.01213 0.01213 4.66401 R19 4.99718 0.00010 0.00000 0.01750 0.01750 5.01468 R20 4.99719 0.00010 0.00000 0.01749 0.01749 5.01468 R21 4.65190 0.00004 0.00000 0.01212 0.01212 4.66402 R22 2.06221 -0.00009 0.00000 -0.00022 -0.00022 2.06198 R23 2.63367 -0.00014 0.00000 -0.00081 -0.00081 2.63286 R24 2.05409 -0.00008 0.00000 -0.00021 -0.00021 2.05388 R25 2.05429 -0.00010 0.00000 -0.00015 -0.00015 2.05414 A1 1.99633 -0.00001 0.00000 0.00075 0.00075 1.99708 A2 2.07503 -0.00001 0.00000 0.00084 0.00083 2.07586 A3 2.08893 0.00001 0.00000 0.00062 0.00062 2.08955 A4 1.99633 -0.00001 0.00000 0.00075 0.00075 1.99708 A5 2.08893 0.00001 0.00000 0.00062 0.00062 2.08956 A6 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A7 2.04439 0.00000 0.00000 0.00017 0.00017 2.04456 A8 2.13253 -0.00001 0.00000 0.00145 0.00144 2.13397 A9 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A10 2.08893 0.00001 0.00000 0.00063 0.00062 2.08955 A11 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A12 1.99633 -0.00001 0.00000 0.00075 0.00075 1.99708 A13 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A14 2.13252 -0.00001 0.00000 0.00145 0.00145 2.13397 A15 2.04440 0.00000 0.00000 0.00017 0.00017 2.04456 A16 2.07502 -0.00001 0.00000 0.00084 0.00084 2.07586 A17 2.08893 0.00001 0.00000 0.00063 0.00062 2.08955 A18 1.99633 -0.00001 0.00000 0.00075 0.00075 1.99708 D1 2.92137 -0.00001 0.00000 0.00200 0.00200 2.92338 D2 -0.60173 -0.00002 0.00000 0.00733 0.00733 -0.59440 D3 0.32057 0.00002 0.00000 -0.00271 -0.00271 0.31786 D4 3.08065 0.00001 0.00000 0.00262 0.00262 3.08327 D5 -0.32056 -0.00002 0.00000 0.00270 0.00270 -0.31786 D6 -3.08065 -0.00001 0.00000 -0.00263 -0.00263 -3.08327 D7 -2.92137 0.00001 0.00000 -0.00201 -0.00202 -2.92338 D8 0.60173 0.00002 0.00000 -0.00734 -0.00734 0.59439 D9 -3.08063 -0.00001 0.00000 -0.00264 -0.00264 -3.08327 D10 0.60176 0.00002 0.00000 -0.00737 -0.00737 0.59439 D11 -0.32055 -0.00002 0.00000 0.00269 0.00269 -0.31786 D12 -2.92134 0.00001 0.00000 -0.00204 -0.00204 -2.92338 D13 -0.60176 -0.00002 0.00000 0.00736 0.00736 -0.59440 D14 3.08064 0.00001 0.00000 0.00263 0.00263 3.08327 D15 2.92134 -0.00001 0.00000 0.00203 0.00203 2.92337 D16 0.32055 0.00002 0.00000 -0.00270 -0.00270 0.31786 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009839 0.001800 NO RMS Displacement 0.003923 0.001200 NO Predicted change in Energy=-7.719345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102753 1.220438 0.176640 2 6 0 1.103394 1.219829 0.176655 3 1 0 -1.112506 1.300573 1.260502 4 1 0 -1.327595 2.147423 -0.344634 5 1 0 1.328751 2.146695 -0.344609 6 1 0 1.113178 1.299950 1.260518 7 6 0 -1.428332 0.000383 -0.412095 8 1 0 -1.614742 0.000421 -1.487208 9 6 0 -1.103422 -1.219837 0.176669 10 1 0 -1.328776 -2.146712 -0.344580 11 1 0 -1.113216 -1.299939 1.260534 12 6 0 1.428308 -0.000400 -0.412085 13 1 0 1.614725 -0.000458 -1.487197 14 6 0 1.102726 -1.220445 0.176670 15 1 0 1.112473 -1.300560 1.260534 16 1 0 1.327571 -2.147440 -0.344585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206147 0.000000 3 H 1.086864 2.468088 0.000000 4 H 1.087006 2.653654 1.827534 0.000000 5 H 2.653652 1.087006 3.041717 2.656347 0.000000 6 H 2.468089 1.086864 2.225684 3.041726 1.827534 7 C 1.393250 2.871117 2.141920 2.150461 3.494670 8 H 2.125785 3.412280 3.080998 2.448989 3.817876 9 C 2.440275 3.289682 2.743582 3.414740 4.185778 10 H 3.414740 4.185778 3.808784 4.294135 5.049336 11 H 2.743580 3.526667 2.600512 3.808783 4.518735 12 C 2.871117 1.393249 3.308446 3.494667 2.150461 13 H 3.412276 2.125785 4.084155 3.817865 2.448991 14 C 3.289688 2.440274 3.526681 4.185780 3.414740 15 H 3.526681 2.743581 3.422926 4.518748 3.808783 16 H 4.185780 3.414740 4.518747 5.049332 4.294135 6 7 8 9 10 6 H 0.000000 7 C 3.308441 0.000000 8 H 4.084154 1.091154 0.000000 9 C 3.526665 1.393250 2.125786 0.000000 10 H 4.518734 2.150461 2.448990 1.087006 0.000000 11 H 3.422901 2.141920 3.080998 1.086865 1.827534 12 C 2.141919 2.856640 3.227389 2.871118 3.494671 13 H 3.080998 3.227389 3.229466 3.412281 3.817876 14 C 2.743579 2.871118 3.412276 2.206148 2.653653 15 H 2.600510 3.308448 4.084156 2.468090 3.041720 16 H 3.808781 3.494668 3.817866 2.653655 2.656348 11 12 13 14 15 11 H 0.000000 12 C 3.308444 0.000000 13 H 4.084157 1.091154 0.000000 14 C 2.468092 1.393250 2.125786 0.000000 15 H 2.225689 2.141920 3.080998 1.086864 0.000000 16 H 3.041728 2.150461 2.448990 1.087006 1.827534 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 -1.103082 1.220133 0.176988 2 6 0 1.103065 1.220144 0.177003 3 1 0 -1.112858 1.300266 1.260850 4 1 0 -1.328184 2.147056 -0.344286 5 1 0 1.328162 2.147073 -0.344261 6 1 0 1.112826 1.300267 1.260866 7 6 0 -1.428319 -0.000013 -0.411747 8 1 0 -1.614728 -0.000027 -1.486860 9 6 0 -1.103067 -1.220141 0.177017 10 1 0 -1.328161 -2.147079 -0.344232 11 1 0 -1.112838 -1.300246 1.260882 12 6 0 1.428322 0.000006 -0.411737 13 1 0 1.614738 0.000000 -1.486849 14 6 0 1.103082 -1.220130 0.177018 15 1 0 1.112851 -1.300243 1.260881 16 1 0 1.328187 -2.147062 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421742 3.5681426 2.2807403 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 225.1567058152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20573370. SCF Done: E(RB+HF-LYP) = -234.543093036 A.U. after 8 cycles Convg = 0.8921D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015482 0.000005129 0.000000348 2 6 0.000015490 0.000005267 0.000000307 3 1 -0.000005365 -0.000001228 -0.000013236 4 1 -0.000003356 -0.000015199 0.000009646 5 1 0.000003345 -0.000015174 0.000009611 6 1 0.000005425 -0.000001191 -0.000013274 7 6 -0.000022890 -0.000000164 -0.000012442 8 1 0.000003362 -0.000000036 0.000019132 9 6 -0.000015544 -0.000004939 0.000000240 10 1 -0.000003335 0.000015177 0.000009617 11 1 -0.000005281 0.000001192 -0.000013306 12 6 0.000022921 -0.000000289 -0.000012399 13 1 -0.000003358 0.000000017 0.000019128 14 6 0.000015446 -0.000004925 0.000000328 15 1 0.000005264 0.000001216 -0.000013314 16 1 0.000003357 0.000015147 0.000009613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022921 RMS 0.000010544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019556 RMS 0.000008792 Search for a saddle point. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02192 0.00457 0.01909 0.01919 0.01999 Eigenvalues --- 0.02051 0.02237 0.02273 0.02508 0.02576 Eigenvalues --- 0.02681 0.02846 0.02932 0.03758 0.04513 Eigenvalues --- 0.09265 0.09737 0.09801 0.10364 0.11127 Eigenvalues --- 0.11557 0.11689 0.11806 0.14073 0.14673 Eigenvalues --- 0.17967 0.18693 0.23277 0.35574 0.35801 Eigenvalues --- 0.36912 0.37926 0.38027 0.38039 0.39149 Eigenvalues --- 0.39216 0.39301 0.41295 0.45207 0.51943 Eigenvalues --- 0.51999 0.550151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39843 -0.00613 -0.00977 0.24998 0.11844 R6 R7 R8 R9 R10 1 -0.08637 0.11855 0.24995 -0.00977 -0.00613 R11 R12 R13 R14 R15 1 -0.08637 0.00000 0.08635 0.00009 0.00977 R16 R17 R18 R19 R20 1 0.00613 -0.39840 -0.11870 -0.24990 -0.24996 R21 R22 R23 R24 R25 1 -0.11865 0.00000 0.08634 0.00613 0.00977 A1 A2 A3 A4 A5 1 0.02812 0.05077 0.05525 0.02812 0.05528 A6 A7 A8 A9 A10 1 0.05075 0.00738 0.00004 -0.00740 -0.05526 A11 A12 A13 A14 A15 1 -0.05072 -0.02814 0.00740 -0.00001 -0.00738 A16 A17 A18 D1 D2 1 -0.05074 -0.05524 -0.02814 0.14467 0.14323 D3 D4 D5 D6 D7 1 -0.13820 -0.13964 0.13803 0.13950 -0.14484 