Entering Link 1 = C:\G09W\l1.exe PID= 2156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 2\Mini p roject\Ethane\Input\Staggered\Opt 1\staggered input 1.chk ----------------------------------------- # opt=loose b3lyp/3-21g geom=connectivity ----------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- staggered opt 1 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02597 0.66234 0. C 1.52622 0.66234 0. H -0.36914 1.70727 0. H -0.36936 0.14 -0.90492 H -0.36942 0.13995 0.90486 H 1.92172 -0.38234 0.00006 H 1.92125 1.18488 -0.90498 H 1.92126 1.18496 0.90492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,5) 1.1171 estimate D2E/DX2 ! ! R5 R(2,6) 1.117 estimate D2E/DX2 ! ! R6 R(2,7) 1.1172 estimate D2E/DX2 ! ! R7 R(2,8) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7081 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1971 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1957 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1987 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 179.9967 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -59.9975 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.992 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0088 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 59.997 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 179.9866 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 59.9984 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -179.9958 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025974 0.662338 0.000000 2 6 0 1.526224 0.662338 0.000000 3 1 0 -0.369140 1.707269 0.000000 4 1 0 -0.369362 0.139996 -0.904922 5 1 0 -0.369421 0.139951 0.904863 6 1 0 1.921724 -0.382341 0.000060 7 1 0 1.921246 1.184880 -0.904978 8 1 0 1.921264 1.184962 0.904921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 1.117140 2.164517 1.809769 1.809785 0.000000 6 H 2.164537 1.117038 3.100730 2.518115 2.518095 7 H 2.164276 1.117174 2.517488 2.517671 3.100735 8 H 2.164288 1.117173 2.517466 3.100718 2.517794 6 7 8 6 H 0.000000 7 H 1.809772 0.000000 8 H 1.809755 1.809899 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.750109 -0.000008 -0.000031 2 6 0 0.750141 -0.000004 -0.000045 3 1 0 -1.145214 0.077247 1.042043 4 1 0 -1.145453 0.863818 -0.587844 5 1 0 -1.145506 -0.941017 -0.454085 6 1 0 1.145632 -0.077300 -1.041864 7 1 0 1.145165 0.941131 0.454155 8 1 0 1.145188 -0.863808 0.588050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.4292928 20.4289749 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0801373998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) 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 ints in memory in canonical form, NReq=1049041. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.3980426484 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.11121 -10.11034 -0.75345 -0.60188 -0.43318 Alpha occ. eigenvalues -- -0.43317 -0.36845 -0.33322 -0.33321 Alpha virt. eigenvalues -- 0.12422 0.16938 0.16939 0.18118 0.20746 Alpha virt. eigenvalues -- 0.20748 0.26589 0.71134 0.71139 0.72412 Alpha virt. eigenvalues -- 0.80690 0.84769 0.84771 0.96404 1.04927 Alpha virt. eigenvalues -- 1.04930 1.07273 1.07273 1.11511 1.66822 Alpha virt. eigenvalues -- 2.03630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301290 0.269356 0.369209 0.369206 0.369207 -0.043863 2 C 0.269356 5.301271 -0.043894 -0.043877 -0.043874 0.369219 3 H 0.369209 -0.043894 0.548520 -0.027054 -0.027053 0.003668 4 H 0.369206 -0.043877 -0.027054 0.548508 -0.027051 -0.002797 5 H 0.369207 -0.043874 -0.027053 -0.027051 0.548502 -0.002797 6 H -0.043863 0.369219 0.003668 -0.002797 -0.002797 0.548441 7 H -0.043902 0.369208 -0.002801 -0.002800 0.003669 -0.027051 8 H -0.043900 0.369208 -0.002802 0.003669 -0.002798 -0.027053 7 8 1 C -0.043902 -0.043900 2 C 0.369208 0.369208 3 H -0.002801 -0.002802 4 H -0.002800 0.003669 5 H 0.003669 -0.002798 6 H -0.027051 -0.027053 7 H 0.548521 -0.027038 8 H -0.027038 0.548519 Mulliken atomic charges: 1 1 C -0.546603 2 C -0.546617 3 H 0.182206 4 H 0.182195 5 H 0.182196 6 H 0.182233 7 H 0.182194 8 H 0.182195 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C 0.000006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.1413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4739 YY= -14.8108 ZZ= -14.8109 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4420 YY= 0.2211 ZZ= 0.2209 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0002 ZZZ= 0.0002 XYY= -0.0002 XXY= -0.0002 XXZ= -0.0014 XZZ= 0.0004 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.3564 YYYY= -28.5698 ZZZZ= -28.5681 XXXY= 0.0000 XXXZ= -0.0017 YYYX= 0.3250 YYYZ= 0.0001 ZZZX= -1.4401 ZZZY= 0.0000 XXYY= -18.5426 XXZZ= -18.5419 YYZZ= -9.5228 XXYZ= 0.0001 YYXZ= 1.4395 ZZXY= -0.3250 N-N= 4.208013739985D+01 E-N=-2.669570072400D+02 KE= 7.853543401344D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030975582 -0.000009680 -0.000002178 2 6 0.030933837 0.000087547 -0.000002155 3 1 0.002308003 -0.012776988 -0.000007600 4 1 0.002330726 0.006383257 0.011062983 5 1 0.002322502 0.006387017 -0.011061576 6 1 -0.002316039 0.012724048 0.000006011 7 1 -0.002295232 -0.006399423 0.011086982 8 1 -0.002308215 -0.006395779 -0.011082467 ------------------------------------------------------------------- Cartesian Forces: Max 0.030975582 RMS 0.011044515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024014352 RMS 0.007619234 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00763 0.05838 0.05838 0.05840 0.05841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.323511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.20397084D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03370606 RMS(Int)= 0.00028097 Iteration 2 RMS(Cart)= 0.00034836 RMS(Int)= 0.00006482 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.02401 0.00000 0.07306 0.07306 2.90812 R2 2.11108 -0.01277 0.00000 -0.03943 -0.03943 2.07165 R3 2.11110 -0.01277 0.00000 -0.03945 -0.03945 2.07165 R4 2.11109 -0.01277 0.00000 -0.03943 -0.03943 2.07166 R5 2.11090 -0.01272 0.00000 -0.03927 -0.03927 2.07162 R6 2.11115 -0.01278 0.00000 -0.03949 -0.03949 2.07166 R7 2.11115 -0.01279 0.00000 -0.03950 -0.03950 2.07165 A1 1.93230 0.00239 0.00000 0.01447 0.01437 1.94667 A2 1.93251 0.00236 0.00000 0.01428 0.01418 1.94669 A3 1.93257 0.00236 0.00000 0.01430 0.01420 1.94677 A4 1.88829 -0.00248 0.00000 -0.01500 -0.01510 1.87319 A5 1.88831 -0.00248 0.00000 -0.01500 -0.01509 1.87322 A6 1.88832 -0.00247 0.00000 -0.01499 -0.01509 1.87324 A7 1.93271 0.00234 0.00000 0.01415 0.01404 1.94675 A8 1.93220 0.00241 0.00000 0.01460 0.01450 1.94670 A9 1.93222 0.00240 0.00000 0.01453 0.01442 1.94664 A10 1.88840 -0.00248 0.00000 -0.01506 -0.01515 1.87324 A11 1.88837 -0.00248 0.00000 -0.01505 -0.01515 1.87322 A12 1.88842 -0.00250 0.00000 -0.01511 -0.01521 1.87322 D1 3.14154 0.00000 0.00000 0.00001 0.00000 3.14154 D2 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D3 1.04706 0.00001 0.00000 0.00010 0.00010 1.04716 D4 -1.04735 0.00000 0.00000 0.00003 0.00003 -1.04732 D5 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D6 3.14136 0.00001 