Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_ethane_o pt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- ethane opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33119 2.13023 0. C -0.83094 2.13023 0. H -2.7263 3.17516 0. H -2.72653 1.60788 -0.90492 H -2.72658 1.60784 0.90486 H -0.43544 1.08555 0.00006 H -0.43592 2.65277 -0.90498 H -0.4359 2.65285 0.90492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 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 -2.331190 2.130225 0.000000 2 6 0 -0.830940 2.130225 0.000000 3 1 0 -2.726304 3.175156 0.000000 4 1 0 -2.726526 1.607883 -0.904922 5 1 0 -2.726585 1.607838 0.904863 6 1 0 -0.435440 1.085546 0.000060 7 1 0 -0.435918 2.652767 -0.904978 8 1 0 -0.435900 2.652849 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: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0801373998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.75D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8363267378 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0122 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17781 -10.17755 -0.75072 -0.60130 -0.43059 Alpha occ. eigenvalues -- -0.43058 -0.36446 -0.33384 -0.33383 Alpha virt. eigenvalues -- 0.09886 0.15436 0.15474 0.15475 0.18448 Alpha virt. eigenvalues -- 0.18450 0.24898 0.49854 0.55185 0.55189 Alpha virt. eigenvalues -- 0.61661 0.61663 0.67898 0.84930 0.84933 Alpha virt. eigenvalues -- 0.85719 0.89012 0.89013 0.93343 1.06084 Alpha virt. eigenvalues -- 1.32695 1.32699 1.44217 1.69787 1.69792 Alpha virt. eigenvalues -- 1.89326 2.03021 2.03026 2.04099 2.04109 Alpha virt. eigenvalues -- 2.04593 2.04651 2.26743 2.26744 2.33459 Alpha virt. eigenvalues -- 2.47314 2.47322 2.65351 2.72486 2.76015 Alpha virt. eigenvalues -- 2.76018 2.87399 2.87407 3.09011 3.19201 Alpha virt. eigenvalues -- 3.34763 3.34775 3.48841 3.48847 4.32227 Alpha virt. eigenvalues -- 4.58207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879112 0.373334 0.388079 0.388071 0.388072 -0.037404 2 C 0.373334 4.879074 -0.037422 -0.037416 -0.037412 0.388091 3 H 0.388079 -0.037422 0.614291 -0.031291 -0.031291 0.005241 4 H 0.388071 -0.037416 -0.031291 0.614291 -0.031290 -0.004530 5 H 0.388072 -0.037412 -0.031291 -0.031290 0.614282 -0.004531 6 H -0.037404 0.388091 0.005241 -0.004530 -0.004531 0.614223 7 H -0.037431 0.388074 -0.004537 -0.004535 0.005242 -0.031290 8 H -0.037430 0.388073 -0.004539 0.005242 -0.004533 -0.031292 7 8 1 C -0.037431 -0.037430 2 C 0.388074 0.388073 3 H -0.004537 -0.004539 4 H -0.004535 0.005242 5 H 0.005242 -0.004533 6 H -0.031290 -0.031292 7 H 0.614294 -0.031276 8 H -0.031276 0.614296 Mulliken charges: 1 1 C -0.304403 2 C -0.304395 3 H 0.101468 4 H 0.101459 5 H 0.101461 6 H 0.101492 7 H 0.101460 8 H 0.101459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000016 2 C 0.000016 Electronic spatial extent (au): = 109.0983 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= -15.5294 YY= -14.7541 ZZ= -14.7542 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5168 YY= 0.2585 ZZ= 0.2584 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0002 XXZ= -0.0014 XZZ= 0.0004 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7167 YYYY= -29.8248 ZZZZ= -29.8227 XXXY= 0.0000 XXXZ= -0.0018 YYYX= 0.2830 YYYZ= 0.0001 ZZZX= -1.2544 ZZZY= 0.0001 XXYY= -19.1708 XXZZ= -19.1700 YYZZ= -9.9411 XXYZ= 0.0001 YYXZ= 1.2534 ZZXY= -0.2830 N-N= 4.208013739985D+01 E-N=-2.679058457107D+02 KE= 7.887624192493D+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 -0.024310599 -0.000010171 -0.000007299 2 6 0.024271404 0.000090842 0.000002783 3 1 0.002007949 -0.013468425 0.000000894 4 1 0.002020924 0.006730912 0.011666132 5 1 0.002024459 0.006731523 -0.011662334 6 1 -0.002013411 0.013413993 -0.000002488 7 1 -0.002000062 -0.006744540 