D8 D9 D10 D11 D12 1 -0.14338 -0.13948 0.14335 -0.13792 0.14490 D13 D14 D15 D16 1 -0.14325 0.13957 -0.14477 0.13804 RFO step: Lambda0=7.678753466D-14 Lambda=-7.37665038D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027078 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16901 0.00001 0.00000 0.00120 0.00120 4.17021 R2 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R3 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R4 5.01467 0.00000 0.00000 0.00113 0.00113 5.01581 R5 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R6 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R7 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R8 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R9 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R10 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R11 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R12 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R13 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R14 5.39827 0.00002 0.00000 0.00066 0.00066 5.39893 R15 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 R16 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R17 4.16902 0.00001 0.00000 0.00120 0.00120 4.17021 R18 4.66401 0.00000 0.00000 0.00078 0.00078 4.66480 R19 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R20 5.01468 0.00000 0.00000 0.00113 0.00113 5.01581 R21 4.66402 0.00000 0.00000 0.00078 0.00078 4.66480 R22 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R23 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R24 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R25 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05410 A1 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A2 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A3 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A4 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A5 2.08956 0.00000 0.00000 0.00004 0.00004 2.08959 A6 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A7 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A8 2.13397 0.00000 0.00000 0.00005 0.00005 2.13402 A9 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A10 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A11 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A12 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 A13 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A14 2.13397 0.00000 0.00000 0.00005 0.00005 2.13402 A15 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A16 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A17 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A18 1.99708 0.00000 0.00000 0.00004 0.00004 1.99712 D1 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D2 -0.59440 0.00000 0.00000 0.00041 0.00041 -0.59398 D3 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D4 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D5 -0.31786 0.00000 0.00000 0.00015 0.00015 -0.31772 D6 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D7 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D8 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59398 D9 -3.08327 0.00000 0.00000 -0.00018 -0.00018 -3.08345 D10 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59398 D11 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D12 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D13 -0.59440 0.00000 0.00000 0.00042 0.00042 -0.59398 D14 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D15 2.92337 0.00000 0.00000 0.00009 0.00009 2.92347 D16 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.688321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6537 -DE/DX = 0.0 ! ! R5 R(1,6) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,7) 1.3932 -DE/DX = 0.0 ! ! R7 R(2,3) 2.4681 -DE/DX = 0.0 ! ! R8 R(2,4) 2.6537 -DE/DX = 0.0 ! ! R9 R(2,5) 1.087 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R11 R(2,12) 1.3932 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R14 R(7,12) 2.8566 -DE/DX = 0.0 ! ! R15 R(9,10) 1.087 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R17 R(9,14) 2.2061 -DE/DX = 0.0 ! ! R18 R(9,15) 2.4681 -DE/DX = 0.0 ! ! R19 R(9,16) 2.6537 -DE/DX = 0.0 ! ! R20 R(10,14) 2.6537 -DE/DX = 0.0 ! ! R21 R(11,14) 2.4681 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(3,1,4) 114.4244 -DE/DX = 0.0 ! ! A2 A(3,1,7) 118.938 -DE/DX = 0.0 ! ! A3 A(4,1,7) 119.7226 -DE/DX = 0.0 ! ! A4 A(5,2,6) 114.4244 -DE/DX = 0.0 ! ! A5 A(5,2,12) 119.7227 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.938 -DE/DX = 0.0 ! ! A7 A(1,7,8) 117.1448 -DE/DX = 0.0 ! ! A8 A(1,7,9) 122.2675 -DE/DX = 0.0 ! ! A9 A(8,7,9) 117.1448 -DE/DX = 0.0 ! ! A10 A(7,9,10) 119.7227 -DE/DX = 0.0 ! ! A11 A(7,9,11) 118.938 -DE/DX = 0.0 ! ! A12 A(10,9,11) 114.4244 -DE/DX = 0.0 ! ! A13 A(2,12,13) 117.1449 -DE/DX = 0.0 ! ! A14 A(2,12,14) 122.2675 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.1448 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.938 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.7227 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.4244 -DE/DX = 0.0 ! ! D1 D(3,1,7,8) 167.4971 -DE/DX = 0.0 ! ! D2 D(3,1,7,9) -34.0566 -DE/DX = 0.0 ! ! D3 D(4,1,7,8) 18.2118 -DE/DX = 0.0 ! ! D4 D(4,1,7,9) 176.6582 -DE/DX = 0.0 ! ! D5 D(5,2,12,13) -18.2121 -DE/DX = 0.0 ! ! D6 D(5,2,12,14) -176.6585 -DE/DX = 0.0 ! ! D7 D(6,2,12,13) -167.4974 -DE/DX = 0.0 ! ! D8 D(6,2,12,14) 34.0562 -DE/DX = 0.0 ! ! D9 D(1,7,9,10) -176.6584 -DE/DX = 0.0 ! ! D10 D(1,7,9,11) 34.0563 -DE/DX = 0.0 ! ! D11 D(8,7,9,10) -18.2121 -DE/DX = 0.0 ! ! D12 D(8,7,9,11) -167.4973 -DE/DX = 0.0 ! ! D13 D(2,12,14,15) -34.0566 -DE/DX = 0.0 ! ! D14 D(2,12,14,16) 176.6582 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 167.497 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.2118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102753 1.220438 0.176640 2 6 0 1.103394 1.219829 0.176655 3 1 0 -1.112506 1.300573 1.260502 4 1 0 -1.327595 2.147423 -0.344634 5 1 0 1.328751 2.146695 -0.344609 6 1 0 1.113178 1.299950 1.260518 7 6 0 -1.428332 0.000383 -0.412095 8 1 0 -1.614742 0.000421 -1.487208 9 6 0 -1.103422 -1.219837 0.176669 10 1 0 -1.328776 -2.146712 -0.344580 11 1 0 -1.113216 -1.299939 1.260534 12 6 0 1.428308 -0.000400 -0.412085 13 1 0 1.614725 -0.000458 -1.487197 14 6 0 1.102726 -1.220445 0.176670 15 1 0 1.112473 -1.300560 1.260534 16 1 0 1.327571 -2.147440 -0.344585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206147 0.000000 3 H 1.086864 2.468088 0.000000 4 H 1.087006 2.653654 1.827534 0.000000 5 H 2.653652 1.087006 3.041717 2.656347 0.000000 6 H 2.468089 1.086864 2.225684 3.041726 1.827534 7 C 1.393250 2.871117 2.141920 2.150461 3.494670 8 H 2.125785 3.412280 3.080998 2.448989 3.817876 9 C 2.440275 3.289682 2.743582 3.414740 4.185778 10 H 3.414740 4.185778 3.808784 4.294135 5.049336 11 H 2.743580 3.526667 2.600512 3.808783 4.518735 12 C 2.871117 1.393249 3.308446 3.494667 2.150461 13 H 3.412276 2.125785 4.084155 3.817865 2.448991 14 C 3.289688 2.440274 3.526681 4.185780 3.414740 15 H 3.526681 2.743581 3.422926 4.518748 3.808783 16 H 4.185780 3.414740 4.518747 5.049332 4.294135 6 7 8 9 10 6 H 0.000000 7 C 3.308441 0.000000 8 H 4.084154 1.091154 0.000000 9 C 3.526665 1.393250 2.125786 0.000000 10 H 4.518734 2.150461 2.448990 1.087006 0.000000 11 H 3.422901 2.141920 3.080998 1.086865 1.827534 12 C 2.141919 2.856640 