0.00000 0.00012 0.00012 3.14148 D7 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04713 D8 -3.14152 -0.00001 0.00000 -0.00008 -0.00008 3.14158 D9 -1.04731 0.00000 0.00000 0.00005 0.00005 -1.04725 Item Value Threshold Converged? Maximum Force 0.024014 0.002500 NO RMS Force 0.007619 0.001667 NO Maximum Displacement 0.050488 0.010000 NO RMS Displacement 0.033458 0.006667 NO Predicted change in Energy=-2.646897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006615 0.662372 0.000004 2 6 0 1.545524 0.662436 -0.000015 3 1 0 -0.395857 1.682090 -0.000005 4 1 0 -0.395824 0.152540 -0.883127 5 1 0 -0.395879 0.152504 0.883095 6 1 0 1.948068 -0.357238 0.000048 7 1 0 1.947953 1.172311 -0.883134 8 1 0 1.947910 1.172375 0.883079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538909 0.000000 3 H 1.096270 2.192865 0.000000 4 H 1.096269 2.192877 1.766190 0.000000 5 H 1.096274 2.192933 1.766210 1.766222 0.000000 6 H 2.192908 1.096255 3.106902 2.556110 2.556110 7 H 2.192890 1.096276 2.556020 2.556017 3.106947 8 H 2.192841 1.096270 2.555952 3.106869 2.556068 6 7 8 6 H 0.000000 7 H 1.766219 0.000000 8 H 1.766200 1.766213 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.769452 -0.000005 -0.000007 2 6 0 0.769457 -0.000004 -0.000009 3 1 0 -1.171881 0.446680 0.916689 4 1 0 -1.171902 0.570586 -0.845149 5 1 0 -1.171977 -1.017194 -0.071526 6 1 0 1.171958 -0.446718 -0.916641 7 1 0 1.171918 1.017214 0.071504 8 1 0 1.171854 -0.570515 0.845214 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3744280 19.6966714 19.6965929 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9947866536 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1049041. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.4005213495 A.U. after 11 cycles Convg = 0.8962D-09 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004695850 0.000008595 0.000000778 2 6 0.004688816 0.000006678 -0.000001933 3 1 0.001562261 0.000482890 -0.000000451 4 1 0.001563640 -0.000246767 -0.000417807 5 1 0.001571044 -0.000250182 0.000408811 6 1 -0.001562143 -0.000490780 0.000000309 7 1 -0.001567434 0.000246648 -0.000407758 8 1 -0.001560335 0.000242918 0.000418052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695850 RMS 0.001582743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001692010 RMS 0.001068892 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.48D-03 DEPred=-2.65D-03 R= 9.36D-01 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9418D-01 Trust test= 9.36D-01 RLast= 1.31D-01 DXMaxT set to 3.94D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05693 0.05693 0.05693 0.05694 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17195 0.31603 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31865 0.324091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68768911D-04 EMin= 7.62640416D-03 Quartic linear search produced a step of -0.04701. Iteration 1 RMS(Cart)= 0.00798036 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00004796 RMS(Int)= 0.00002137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90812 0.00000 -0.00343 0.00593 0.00250 2.91061 R2 2.07165 -0.00012 0.00185 -0.00357 -0.00172 2.06993 R3 2.07165 -0.00012 0.00185 -0.00358 -0.00172 2.06993 R4 2.07166 -0.00013 0.00185 -0.00360 -0.00174 2.06991 R5 2.07162 -0.00012 0.00185 -0.00354 -0.00169 2.06993 R6 2.07166 -0.00013 0.00186 -0.00360 -0.00175 2.06991 R7 2.07165 -0.00012 0.00186 -0.00358 -0.00172 2.06993 A1 1.94667 -0.00157 -0.00068 -0.00814 -0.00885 1.93782 A2 1.94669 -0.00157 -0.00067 -0.00819 -0.00889 1.93780 A3 1.94677 -0.00158 -0.00067 -0.00825 -0.00895 1.93782 A4 1.87319 0.00169 0.00071 0.00881 0.00949 1.88268 A5 1.87322 0.00169 0.00071 0.00884 0.00952 1.88273 A6 1.87324 0.00168 0.00071 0.00873 0.00941 1.88265 A7 1.94675 -0.00158 -0.00066 -0.00823 -0.00892 1.93783 A8 1.94670 -0.00157 -0.00068 -0.00818 -0.00889 1.93781 A9 1.94664 -0.00156 -0.00068 -0.00813 -0.00884 1.93780 A10 1.87324 0.00169 0.00071 0.00881 0.00949 1.88274 A11 1.87322 0.00169 0.00071 0.00878 0.00946 1.88268 A12 1.87322 0.00168 0.00071 0.00874 0.00942 1.88264 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04719 0.00000 0.00000 0.00002 0.00003 -1.04717 D3 1.04716 0.00000 0.00000 0.00001 0.00000 1.04716 D4 -1.04732 0.00000 0.00000 0.00007 0.00007 -1.04725 D5 1.04714 0.00000 0.00000 0.00008 0.00008 1.04722 D6 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D7 1.04713 0.00000 0.00000 -0.00004 -0.00004 1.04709 D8 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14156 D9 -1.04725 0.00000 0.00000 -0.00004 -0.00005 -1.04730 Item Value Threshold Converged? Maximum Force 0.001692 0.002500 YES RMS Force 0.001069 0.001667 YES Maximum Displacement 0.016617 0.010000 NO RMS Displacement 0.008013 0.006667 NO Predicted change in Energy=-9.059485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005949 0.662398 -0.000005 2 6 0 1.546179 0.662445 -0.000008 3 1 0 -0.387145 1.684793 -0.000025 4 1 0 -0.387079 0.151171 -0.885436 5 1 0 -0.387086 0.151144 0.885397 6 1 0 1.939278 -0.359948 0.000052 7 1 0 1.939209 1.173670 -0.885430 8 1 0 1.939203 1.173715 0.885398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540231 0.000000 3 H 1.095361 2.186993 0.000000 4 H 1.095358 2.186977 1.770861 0.000000 5 H 1.095351 2.186981 1.770890 1.770833 0.000000 6 H 2.186997 1.095360 3.097291 2.541116 2.541067 7 H 2.186978 1.095351 2.541085 2.541086 3.097263 8 H 2.186975 1.095358 2.541077 3.097263 2.541116 6 7 8 6 H 0.000000 7 H 1.770893 0.000000 8 H 1.770864 1.770828 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.770115 -0.000003 -0.000007 2 6 0 0.770115 0.000005 0.000007 3 1 0 -1.163169 -0.991189 -0.250755 4 1 0 -1.163168 0.278427 0.983759 5 1 0 -1.163164 0.712781 -0.732978 6 1 0 1.163175 0.991198 0.250715 7 1 0 1.163160 -0.712756 0.733003 8 1 0 1.163164 -0.278473 -0.983746 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9526506 19.7602887 19.7600931 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0262632792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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 ints in memory in canonical form, NReq=1049041. SCF Done: E(RB3LYP) = -79.4006382073 A.U. after 9 cycles Convg = 0.7895D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001989424 -0.000004211 -0.000007589 2 6 0.001989086 0.000005387 0.000007461 3 1 0.000206695 0.000342893 0.000003627 4 1 0.000202362 -0.000168259 -0.000302720 5 1 0.000195899 -0.000170473 0.000303205 6 1 -0.000206728 -0.000342819 -0.000003843 7 1 -0.000195722 0.000170101 -0.000303577 8 1 -0.000202168 0.000167381 0.000303435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989424 RMS 0.000608127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001384468 RMS 0.000352448 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-04 DEPred=-9.06D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 3.22D-02 DXNew= 6.6293D-01 9.6550D-02 Trust test= 1.29D+00 RLast= 3.22D-02 DXMaxT set to 3.94D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05784 0.05784 0.05784 0.05784 Eigenvalues --- 0.12587 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31665 