0.011687478 8 1 -0.002000665 -0.006744134 -0.011685166 ------------------------------------------------------------------- Cartesian Forces: Max 0.024310599 RMS 0.009773602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018257267 RMS 0.007324520 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. ITU= 0 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 0.32351 RFO step: Lambda=-4.94365879D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03343046 RMS(Int)= 0.00038400 Iteration 2 RMS(Cart)= 0.00046070 RMS(Int)= 0.00009686 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.01826 0.00000 0.05559 0.05559 2.89065 R2 2.11108 -0.01331 0.00000 -0.04114 -0.04114 2.06995 R3 2.11110 -0.01331 0.00000 -0.04115 -0.04115 2.06995 R4 2.11109 -0.01331 0.00000 -0.04115 -0.04115 2.06994 R5 2.11090 -0.01326 0.00000 -0.04097 -0.04097 2.06993 R6 2.11115 -0.01333 0.00000 -0.04121 -0.04121 2.06994 R7 2.11115 -0.01333 0.00000 -0.04120 -0.04120 2.06995 A1 1.93230 0.00292 0.00000 0.01770 0.01755 1.94985 A2 1.93251 0.00290 0.00000 0.01758 0.01743 1.94994 A3 1.93257 0.00289 0.00000 0.01753 0.01738 1.94995 A4 1.88829 -0.00304 0.00000 -0.01839 -0.01853 1.86976 A5 1.88831 -0.00304 0.00000 -0.01840 -0.01854 1.86977 A6 1.88832 -0.00303 0.00000 -0.01841 -0.01855 1.86977 A7 1.93271 0.00287 0.00000 0.01740 0.01725 1.94996 A8 1.93220 0.00294 0.00000 0.01781 0.01766 1.94986 A9 1.93222 0.00294 0.00000 0.01781 0.01765 1.94987 A10 1.88840 -0.00304 0.00000 -0.01846 -0.01860 1.86980 A11 1.88837 -0.00304 0.00000 -0.01844 -0.01858 1.86979 A12 1.88842 -0.00306 0.00000 -0.01851 -0.01866 1.86977 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04715 0.00000 0.00000 -0.00006 -0.00006 -1.04722 D3 1.04706 0.00000 0.00000 0.00005 0.00006 1.04711 D4 -1.04735 0.00000 0.00000 0.00007 0.00007 -1.04728 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14136 0.00001 0.00000 0.00012 0.00012 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 -0.00001 0.00000 -0.00007 -0.00007 3.14159 D9 -1.04731 0.00000 0.00000 0.00004 0.00004 -1.04726 Item Value Threshold Converged? Maximum Force 0.018257 0.000450 NO RMS Force 0.007325 0.000300 NO Maximum Displacement 0.051602 0.001800 NO RMS Displacement 0.033139 0.001200 NO Predicted change in Energy=-2.514195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345925 2.130255 -0.000012 2 6 0 -0.816260 2.130321 0.000001 3 1 0 -2.751304 3.147850 -0.000007 4 1 0 -2.751323 1.621486 -0.881284 5 1 0 -2.751343 1.621459 0.881233 6 1 0 -0.410778 1.112778 0.000048 7 1 0 -0.410933 2.639134 -0.881275 8 1 0 -0.410934 2.639208 0.881239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529664 0.000000 3 H 1.095369 2.186266 0.000000 4 H 1.095370 2.186332 1.762509 0.000000 5 H 1.095367 2.186334 1.762513 1.762516 0.000000 6 H 2.186333 1.095358 3.101545 2.552192 2.552154 7 H 2.186270 1.095367 2.552012 2.552065 3.101551 8 H 2.186281 1.095369 2.551988 3.101558 2.552122 6 7 8 6 H 0.000000 7 H 1.762525 0.000000 8 H 1.762522 1.762514 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 -0.764829 -0.000008 -0.000002 2 6 0 0.764836 -0.000010 -0.000006 3 1 0 -1.170162 0.883949 0.504137 4 1 0 -1.170260 -0.005356 -1.017564 5 1 0 -1.170262 -0.878539 0.513453 6 1 0 1.170271 -0.883949 -0.504075 7 1 0 1.170178 0.878551 -0.513482 8 1 0 1.170194 0.005456 1.017583 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7115593 19.8570944 19.8570804 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1166487670 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_ethane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882687 0.469961 -0.000011 0.000004 Ang= 56.