3.227389 2.871118 3.494671 13 H 3.080998 3.227389 3.229466 3.412281 3.817876 14 C 2.743579 2.871118 3.412276 2.206148 2.653653 15 H 2.600510 3.308448 4.084156 2.468090 3.041720 16 H 3.808781 3.494668 3.817866 2.653655 2.656348 11 12 13 14 15 11 H 0.000000 12 C 3.308444 0.000000 13 H 4.084157 1.091154 0.000000 14 C 2.468092 1.393250 2.125786 0.000000 15 H 2.225689 2.141920 3.080998 1.086864 0.000000 16 H 3.041728 2.150461 2.448990 1.087006 1.827534 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 -1.103082 1.220133 0.176988 2 6 0 1.103065 1.220144 0.177003 3 1 0 -1.112858 1.300266 1.260850 4 1 0 -1.328184 2.147056 -0.344286 5 1 0 1.328162 2.147073 -0.344261 6 1 0 1.112826 1.300267 1.260866 7 6 0 -1.428319 -0.000013 -0.411747 8 1 0 -1.614728 -0.000027 -1.486860 9 6 0 -1.103067 -1.220141 0.177017 10 1 0 -1.328161 -2.147079 -0.344232 11 1 0 -1.112838 -1.300246 1.260882 12 6 0 1.428322 0.000006 -0.411737 13 1 0 1.614738 0.000000 -1.486849 14 6 0 1.103082 -1.220130 0.177018 15 1 0 1.112851 -1.300243 1.260881 16 1 0 1.328187 -2.147062 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421742 3.5681426 2.2807403 ********************************************************************** 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 -- -10.18444 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47615 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22871 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09660 0.11579 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14032 0.17726 0.18741 0.19107 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23468 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40852 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64530 0.64803 0.67156 0.70492 0.72817 Alpha virt. eigenvalues -- 0.78200 0.79566 0.83967 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89969 0.91138 0.92629 Alpha virt. eigenvalues -- 0.94167 0.95473 0.98040 1.01378 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21500 1.21880 1.27790 1.42533 Alpha virt. eigenvalues -- 1.52995 1.53126 1.53263 1.60712 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78184 1.81259 1.86666 1.89400 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05783 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13719 2.17962 2.25902 2.25976 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35459 2.50907 2.51900 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76021 2.81149 2.85085 Alpha virt. eigenvalues -- 2.89328 4.11768 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42738 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092671 0.107733 0.370467 0.364834 -0.007195 -0.013127 2 C 0.107733 5.092670 -0.013127 -0.007195 0.364834 0.370467 3 H 0.370467 -0.013127 0.575636 -0.041533 0.000863 -0.003868 4 H 0.364834 -0.007195 -0.041533 0.567535 -0.001475 0.000863 5 H -0.007195 0.364834 0.000863 -0.001475 0.567535 -0.041533 6 H -0.013127 0.370467 -0.003868 0.000863 -0.041533 0.575636 7 C 0.566539 -0.023346 -0.035402 -0.025869 0.000375 -0.001342 8 H -0.054236 0.000339 0.005750 -0.007039 0.000054 -0.000052 9 C -0.042817 -0.021205 -0.008933 0.005212 0.000207 0.001183 10 H 0.005212 0.000207 -0.000054 -0.000208 -0.000002 -0.000008 11 H -0.008933 0.001183 0.004999 -0.000054 -0.000008 -0.000174 12 C -0.023346 0.566540 -0.001342 0.000375 -0.025869 -0.035402 13 H 0.000339 -0.054236 -0.000052 0.000054 -0.007039 0.005750 14 C -0.021205 -0.042817 0.001183 0.000207 0.005212 -0.008933 15 H 0.001183 -0.008933 -0.000174 -0.000008 -0.000054 0.004999 16 H 0.000207 0.005212 -0.000008 -0.000002 -0.000208 -0.000054 7 8 9 10 11 12 1 C 0.566539 -0.054236 -0.042817 0.005212 -0.008933 -0.023346 2 C -0.023346 0.000339 -0.021205 0.000207 0.001183 0.566540 3 H -0.035402 0.005750 -0.008933 -0.000054 0.004999 -0.001342 4 H -0.025869 -0.007039 0.005212 -0.000208 -0.000054 0.000375 5 H 0.000375 0.000054 0.000207 -0.000002 -0.000008 -0.025869 6 H -0.001342 -0.000052 0.001183 -0.000008 -0.000174 -0.035402 7 C 4.723913 0.377115 0.566539 -0.025869 -0.035402 -0.041616 8 H 0.377115 0.617647 -0.054236 -0.007039 0.005750 -0.001130 9 C 0.566539 -0.054236 5.092670 0.364834 0.370467 -0.023346 10 H -0.025869 -0.007039 0.364834 0.567535 -0.041533 0.000375 11 H -0.035402 0.005750 0.370467 -0.041533 0.575636 -0.001342 12 C -0.041616 -0.001130 -0.023346 0.000375 -0.001342 4.723913 13 H -0.001130 -0.000315 0.000339 0.000054 -0.000052 0.377115 14 C -0.023346 0.000339 0.107733 -0.007195 -0.013127 0.566539 15 H -0.001342 -0.000052 -0.013127 0.000863 -0.003868 -0.035402 16 H 0.000375 0.000054 -0.007195 -0.001475 0.000863 -0.025869 13 14 15 16 1 C 0.000339 -0.021205 0.001183 0.000207 2 C -0.054236 -0.042817 -0.008933 0.005212 3 H -0.000052 0.001183 -0.000174 -0.000008 4 H 0.000054 0.000207 -0.000008 -0.000002 5 H -0.007039 0.005212 -0.000054 -0.000208 6 H 0.005750 -0.008933 0.004999 -0.000054 7 C -0.001130 -0.023346 -0.001342 0.000375 8 H -0.000315 0.000339 -0.000052 0.000054 9 C 0.000339 0.107733 -0.013127 -0.007195 10 H 0.000054 -0.007195 0.000863 -0.001475 11 H -0.000052 -0.013127 -0.003868 0.000863 12 C 0.377115 0.566539 -0.035402 -0.025869 13 H 0.617647 -0.054236 0.005750 -0.007039 14 C -0.054236 5.092670 0.370467 0.364834 15 H 0.005750 0.370467 0.575636 -0.041533 16 H -0.007039 0.364834 -0.041533 0.567535 Mulliken atomic charges: 1 1 C -0.338325 2 C -0.338325 3 H 0.145593 4 H 0.144303 5 H 0.144303 6 H 0.145593 7 C -0.020192 8 H 0.117051 9 C -0.338325 10 H 0.144303 11 H 0.145593 12 C -0.020192 13 H 0.117051 14 C -0.338325 15 H 0.145593 16 H 0.144303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048429 2 C -0.048429 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.096858 8 H 0.000000 9 C -0.048429 10 H 0.000000 11 H 0.000000 12 C 0.096858 13 H 0.000000 14 C -0.048429 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5683 ZZ= -35.6117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5980 YY= 2.3207 ZZ= 2.2773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5275 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5457 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0241 YYYY= -319.1275 ZZZZ= -94.8304 XXXY= -0.0003 XXXZ= -0.0007 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= -0.0005 ZZZY= 0.0011 XXYY= -119.4653 XXZZ= -78.9991 YYZZ= -70.2660 XXYZ= 0.0004 YYXZ= -0.0002 ZZXY= -0.0001 N-N= 2.251567058152D+02 E-N=-9.924608157361D+02 KE= 2.321693677267D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connectivity||bo at opt+freq||0,1|C,-1.1027531058,1.2204377961,0.1766400622|C,1.1033938 568,1.2198292472,0.176654808|H,-1.1125060387,1.300573231,1.2605022957| H,-1.3275952421,2.1474231836,-0.3446335523|H,1.3287513351,2.1466951629 ,-0.3446085319|H,1.1131778091,1.2999499776,1.2605179136|C,-1.428332214 6,0.0003827168,-0.4120945399|H,-1.6147416046,0.0004212346,-1.487207742 8|C,-1.1034223214,-1.2198368377,0.1766693512|H,-1.328776353,-2.1467116 044,-0.3445797303|H,-1.1132157649,-1.2999387125,1.2605338377|C,1.42830 8094,-0.0004001567,-0.41208523|H,1.6147246942,-0.0004577724,-1.4871971 629|C,1.1027256819,-1.2204448286,0.1766697868|H,1.1124727604,-1.300559 9859,1.2605336966|H,1.3275714136,-2.1474396515,-0.3445852619||Version= IA32W-G03RevE.01|State=1-A|HF=-234.543093|RMSD=8.921e-009|RMSF=1.054e- 005|Thermal=0.|Dipole=0.0000002,0.0000003,0.0241682|PG=C01 [X(C6H10)]| |@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 12 minutes 28.