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31865 0.351561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00338130D-05 EMin= 7.62640275D-03 Quartic linear search produced a step of 0.16826. Iteration 1 RMS(Cart)= 0.00130094 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91061 0.00138 0.00042 0.00524 0.00566 2.91628 R2 2.06993 0.00024 -0.00029 0.00084 0.00055 2.07048 R3 2.06993 0.00025 -0.00029 0.00086 0.00057 2.07050 R4 2.06991 0.00026 -0.00029 0.00089 0.00059 2.07051 R5 2.06993 0.00024 -0.00028 0.00084 0.00055 2.07049 R6 2.06991 0.00026 -0.00029 0.00089 0.00059 2.07051 R7 2.06993 0.00025 -0.00029 0.00086 0.00057 2.07050 A1 1.93782 -0.00031 -0.00149 -0.00062 -0.00212 1.93571 A2 1.93780 -0.00031 -0.00150 -0.00055 -0.00206 1.93575 A3 1.93782 -0.00030 -0.00151 -0.00053 -0.00204 1.93578 A4 1.88268 0.00032 0.00160 0.00060 0.00219 1.88487 A5 1.88273 0.00032 0.00160 0.00054 0.00214 1.88487 A6 1.88265 0.00032 0.00158 0.00065 0.00223 1.88487 A7 1.93783 -0.00031 -0.00150 -0.00061 -0.00212 1.93571 A8 1.93781 -0.00030 -0.00150 -0.00053 -0.00204 1.93578 A9 1.93780 -0.00031 -0.00149 -0.00056 -0.00205 1.93575 A10 1.88274 0.00032 0.00160 0.00055 0.00213 1.88487 A11 1.88268 0.00032 0.00159 0.00060 0.00219 1.88487 A12 1.88264 0.00032 0.00158 0.00065 0.00223 1.88487 D1 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D2 -1.04717 0.00000 0.00000 -0.00008 -0.00008 -1.04724 D3 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D4 -1.04725 0.00000 0.00001 -0.00003 -0.00002 -1.04727 D5 1.04722 0.00000 0.00001 -0.00011 -0.00009 1.04713 D6 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14154 D7 1.04709 0.00000 -0.00001 0.00007 0.00006 1.04715 D8 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D9 -1.04730 0.00000 -0.00001 0.00009 0.00008 -1.04722 Item Value Threshold Converged? Maximum Force 0.001384 0.002500 YES RMS Force 0.000352 0.001667 YES Maximum Displacement 0.002833 0.010000 YES RMS Displacement 0.001301 0.006667 YES Predicted change in Energy=-9.658137D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5402 -DE/DX = 0.0014 ! ! R2 R(1,3) 1.0954 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0954 -DE/DX = 0.0003 ! ! R4 R(1,5) 1.0954 -DE/DX = 0.0003 ! ! R5 R(2,6) 1.0954 -DE/DX = 0.0002 ! ! R6 R(2,7) 1.0954 -DE/DX = 0.0003 ! ! R7 R(2,8) 1.0954 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 111.0291 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 111.028 -DE/DX = -0.0003 ! ! A3 A(2,1,5) 111.0287 -DE/DX = -0.0003 ! ! A4 A(3,1,4) 107.8695 -DE/DX = 0.0003 ! ! A5 A(3,1,5) 107.8726 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 107.8677 -DE/DX = 0.0003 ! ! A7 A(1,2,6) 111.0295 -DE/DX = -0.0003 ! ! A8 A(1,2,7) 111.0285 -DE/DX = -0.0003 ! ! A9 A(1,2,8) 111.0278 -DE/DX = -0.0003 ! ! A10 A(6,2,7) 107.8728 -DE/DX = 0.0003 ! ! A11 A(6,2,8) 107.8698 -DE/DX = 0.0003 ! ! A12 A(7,2,8) 107.8672 -DE/DX = 0.0003 ! ! D1 D(3,1,2,6) 179.9977 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -59.9981 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 59.9978 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0029 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0013 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 179.9972 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 59.9939 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 179.9981 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005949 0.662398 -0.000005 2 6 0 1.546179 0.662445 -0.000008 3 1 0 -0.387145 1.684793 -0.000025 4 1 0 -0.387079 0.151171 -0.885436 5 1 0 -0.387086 0.151144 