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8387105976 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0108 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 -0.001455330 0.000003194 -0.000001172 2 6 0.001446775 0.000008855 0.000000261 3 1 0.000815761 0.000241693 0.000000513 4 1 0.000820128 -0.000122388 -0.000209633 5 1 0.000820459 -0.000121989 0.000211082 6 1 -0.000817702 -0.000247729 -0.000000736 7 1 -0.000814814 0.000119189 -0.000209967 8 1 -0.000815278 0.000119175 0.000209652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455330 RMS 0.000597714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001018 RMS 0.000585616 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-03 DEPred=-2.51D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9285D-01 Trust test= 9.48D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05660 0.05660 0.05661 0.05661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17035 0.31133 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31864 0.33039 RFO step: Lambda=-4.25399202D-05 EMin= 7.62640415D-03 Quartic linear search produced a step of -0.04152. Iteration 1 RMS(Cart)= 0.00500310 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89065 -0.00100 -0.00231 -0.00007 -0.00237 2.88827 R2 2.06995 -0.00008 0.00171 -0.00238 -0.00067 2.06927 R3 2.06995 -0.00008 0.00171 -0.00238 -0.00067 2.06927 R4 2.06994 -0.00008 0.00171 -0.00238 -0.00067 2.06927 R5 2.06993 -0.00007 0.00170 -0.00236 -0.00066 2.06927 R6 2.06994 -0.00008 0.00171 -0.00238 -0.00067 2.06927 R7 2.06995 -0.00008 0.00171 -0.00238 -0.00067 2.06927 A1 1.94985 -0.00081 -0.00073 -0.00389 -0.00462 1.94523 A2 1.94994 -0.00082 -0.00072 -0.00396 -0.00469 1.94526 A3 1.94995 -0.00082 -0.00072 -0.00397 -0.00469 1.94526 A4 1.86976 0.00088 0.00077 0.00426 0.00502 1.87478 A5 1.86977 0.00088 0.00077 0.00425 0.00502 1.87479 A6 1.86977 0.00088 0.00077 0.00425 0.00501 1.87478 A7 1.94996 -0.00082 -0.00072 -0.00398 -0.00470 1.94526 A8 1.94986 -0.00081 -0.00073 -0.00389 -0.00463 1.94523 A9 1.94987 -0.00081 -0.00073 -0.00390 -0.00463 1.94524 A10 1.86980 0.00088 0.00077 0.00423 0.00499 1.87479 A11 1.86979 0.00088 0.00077 0.00423 0.00500 1.87479 A12 1.86977 0.00087 0.00077 0.00424 0.00501 1.87478 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04722 0.00000 0.00000 -0.00002 -0.00001 -1.04723 D3 1.04711 0.00000 0.00000 0.00004 0.00004 1.04715 D4 -1.04728 0.00000 0.00000 0.00004 0.00004 -1.04724 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14148 0.00000 0.00000 0.00007 0.00006 3.14154 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04726 0.00000 0.00000 0.00003 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.010484 0.001800 NO RMS Displacement 0.005013 0.001200 NO Predicted change in Energy=-2.602940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345303 2.130271 -0.000014 2 6 0 -0.816894 2.130341 0.000001 3 1 0 -2.745846 3.149398 -0.000013 4 1 0 -2.745795 1.620696 -0.882619 5 1 0 -2.745809 1.620687 0.882578 6 1 0 -0.416326 1.111226 0.000039 7 1 0 -0.416409 2.639906 -0.882612 8 1 0 -0.416419 2.639966 0.882585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528409 0.000000 3 H 1.095013 2.181590 0.000000 4 H 1.095013 2.181608 1.765197 0.000000 5 H 1.095011 2.181606 1.765198 1.765197 0.000000 6 H 2.181606 1.095011 3.095288 2.542651 2.542621 7 H 2.181591 1.095012 2.542605 2.542603 3.095288 8 H 2.181596 1.095013 2.542583 3.095295 2.542635 6 7 8 6 H 0.000000 7 H 1.765201 0.000000 8 H 1.765201 1.765197 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 -0.764204 -0.000002 0.000001 2 6 0 0.764205 -0.000003 -0.000001 3 1 0 -1.164700 1.015258 0.088896 4 1 0 -1.164728 -0.430635 -0.923682 5 1 0 -1.164725 -0.584608 0.834787 6 1 0 1.164727 -1.015255 -0.088857 7 1 0 1.164705 0.584586 -0.834810 8 1 0 1.164712 0.430682 0.923665 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4664672 19.9285298 19.9285206 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1542304449 