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:48:18 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------- boat opt+freq ------------- Redundant internal coordinates taken from checkpoint file: H:\Lab\3d Module\boat_reopt_freq_6_31Gd.chk Charge = 0 Multiplicity = 1 C,0,-1.1027531058,1.2204377961,0.1766400622 C,0,1.1033938568,1.2198292472,0.176654808 H,0,-1.1125060387,1.300573231,1.2605022957 H,0,-1.3275952421,2.1474231836,-0.3446335523 H,0,1.3287513351,2.1466951629,-0.3446085319 H,0,1.1131778091,1.2999499776,1.2605179136 C,0,-1.4283322146,0.0003827168,-0.4120945399 H,0,-1.6147416046,0.0004212346,-1.4872077428 C,0,-1.1034223214,-1.2198368377,0.1766693512 H,0,-1.328776353,-2.1467116044,-0.3445797303 H,0,-1.1132157649,-1.2999387125,1.2605338377 C,0,1.428308094,-0.0004001567,-0.41208523 H,0,1.6147246942,-0.0004577724,-1.4871971629 C,0,1.1027256819,-1.2204448286,0.1766697868 H,0,1.1124727604,-1.3005599859,1.2605336966 H,0,1.3275714136,-2.1474396515,-0.3445852619 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2061 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.6537 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.4681 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.4681 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.6537 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.087 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(2,12) 1.3932 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.8566 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.087 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(9,14) 2.2061 calculate D2E/DX2 analytically ! ! R18 R(9,15) 2.4681 calculate D2E/DX2 analytically ! ! R19 R(9,16) 2.6537 calculate D2E/DX2 analytically ! ! R20 R(10,14) 2.6537 calculate D2E/DX2 analytically ! ! R21 R(11,14) 2.4681 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3932 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 114.4244 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 118.938 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 119.7226 calculate D2E/DX2 analytically ! ! A4 A(5,2,6) 114.4244 calculate D2E/DX2 analytically ! ! A5 A(5,2,12) 119.7227 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 118.938 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 117.1448 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 122.2675 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 117.1448 calculate D2E/DX2 analytically ! ! A10 A(7,9,10) 119.7227 calculate D2E/DX2 analytically ! ! A11 A(7,9,11) 118.938 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 114.4244 calculate D2E/DX2 analytically ! ! A13 A(2,12,13) 117.1449 calculate D2E/DX2 analytically ! ! A14 A(2,12,14) 122.2675 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.1448 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.938 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.7227 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.4244 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,8) 167.4971 calculate D2E/DX2 analytically ! ! D2 D(3,1,7,9) -34.0566 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,8) 18.2118 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,9) 176.6582 calculate D2E/DX2 analytically ! ! D5 D(5,2,12,13) -18.2121 calculate D2E/DX2 analytically ! ! D6 D(5,2,12,14) -176.6585 calculate D2E/DX2 analytically ! ! D7 D(6,2,12,13) -167.4974 calculate D2E/DX2 analytically ! ! D8 D(6,2,12,14) 34.0562 calculate D2E/DX2 analytically ! ! D9 D(1,7,9,10) -176.6584 calculate D2E/DX2 analytically ! ! D10 D(1,7,9,11) 34.0563 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,10) -18.2121 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,11) -167.4973 calculate D2E/DX2 analytically ! ! D13 D(2,12,14,15) -34.0566 calculate D2E/DX2 analytically ! ! D14 D(2,12,14,16) 176.6582 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 167.497 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.2118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102753 1.220438 0.176640 2 6 0 1.103394 1.219829 0.176655 3 1 0 -1.112506 1.300573 1.260502 4 1 0 -1.327595 2.147423 -0.344634 5 1 0 1.328751 2.146695 -0.344609 6 1 0 1.113178 1.299950 1.260518 7 6 0 -1.428332 0.000383 -0.412095 8 1 0 -1.614742 0.000421 -1.487208 9 6 0 -1.103422 -1.219837 0.176669 10 1 0 -1.328776 -2.146712 -0.344580 11 1 0 -1.113216 -1.299939 1.260534 12 6 0 1.428308 -0.000400 -0.412085 13 1 0 1.614725 -0.000458 -1.487197 14 6 0 1.102726 -1.220445 0.176670 15 1 0 1.112473 -1.300560 1.260534 16 1 0 1.327571 -2.147440 -0.344585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206147 0.000000 3 H 1.086864 2.468088 0.000000 4 H 1.087006 2.653654 1.827534 0.000000 5 H 2.653652 1.087006 3.041717 2.656347 0.000000 6 H 2.468089 1.086864 2.225684 3.041726 1.827534 7 C 1.393250 2.871117 2.141920 2.150461 3.494670 8 H 2.125785 3.412280 3.080998 2.448989 3.817876 9 C 2.440275 3.289682 2.743582 3.414740 4.185778 10 H 3.414740 4.185778 3.808784 4.294135 5.049336 11 H 2.743580 3.526667 2.600512 3.808783 4.518735 12 C 2.871117 1.393249 3.308446 3.494667 2.150461 13 H 3.412276 2.125785 4.084155 3.817865 2.448991 14 C 3.289688 2.440274 3.526681 4.185780 3.414740 15 H 3.526681 2.743581 3.422926 4.518748 3.808783 16 H 4.185780 3.414740 4.518747 5.049332 4.294135 6 7 8 9 10 6 H 0.000000 7 C 3.308441 0.000000 8 H 4.084154 1.091154 0.000000 9 C 3.526665 1.393250 2.125786 0.000000 10 H 4.518734 2.150461 2.448990 1.087006 0.000000 11 H 3.422901 2.141920 3.080998 1.086865 1.827534 12 C 2.141919 2.856640 3.227389 2.871118 3.494671 13 H 3.080998 3.227389 3.229466 3.412281 3.817876 14 C 2.743579 2.871118 3.412276 2.206148 2.653653 15 H 2.600510 3.308448 4.084156 2.468090 3.041720 16 H 3.808781 3.494668 3.817866 2.653655 2.656348 11 12 13 14 15 11 H 0.000000 12 C 3.308444 0.000000 13 H 4.084157 1.091154 0.000000 14 C 2.468092 1.393250 2.125786 0.000000 15 H 2.225689 2.141920 3.080998 1.086864 0.000000 16 H 3.041728 2.150461 2.448990 1.087006 1.827534 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 -1.103082 1.220133 0.176988 2 6 0 1.103065 1.220144 0.177003 3 1 0 -1.112858 1.300266 1.260850 4 1 0 -1.328184 2.147056 -0.344286 5 1 0 1.328162 2.147073 -0.344261 6 1 0 1.112826 1.300267 1.260866 7 6 0 -1.428319 -0.000013 -0.411747 8 1 0 -1.614728 -0.000027 -1.486860 9 6 0 -1.103067 -1.220141 0.177017 10 1 0 -1.328161 -2.147079 -0.344232 11 1 0 -1.112838 -1.300246 1.260882 12 6 0 1.428322 0.000006 -0.411737 13 1 0 1.614738 0.000000 -1.486849 14 6 0 1.103082 -1.220130 0.177018 15 1 0 1.112851 -1.300243 1.260881 16 1 0 1.328187 -2.147062 -0.344237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421742 3.5681426 2.2807403 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 225.1567058152 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:\Lab\3d Module\boat_reopt_freq_6_31Gd.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20573370. SCF Done: E(RB+HF-LYP) = -234.543093036 A.U. after 1 cycles Convg = 0.2264D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459386. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 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 -- -10.18444 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47615 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22871 -0.21271 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09660 0.11579 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14032 0.17726 0.18741 0.19107 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23468 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40852 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64530 0.64803 0.67156 0.70492 0.72817 Alpha virt. eigenvalues -- 0.78200 0.79566 0.83967 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89969 0.91138 0.92629 Alpha virt. eigenvalues -- 0.94167 0.95473 0.98040 1.01378 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21500 1.21880 1.27790 1.42533 Alpha virt. eigenvalues -- 1.52995 1.53126 1.53263 1.60712 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78184 1.81259 1.86666 1.89400 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05783 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13719 2.17962 2.25902 2.25976 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35459 2.50907 2.51900 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76021 2.81149 2.85085 Alpha virt. eigenvalues -- 2.89328 4.11768 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42738 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092670 0.107733 0.370467 0.364834 -0.007195 -0.013127 2 C 0.107733 5.092670 -0.013127 -0.007195 0.364834 0.370467 3 H 0.370467 -0.013127 0.575636 -0.041533 0.000863 -0.003868 4 H 0.364834 -0.007195 -0.041533 0.567535 -0.001475 0.000863 5 H -0.007195 0.364834 0.000863 -0.001475 0.567535 -0.041533 6 H -0.013127 0.370467 -0.003868 0.000863 -0.041533 0.575636 7 C 0.566539 -0.023346 -0.035402 -0.025869 0.000375 -0.001342 8 H -0.054236 0.000339 0.005750 -0.007039 0.000054 -0.000052 9 C -0.042817 -0.021205 -0.008933 0.005212 0.000207 0.001183 10 H 0.005212 0.000207 -0.000054 -0.000208 -0.000002 -0.000008 11 H -0.008933 0.001183 0.004999 -0.000054 -0.000008 -0.000174 12 C -0.023346 0.566540 -0.001342 0.000375 -0.025869 -0.035402 13 H 0.000339 -0.054236 -0.000052 0.000054 -0.007039 0.005750 14 C -0.021205 -0.042817 0.001183 0.000207 0.005212 -0.008933 15 H 0.001183 -0.008933 -0.000174 -0.000008 -0.000054 0.004999 16 H 0.000207 0.005212 -0.000008 -0.000002 -0.000208 -0.000054 7 8 9 10 11 12 1 C 0.566539 -0.054236 -0.042817 0.005212 -0.008933 -0.023346 2 C -0.023346 0.000339 -0.021205 0.000207 0.001183 0.566540 3 H -0.035402 0.005750 -0.008933 -0.000054 0.004999 -0.001342 4 H -0.025869 -0.007039 0.005212 -0.000208 -0.000054 0.000375 5 H 0.000375 0.000054 0.000207 -0.000002 -0.000008 -0.025869 6 H -0.001342 -0.000052 0.001183 -0.000008 -0.000174 -0.035402 7 C 4.723913 0.377115 0.566539 -0.025869 -0.035402 -0.041616 8 H 0.377115 0.617647 -0.054236 -0.007039 0.005750 -0.001130 9 C 0.566539 -0.054236 5.092670 0.364834 0.370467 -0.023346 10 H -0.025869 -0.007039 0.364834 0.567535 -0.041533 0.000375 11 H -0.035402 0.005750 0.370467 -0.041533 0.575636 -0.001342 12 C -0.041616 -0.001130 -0.023346 0.000375 -0.001342 4.723913 13 H -0.001130 -0.000315 0.000339 0.000054 -0.000052 0.377115 14 C -0.023346 0.000339 0.107733 -0.007195 -0.013127 0.566539 15 H -0.001342 -0.000052 -0.013127 0.000863 -0.003868 -0.035402 16 H 0.000375 0.000054 -0.007195 -0.001475 0.000863 -0.025869 13 14 15 16 1 C 0.000339 -0.021205 0.001183 0.000207 2 C -0.054236 -0.042817 -0.008933 0.005212 3 H -0.000052 0.001183 -0.000174 -0.000008 4 H 0.000054 0.000207 -0.000008 -0.000002 5 H -0.007039 0.005212 -0.000054 -0.000208 6 H 0.005750 -0.008933 0.004999 -0.000054 7 C -0.001130 -0.023346 -0.001342 0.000375 8 H -0.000315 0.000339 -0.000052 0.000054 9 C 0.000339 0.107733 -0.013127 -0.007195 10 H 0.000054 -0.007195 0.000863 -0.001475 11 H -0.000052 -0.013127 -0.003868 0.000863 12 C 0.377115 0.566539 -0.035402 -0.025869 13 H 0.617647 -0.054236 0.005750 -0.007039 14 C -0.054236 5.092671 0.370467 0.364834 15 H 0.005750 0.370467 0.575636 -0.041533 16 H -0.007039 0.364834 -0.041533 0.567535 Mulliken atomic charges: 1 1 C -0.338325 2 C -0.338325 3 H 0.145593 4 H 0.144303 5 H 0.144303 6 H 0.145593 7 C -0.020192 8 H 0.117051 9 C -0.338325 10 H 0.144303 11 H 0.145593 12 C -0.020192 13 H 0.117051 14 C -0.338326 15 H 0.145593 16 H 0.144303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048429 2 C -0.048429 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.096858 8 H 0.000000 9 C -0.048429 10 H 0.000000 11 H 0.000000 12 C 0.096858 13 H 0.000000 14 C -0.048429 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081515 2 C 0.081516 3 H -0.013913 4 H -0.008569 5 H -0.008568 6 H -0.013913 7 C -0.122224 8 H 0.004157 9 C 0.081515 10 H -0.008568 11 H -0.013913 12 C -0.122224 13 H 0.004158 14 C 0.081515 15 H -0.013913 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059033 2 C 0.059034 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.118067 8 H 0.000000 9 C 0.059034 10 H 0.000000 11 H 0.000000 12 C -0.118067 13 H 0.000000 14 C 0.059033 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5683 ZZ= -35.6117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5980 YY= 2.3207 ZZ= 2.2773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5275 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5457 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0241 YYYY= -319.1275 ZZZZ= -94.8303 XXXY= -0.0003 XXXZ= -0.0007 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= -0.0005 ZZZY= 0.0011 XXYY= -119.4653 XXZZ= -78.9991 YYZZ= -70.2659 XXYZ= 0.0004 YYXZ= -0.0002 ZZXY= -0.0001 N-N= 2.251567058152D+02 E-N=-9.924608162265D+02 KE= 2.321693679884D+02 Exact polarizability: 72.785 0.000 80.958 0.000 0.000 55.246 Approx polarizability: 124.852 0.000 140.127 0.000 -0.001 81.671 Full mass-weighted force constant matrix: Low frequencies --- -530.5779 -7.2612 -0.0009 -0.0008 -0.0007 15.3184 Low frequencies --- 17.4509 135.6473 261.8584 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5802374 1.2064966 0.5197751 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 -- -530.5779 135.5921 261.8584 Red. masses -- 9.1597 2.2436 6.7732 Frc consts -- 1.5193 0.0243 0.2736 IR Inten -- 0.3347 0.0000 0.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.43 -0.03 -0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.43 -0.03 -0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 3 1 0.15 -0.04 -0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 4 1 -0.20 0.01 -0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 5 1 0.20 0.01 -0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 6 1 -0.15 -0.04 -0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 7 6 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 8 1 0.00 0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 6 0.43 -0.03 0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 10 1 0.20 0.01 0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 11 1 -0.15 -0.04 0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 12 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 13 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 14 6 -0.43 -0.03 0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 15 1 0.15 -0.04 0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 -0.20 0.01 0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.4045 385.0035 401.6049 Red. masses -- 4.4919 2.0938 1.7250 Frc consts -- 0.3049 0.1829 0.1639 IR Inten -- 0.0000 6.3230 1.9711 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 -0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 2 6 0.21 0.16 0.05 -0.07 0.00 -0.09 -0.02 -0.09 0.03 3 1 0.21 -0.16 -0.05 -0.25 -0.06 0.09 -0.08 0.37 -0.05 4 1 0.24 -0.15 -0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 5 1 0.24 0.15 0.04 -0.02 0.00 -0.08 0.02 0.04 0.27 6 1 0.21 0.16 0.05 -0.25 0.06 -0.09 -0.08 -0.37 0.05 7 6 0.00 -0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 8 1 0.00 -0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 6 -0.21 -0.16 0.05 -0.07 0.00 0.09 -0.02 -0.09 -0.03 10 1 -0.24 -0.15 0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 11 1 -0.21 -0.16 0.05 -0.25 0.06 0.09 -0.08 -0.37 -0.05 12 6 0.00 0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 13 1 0.00 0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 14 6 -0.21 0.16 -0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 15 1 -0.21 0.16 -0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 16 1 -0.24 0.15 -0.04 -0.02 0.00 -0.08 0.02 -0.04 0.27 7 8 9 A A A Frequencies -- 404.0721 437.2191 747.6754 Red. masses -- 2.0927 1.8406 1.4066 Frc consts -- 0.2013 0.2073 0.4633 IR Inten -- 0.1494 0.0657 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 3 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 4 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 5 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 6 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 7 6 0.16 0.00 -0.12 0.12 0.00 0.08 0.13 0.00 0.00 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 10 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 11 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 12 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 13 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 14 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.5834 783.3657 831.8724 Red. masses -- 1.4516 1.1066 1.0966 Frc consts -- 0.5065 0.4001 0.4471 IR Inten -- 39.7956 1.6951 23.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.03 0.03 -0.02 0.02 -0.01 0.04 0.00 0.03 0.02 3 1 -0.14 0.03 0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 4 1 0.39 0.01 -0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 5 1 0.39 -0.01 0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 6 1 -0.14 -0.03 -0.02 0.30 0.19 0.03 0.30 0.05 0.02 7 6 -0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 8 1 0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 6 0.03 0.03 0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 10 1 0.39 -0.01 -0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 11 1 -0.14 -0.03 0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 12 6 -0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 13 1 0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 14 6 0.03 -0.03 -0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 15 1 -0.14 0.03 -0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 0.39 0.01 0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 865.0975 960.7589 982.0557 Red. masses -- 1.1891 1.0634 1.2360 Frc consts -- 0.5243 0.5783 0.7023 IR Inten -- 0.0000 0.0000 2.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 2 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 3 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 4 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 5 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 6 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.28 0.00 -0.06 9 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 10 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 11 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 13 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.28 0.00 -0.06 14 6 0.00 -0.02 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 15 1 -0.29 0.16 -0.04 0.22 0.28 -0.01 0.28 0.02 0.00 16 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.5200 1013.1946 1020.3811 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6248 0.8398 0.7615 IR Inten -- 0.0931 0.2382 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.07 0.04 0.01 0.07 0.01 0.00 2 6 -0.01 -0.02 0.03 -0.07 -0.04 -0.01 0.07 -0.01 0.00 3 1 0.24 0.27 0.01 0.25 0.01 0.01 -0.36 -0.01 0.01 4 1 -0.16 -0.17 -0.16 0.37 0.15 0.03 -0.33 -0.07 0.03 5 1 0.16 -0.17 -0.16 0.37 -0.15 -0.03 -0.33 0.07 -0.03 6 1 -0.24 0.27 0.01 0.25 -0.01 -0.01 -0.36 0.01 -0.01 7 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 8 1 0.00 0.27 0.00 -0.20 0.00 0.01 0.00 0.01 0.00 9 6 -0.01 -0.02 -0.03 -0.07 -0.04 0.01 -0.07 0.01 0.00 10 1 0.16 -0.17 0.16 0.37 -0.15 0.03 0.33 -0.07 -0.03 11 1 -0.24 0.27 -0.01 0.25 -0.01 0.01 0.36 -0.01 -0.01 12 6 0.00 0.00 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 13 1 0.00 0.27 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.00 14 6 0.01 -0.02 -0.03 -0.07 0.04 -0.01 -0.07 -0.01 0.00 15 1 0.24 0.27 -0.01 0.25 0.01 -0.01 0.36 0.01 0.01 16 1 -0.16 -0.17 0.16 0.37 0.15 -0.03 0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4709 1040.8070 1080.0963 Red. masses -- 1.4366 1.4139 1.3454 Frc consts -- 0.9110 0.9024 0.9247 IR Inten -- 0.1727 42.6101 0.0338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 2 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 3 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 4 1 0.11 0.25 0.21 0.14 -0.18 -0.20 -0.13 -0.16 -0.10 5 1 -0.11 0.25 0.21 0.14 0.18 0.20 0.13 -0.16 -0.10 6 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 7 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 8 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.43 0.00 -0.03 9 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 10 1 0.11 -0.25 0.21 0.14 0.18 -0.20 -0.13 0.16 -0.10 11 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 12 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 13 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 14 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 15 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 0.14 -0.18 0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3992 1284.8666 1286.6705 Red. masses -- 1.3306 1.3793 2.1731 Frc consts -- 0.9168 1.3416 2.1197 IR Inten -- 7.2647 0.8689 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 -0.04 0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 3 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 4 1 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 5 1 -0.06 0.18 0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 6 1 0.37 -0.09 0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 7 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 0.17 8 1 0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 6 -0.04 0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 10 1 -0.06 0.18 -0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 11 1 0.37 -0.09 -0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 12 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 -0.17 13 1 0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 -0.18 14 6 -0.04 -0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 15 1 0.37 0.09 0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 -0.06 -0.18 0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9511 1305.2666 1447.7302 Red. masses -- 2.0190 1.2587 1.3210 Frc consts -- 1.9917 1.2635 1.6312 IR Inten -- 0.5657 0.0000 3.9942 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 -0.02 0.02 0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 3 1 0.16 0.41 0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 4 1 -0.09 -0.04 -0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 5 1 0.09 -0.04 -0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 6 1 -0.16 0.41 0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 7 6 -0.04 0.00 -0.17 0.00 0.05 0.00 0.00 0.11 0.00 8 1 -0.03 0.00 -0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 6 0.02 -0.02 0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 10 1 -0.09 0.04 -0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 11 1 0.16 -0.41 0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 12 6 0.04 0.00 -0.17 0.00 -0.05 0.00 0.00 0.11 0.00 13 1 0.03 0.00 -0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 14 6 -0.02 -0.02 0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 15 1 -0.16 -0.41 0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 0.09 0.04 -0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1491 1542.4958 1556.7359 Red. masses -- 1.1880 1.3406 1.2922 Frc consts -- 1.4924 1.8793 1.8451 IR Inten -- 0.0000 0.3415 5.