0.885397 6 1 0 1.939278 -0.359948 0.000052 7 1 0 1.939209 1.173670 -0.885430 8 1 0 1.939203 1.173715 0.885398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540231 0.000000 3 H 1.095361 2.186993 0.000000 4 H 1.095358 2.186977 1.770861 0.000000 5 H 1.095351 2.186981 1.770890 1.770833 0.000000 6 H 2.186997 1.095360 3.097291 2.541116 2.541067 7 H 2.186978 1.095351 2.541085 2.541086 3.097263 8 H 2.186975 1.095358 2.541077 3.097263 2.541116 6 7 8 6 H 0.000000 7 H 1.770893 0.000000 8 H 1.770864 1.770828 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.770115 -0.000003 -0.000007 2 6 0 0.770115 0.000005 0.000007 3 1 0 -1.163169 -0.991189 -0.250755 4 1 0 -1.163168 0.278427 0.983759 5 1 0 -1.163164 0.712781 -0.732978 6 1 0 1.163175 0.991198 0.250715 7 1 0 1.163160 -0.712756 0.733003 8 1 0 1.163164 -0.278473 -0.983746 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9526506 19.7602887 19.7600931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.10659 -10.10589 -0.74807 -0.61253 -0.43168 Alpha occ. eigenvalues -- -0.43167 -0.36384 -0.33986 -0.33985 Alpha virt. eigenvalues -- 0.13092 0.18007 0.18008 0.18425 0.21278 Alpha virt. eigenvalues -- 0.21279 0.25189 0.69271 0.69272 0.74436 Alpha virt. eigenvalues -- 0.78914 0.84829 0.84832 0.98687 1.06964 Alpha virt. eigenvalues -- 1.06965 1.07482 1.07484 1.13885 1.67660 Alpha virt. eigenvalues -- 2.02602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288700 0.284263 0.369989 0.369984 0.369987 -0.039871 2 C 0.284263 5.288700 -0.039872 -0.039874 -0.039874 0.369989 3 H 0.369989 -0.039872 0.541575 -0.029023 -0.029020 0.003301 4 H 0.369984 -0.039874 -0.029023 0.541588 -0.029027 -0.002359 5 H 0.369987 -0.039874 -0.029020 -0.029027 0.541585 -0.002359 6 H -0.039871 0.369989 0.003301 -0.002359 -0.002359 0.541573 7 H -0.039874 0.369986 -0.002358 -0.002360 0.003301 -0.029020 8 H -0.039874 0.369984 -0.002359 0.003302 -0.002359 -0.029023 7 8 1 C -0.039874 -0.039874 2 C 0.369986 0.369984 3 H -0.002358 -0.002359 4 H -0.002360 0.003302 5 H 0.003301 -0.002359 6 H -0.029020 -0.029023 7 H 0.541585 -0.029028 8 H -0.029028 0.541588 Mulliken atomic charges: 1 1 C -0.563303 2 C -0.563303 3 H 0.187768 4 H 0.187769 5 H 0.187766 6 H 0.187768 7 H 0.187766 8 H 0.187770 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.0422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1460 YY= -14.7819 ZZ= -14.7822 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2426 YY= 0.1215 ZZ= 0.1211 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9025 YYYY= -27.7373 ZZZZ= -27.7370 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 1.0257 YYYZ= 0.0000 ZZZX= -0.9429 ZZZY= 0.0000 XXYY= -18.6907 XXZZ= -18.6911 YYZZ= -9.2457 XXYZ= 0.0000 YYXZ= 0.9428 ZZXY= -1.0256 N-N= 4.202626327917D+01 E-N=-2.669234074466D+02 KE= 7.862411115457D+01 1|1|UNPC-CH-LAPTOP-20|FOpt|RB3LYP|3-21G|C2H6|EM207|07-Dec-2009|0||# op t=loose b3lyp/3-21g geom=connectivity||staggered opt 1||0,1|C,0.005948 5678,0.6623979217,-0.0000054468|C,1.5461792012,0.6624453427,-0.0000082 712|H,-0.3871448625,1.6847934041,-0.0000249042|H,-0.3870788739,0.15117 13886,-0.8854355563|H,-0.3870855014,0.1511441481,0.8853974992|H,1.9392 782955,-0.3599476403,0.0000521364|H,1.9392092473,1.1736703374,-0.88542 95144|H,1.939203166,1.1737152977,0.8853980574||Version=IA32W-G09RevA.0 2|State=1-A|HF=-79.4006382|RMSD=7.895e-009|RMSF=6.081e-004|Dipole=0.,0 .0000024,-0.0000001|Quadrupole=-0.1803765,0.0903111,0.0900654,0.000000 5,0.0000414,-0.0000689|PG=C01 [X(C2H6)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:09:12 2009.