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_ethane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976873 0.213821 0.000000 0.000000 Ang= 24.69 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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. SCF Done: E(RB3LYP) = -79.8387395485 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0107 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 -0.000909771 0.000000897 -0.000000445 2 6 0.000907944 0.000001408 0.000000249 3 1 0.000098511 0.000122487 -0.000000034 4 1 0.000101076 -0.000061833 -0.000106323 5 1 0.000099836 -0.000061573 0.000107394 6 1 -0.000099195 -0.000123446 -0.000000207 7 1 -0.000098482 0.000061115 -0.000107079 8 1 -0.000099919 0.000060946 0.000106445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909771 RMS 0.000274044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610347 RMS 0.000150719 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-05 DEPred=-2.60D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.6070D-01 5.1025D-02 Trust test= 1.11D+00 RLast= 1.70D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00763 0.05708 0.05708 0.05708 0.05708 Eigenvalues --- 0.13190 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31363 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31864 0.37236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.40684012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13666 -0.13666 Iteration 1 RMS(Cart)= 0.00072119 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88827 0.00061 -0.00032 0.00248 0.00216 2.89043 R2 2.06927 0.00008 -0.00009 0.00026 0.00016 2.06944 R3 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R4 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R5 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R6 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R7 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 A1 1.94523 -0.00013 -0.00063 -0.00047 -0.00110 1.94413 A2 1.94526 -0.00013 -0.00064 -0.00049 -0.00114 1.94412 A3 1.94526 -0.00013 -0.00064 -0.00049 -0.00113 1.94413 A4 1.87478 0.00014 0.00069 0.00052 0.00120 1.87598 A5 1.87479 0.00014 0.00069 0.00051 0.00120 1.87598 A6 1.87478 0.00014 0.00068 0.00052 0.00120 1.87599 A7 1.94526 -0.00013 -0.00064 -0.00048 -0.00113 1.94413 A8 1.94523 -0.00013 -0.00063 -0.00047 -0.00111 1.94413 A9 1.94524 -0.00013 -0.00063 -0.00048 -0.00112 1.94412 A10 1.87479 0.00014 0.00068 0.00051 0.00119 1.87598 A11 1.87479 0.00014 0.00068 0.00051 0.00119 1.87598 A12 1.87478 0.00014 0.00069 0.00052 0.00120 1.87599 D1 3.14155 0.00000 0.00000 0.00001 0.00001 3.14157 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D3 1.04715 0.00000 0.00001 0.00002 0.00002 1.04717 D4 -1.04724 0.00000 0.00001 0.00001 0.00002 -1.04722 D5 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D6 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-1.653184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345875 2.130278 -0.000013 2 6 0 -0.816326 2.130346 -0.000001 3 1 0 -2.745324 3.149926 -0.000018 4 1 0 -2.745242 1.620424 -0.883073 5 1 0 -2.745262 1.620429 0.883042 6 1 0 -0.416877 1.110697 0.000029 7 1 0 -0.416938 2.640172 -0.883069 8 1 0 -0.416958 2.640220 0.883047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 H 1.095099 2.181875 0.000000 4 H 1.095098 2.181869 1.766115 0.000000 5 H 1.095099 2.181874 1.766114 1.766116 0.000000 6 H 2.181875 1.095100 3.095177 2.541845 2.541833 7 H 2.181875 1.095099 2.541852 2.541827 3.095177 8 H 2.181870 1.095098 2.541829 3.095169 2.541845 6 7 8 6 H 0.000000 7 H 1.766114 0.000000 8 H 1.766115 1.766116 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 -0.764775 -0.000001 0.000000 2 6 0 0.764775 0.000001 0.000000 3 1 0 -1.164179 0.285018 -0.979021 4 1 0 -1.164170 -0.990370 0.242678 5 1 0 -1.164178 0.705347 0.736345 6 1 0 1.164178 -0.284994 0.979029 7 1 0 1.164179 -0.705366 -0.736327 8 1 0 1.164171 0.990364 -0.242701 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829931 19.9155084 19.9155026 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419288650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.18D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_ethane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.772889 0.634542 0.000001 -0.000002 Ang= 78.77 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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. DSYEVD-2 returned Info= 91 IAlg= 4 N= 60 NDim= 60 NE2= 4445430 trying DSYEV. SCF Done: E(RB3LYP) = -79.8387416769 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.0108 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 -0.000229679 0.000000343 -0.000000173 2 6 0.000229821 -0.000000464 0.000000181 3 1 0.000010609 -0.000008521 -0.000000387 4 1 0.000010039 0.000003512 0.000007303 5 1 0.000010875 0.000004115 -0.000007343 6 1 -0.000010604 0.000008574 0.000000207 7 1 -0.000010953 -0.000003926 0.000007442 8 1 -0.000010107 -0.000003634 -0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229821 RMS 0.000066663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198157 RMS 0.000038091 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.13D-06 DEPred=-1.65D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 6.6070D-01 1.3733D-02 Trust test= 1.29D+00 RLast= 4.58D-03 DXMaxT set to 3.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05719 0.05719 0.05720 0.05720 Eigenvalues --- 0.12204 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31705 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31865 0.34425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.99132793D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26225 -0.29820 0.03596 Iteration 1 RMS(Cart)= 0.00011704 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00020 0.00065 0.00013 0.00078 2.89121 R2 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R3 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R4 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06937 R5 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R6 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06937 R7 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 A1 1.94413 -0.00001 -0.00012 -0.00001 -0.00014 1.94399 A2 1.94412 -0.00001 -0.00013 0.00000 -0.00013 1.94399 A3 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A4 1.87598 0.00001 0.00013 0.00001 0.00015 1.87613 A5 1.87598 0.00001 0.00013 0.00001 0.00015 1.87613 A6 1.87599 0.00001 0.00014 0.00001 0.00014 1.87613 A7 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A8 1.94413 -0.00001 -0.00012 -0.00002 -0.00014 1.94399 A9 1.94412 -0.00001 -0.00013 0.00000 -0.00013 1.94399 A10 1.87598 0.00001 0.00013 0.00002 0.00015 1.87613 A11 1.87598 0.00001 0.00013 0.00001 0.00015 1.87613 A12 1.87599 0.00001 0.00014 0.00001 0.00014 1.87613 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D4 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04717 0.00000 0.00000 0.00001 0.00001 1.04719 D6 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D7 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04722 0.00000 0.00000 0.00000 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.261580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3903 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3899 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3903 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.486 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.4859 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4861 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.3903 