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 2 6 0.01 0.01 0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 3 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 4 1 0.03 0.20 0.31 -0.03 -0.16 -0.34 0.02 0.16 0.33 5 1 0.03 -0.20 -0.31 -0.03 0.16 0.34 -0.02 0.16 0.33 6 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 7 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 10 1 -0.03 0.20 -0.31 -0.03 0.16 -0.34 0.02 -0.16 0.33 11 1 0.05 0.28 0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 12 6 0.00 0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 13 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 14 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 15 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 16 1 -0.03 -0.20 0.31 -0.03 -0.16 0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2145 1639.2500 3134.7990 Red. masses -- 1.8788 3.4699 1.0843 Frc consts -- 2.7466 5.4937 6.2781 IR Inten -- 0.2017 0.0000 8.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 2 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 3 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 4 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 5 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 6 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 7 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 8 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 9 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 10 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 11 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 12 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 13 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 14 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 15 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.0065 3147.6455 3151.6193 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2983 6.1774 6.2121 IR Inten -- 33.3492 0.0000 10.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 2 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 3 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 -0.02 -0.39 4 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 0.06 -0.25 0.15 5 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 0.06 0.25 -0.15 6 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 0.02 0.39 7 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.12 9 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 10 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 0.06 0.25 0.15 11 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 0.02 -0.39 12 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.12 14 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 15 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 -0.02 0.39 16 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.1276 3162.7555 3225.9507 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1972 6.2450 6.8462 IR Inten -- 31.5878 5.2475 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 3 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 4 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 5 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 6 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 0.03 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 9 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 10 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 11 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 15 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 16 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.0447 3237.2808 3241.0560 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8449 6.8836 6.8966 IR Inten -- 1.2057 14.5763 48.4800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 3 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 4 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 5 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 6 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 11 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.27430 505.79290 791.29625 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44217 3.56814 2.28074 1 imaginary frequencies ignored. Zero-point vibrational energy 369548.3 (Joules/Mol) 88.32416 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.09 376.76 488.33 553.93 577.82 (Kelvin) 581.37 629.06 1075.74 1107.26 1127.09 1196.88 1244.68 1382.32 1412.96 1423.70 1457.76 1468.10 1492.69 1497.49 1554.02 1555.89 1848.63 1851.23 1861.70 1877.99 2082.96 2100.83 2219.30 2239.79 2266.38 2358.51 4510.27 4514.89 4528.75 4534.47 4542.40 4550.49 4641.42 4642.99 4657.72 4663.15 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402340 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.514 77.212 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.553 11.494 Vibration 1 0.613 1.918 2.865 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.609489D-51 -51.215034 -117.926974 Total V=0 0.336473D+14 13.526950 31.146953 Vib (Bot) 0.144463D-63 -63.840243 -146.997593 Vib (Bot) 1 0.150137D+01 0.176488 0.406378 Vib (Bot) 2 0.741063D+00 -0.130145 -0.299669 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602765 Vib (Bot) 4 0.467971D+00 -0.329781 -0.759349 Vib (Bot) 5 0.443288D+00 -0.353314 -0.813535 Vib (Bot) 6 0.439782D+00 -0.356763 -0.821477 Vib (Bot) 7 0.396262D+00 -0.402018 -0.925681 Vib (V=0) 0.797518D+01 0.901741 2.076335 Vib (V=0) 1 0.208244D+01 0.318572 0.733539 Vib (V=0) 2 0.139397D+01 0.144252 0.332153 Vib (V=0) 3 0.124131D+01 0.093879 0.216163 Vib (V=0) 4 0.118483D+01 0.073657 0.169602 Vib (V=0) 5 0.116821D+01 0.067521 0.155473 Vib (V=0) 6 0.116589D+01 0.066657 0.153484 Vib (V=0) 7 0.113798D+01 0.056136 0.129258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144348D+06 5.159412 11.879985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015478 0.000005109 0.000000363 2 6 0.000015485 0.000005248 0.000000322 3 1 -0.000005365 -0.000001230 -0.000013256 4 1 -0.000003356 -0.000015204 0.000009645 5 1 0.000003346 -0.000015178 0.000009609 6 1 0.000005425 -0.000001193 -0.000013293 7 6 -0.000022889 -0.000000115 -0.000012440 8 1 0.000003362 -0.000000043 0.000019128 9 6 -0.000015543 -0.000004926 0.000000262 10 1 -0.000003342 0.000015153 0.000009603 11 1 -0.000005280 0.000001188 -0.000013306 12 6 0.000022921 -0.000000240 -0.000012397 13 1 -0.000003357 0.000000010 0.000019125 14 6 0.000015444 -0.000004913 0.000000350 15 1 0.000005263 0.000001212 -0.000013314 16 1 0.000003364 0.000015124 0.000009599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022921 RMS 0.000010542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019558 RMS 0.000008791 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02082 0.00450 0.01844 0.01874 0.01909 Eigenvalues --- 0.01989 0.02069 0.02112 0.02348 0.02429 Eigenvalues --- 0.02511 0.02659 0.02745 0.03535 0.04053 Eigenvalues --- 0.09166 0.09306 0.09597 0.10260 0.11000 Eigenvalues --- 0.11403 0.11536 0.11680 0.13903 0.14508 Eigenvalues --- 0.17486 0.18154 0.21646 0.33198 0.33379 Eigenvalues --- 0.34392 0.35026 0.35036 0.35448 0.36397 Eigenvalues --- 0.36592 0.36605 0.38261 0.41984 0.47979 Eigenvalues --- 0.48826 0.518041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39783 -0.00658 -0.01042 0.25825 0.11957 R6 R7 R8 R9 R10 1 -0.08764 0.11957 0.25825 -0.01042 -0.00658 R11 R12 R13 R14 R15 1 -0.08764 0.00000 0.08764 0.00000 0.01042 R16 R17 R18 R19 R20 1 0.00658 -0.39783 -0.11957 -0.25825 -0.25825 R21 R22 R23 R24 R25 1 -0.11957 0.00000 0.08764 0.00658 0.01042 A1 A2 A3 A4 A5 1 0.02621 0.04977 0.05467 0.02621 0.05467 A6 A7 A8 A9 A10 1 0.04977 0.00785 0.00000 -0.00785 -0.05467 A11 A12 A13 A14 A15 1 -0.04977 -0.02621 0.00785 0.00000 -0.00785 A16 A17 A18 D1 D2 1 -0.04977 -0.05467 -0.02621 0.14408 0.14249 D3 D4 D5 D6 D7 1 -0.13105 -0.13264 0.13105 0.13264 -0.14408 D8 D9 D10 D11 D12 1 -0.14249 -0.13264 0.14249 -0.13105 0.14408 D13 D14 D15 D16 1 -0.14249 0.13264 -0.14408 0.13105 Angle between quadratic step and forces= 71.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027405 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16901 0.00001 0.00000 0.00121 0.00121 4.17022 R2 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R3 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R4 5.01467 0.00000 0.00000 0.00114 0.00114 5.01582 R5 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R6 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R7 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R8 5.01468 0.00000 0.00000 0.00114 0.00114 5.01582 R9 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R10 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R11 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R12 2.06198 -0.00002 0.00000 -0.00006 -0.00006 2.06192 R13 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R14 5.39827 0.00002 0.00000 0.00069 0.00069 5.39896 R15 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 R16 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R17 4.16902 0.00001 0.00000 0.00121 0.00121 4.17022 R18 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R19 5.01468 0.00000 0.00000 0.00113 0.00113 5.01582 R20 5.01468 0.00000 0.00000 0.00114 0.00114 5.01582 R21 4.66402 0.00000 0.00000 0.00079 0.00079 4.66480 R22 2.06198 -0.00002 0.00000 -0.00006 -0.00006 2.06192 R23 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R24 2.05388 -0.00001 0.00000 -0.00004 -0.00004 2.05384 R25 2.05414 -0.00002 0.00000 -0.00005 -0.00005 2.05409 A1 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A2 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A3 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A4 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A5 2.08956 0.00000 0.00000 0.00004 0.00004 2.08959 A6 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A7 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A8 2.13397 0.00000 0.00000 0.00004 0.00004 2.13401 A9 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A10 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A11 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A12 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A13 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A14 2.13397 0.00000 0.00000 0.00004 0.00004 2.13401 A15 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A16 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A17 2.08955 0.00000 0.00000 0.00004 0.00004 2.08959 A18 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 2.92338 0.00000 0.00000 0.00009 0.00009 2.92347 D2 -0.59440 0.00000 0.00000 0.00041 0.00041 -0.59399 D3 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D4 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D5 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D6 -3.08327 0.00000 0.00000 -0.00017 -0.00017 -3.08345 D7 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D8 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59399 D9 -3.08327 0.00000 0.00000 -0.00017 -0.00017 -3.08345 D10 0.59439 0.00000 0.00000 -0.00041 -0.00041 0.59399 D11 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 D12 -2.92338 0.00000 0.00000 -0.00009 -0.00009 -2.92347 D13 -0.59440 0.00000 0.00000 0.00041 0.00041 -0.59399 D14 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D15 2.92337 0.00000 0.00000 0.00009 0.00009 2.92347 D16 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-3.758316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6537 -DE/DX = 0.0 ! ! R5 R(1,6) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,7) 1.3932 -DE/DX = 0.0 ! ! R7 R(2,3) 2.4681 -DE/DX = 0.0 ! ! R8 R(2,4) 2.6537 -DE/DX = 0.0 ! ! R9 R(2,5) 1.087 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R11 R(2,12) 1.3932 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R14 R(7,12) 2.8566 -DE/DX = 0.0 ! ! R15 R(9,10) 1.087 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R17 R(9,14) 2.2061 -DE/DX = 0.0 ! ! R18 R(9,15) 2.4681 -DE/DX = 0.0 ! ! R19 R(9,16) 2.6537 -DE/DX = 0.0 ! ! R20 R(10,14) 2.6537 -DE/DX = 0.0 ! ! R21 R(11,14) 2.4681 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(3,1,4) 114.4244 -DE/DX = 0.0 ! ! A2 A(3,1,7) 118.938 -DE/DX = 0.0 ! ! A3 A(4,1,7) 119.7226 -DE/DX = 0.0 ! ! A4 A(5,2,6) 114.4244 -DE/DX = 0.0 ! ! A5 A(5,2,12) 119.7227 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.938 -DE/DX = 0.0 ! ! A7 A(1,7,8) 117.1448 -DE/DX = 0.0 ! ! A8 A(1,7,9) 122.2675 -DE/DX = 0.0 ! ! A9 A(8,7,9) 117.1448 -DE/DX = 0.0 ! ! A10 A(7,9,10) 119.7227 -DE/DX = 0.0 ! ! A11 A(7,9,11) 118.938 -DE/DX = 0.0 ! ! A12 A(10,9,11) 114.4244 -DE/DX = 0.0 ! ! A13 A(2,12,13) 117.1449 -DE/DX = 0.0 ! ! A14 A(2,12,14) 122.2675 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.1448 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.938 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.7227 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.4244 -DE/DX = 0.0 ! ! D1 D(3,1,7,8) 167.4971 -DE/DX = 0.0 ! ! D2 D(3,1,7,9) -34.0566 -DE/DX = 0.0 ! ! D3 D(4,1,7,8) 18.2118 -DE/DX = 0.0 ! ! D4 D(4,1,7,9) 176.6582 -DE/DX = 0.0 ! ! D5 D(5,2,12,13) -18.2121 -DE/DX = 0.0 ! ! D6 D(5,2,12,14) -176.6585 -DE/DX = 0.0 ! ! D7 D(6,2,12,13) -167.4974 -DE/DX = 0.0 ! ! D8 D(6,2,12,14) 34.0562 -DE/DX = 0.0 ! ! D9 D(1,7,9,10) -176.6584 -DE/DX = 0.0 ! ! D10 D(1,7,9,11) 34.0563 -DE/DX = 0.0 ! ! D11 D(8,7,9,10) -18.2121 -DE/DX = 0.0 ! ! D12 D(8,7,9,11) -167.4973 -DE/DX = 0.0 ! ! D13 D(2,12,14,15) -34.0566 -DE/DX = 0.0 ! ! D14 D(2,12,14,16) 176.6582 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 167.497 -DE/DX = 0.0 ! ! 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 9 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:57:43 2011.