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3903 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.39 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.4858 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.486 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.4861 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 179.9986 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0014 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 59.9987 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0015 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 59.9985 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 179.9986 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 59.9986 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 179.9985 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345875 2.130278 -0.000013 2 6 0 -0.816326 2.130346 -0.000001 3 1 0 -2.745324 3.149926 -0.000018 4 1 0 -2.745242 1.620424 -0.883073 5 1 0 -2.745262 1.620429 0.883042 6 1 0 -0.416877 1.110697 0.000029 7 1 0 -0.416938 2.640172 -0.883069 8 1 0 -0.416958 2.640220 0.883047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 H 1.095099 2.181875 0.000000 4 H 1.095098 2.181869 1.766115 0.000000 5 H 1.095099 2.181874 1.766114 1.766116 0.000000 6 H 2.181875 1.095100 3.095177 2.541845 2.541833 7 H 2.181875 1.095099 2.541852 2.541827 3.095177 8 H 2.181870 1.095098 2.541829 3.095169 2.541845 6 7 8 6 H 0.000000 7 H 1.766114 0.000000 8 H 1.766115 1.766116 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 -0.764775 -0.000001 0.000000 2 6 0 0.764775 0.000001 0.000000 3 1 0 -1.164179 0.285018 -0.979021 4 1 0 -1.164170 -0.990370 0.242678 5 1 0 -1.164178 0.705347 0.736345 6 1 0 1.164178 -0.284994 0.979029 7 1 0 1.164179 -0.705366 -0.736327 8 1 0 1.164171 0.990364 -0.242701 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829931 19.9155084 19.9155026 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50788 0.53955 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66641 0.86636 0.86636 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06487 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67853 1.67854 Alpha virt. eigenvalues -- 1.86152 2.05749 2.05793 2.06522 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47976 2.47977 2.69026 2.77457 2.79948 Alpha virt. eigenvalues -- 2.79948 2.90626 2.90626 3.14656 3.23738 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871340 0.374035 0.391241 0.391241 0.391241 -0.034833 2 C 0.374035 4.871340 -0.034833 -0.034834 -0.034833 0.391241 3 H 0.391241 -0.034833 0.608155 -0.033120 -0.033120 0.004860 4 H 0.391241 -0.034834 -0.033120 0.608155 -0.033120 -0.004024 5 H 0.391241 -0.034833 -0.033120 -0.033120 0.608155 -0.004024 6 H -0.034833 0.391241 0.004860 -0.004024 -0.004024 0.608155 7 H -0.034833 0.391241 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034834 0.391241 -0.004024 0.004860 -0.004024 -0.033120 7 8 1 C -0.034833 -0.034834 2 C 0.391241 0.391241 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033120 7 H 0.608155 -0.033120 8 H -0.033120 0.608155 Mulliken charges: 1 1 C -0.314597 2 C -0.314597 3 H 0.104866 4 H 0.104866 5 H 0.104866 6 H 0.104866 7 H 0.104866 8 H 0.104866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5599 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= -15.1768 YY= -14.7253 ZZ= -14.7253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3010 YY= 0.1505 ZZ= 0.1505 XY= 0.0000 XZ= 0.0000 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= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.5079 YYYY= -28.8600 ZZZZ= -28.8600 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.9050 YYYZ= 0.0000 ZZZX= 0.7952 ZZZY= 0.0000 XXYY= -19.1942 XXZZ= -19.1942 YYZZ= -9.6200 XXYZ= 0.0000 YYXZ= -0.7952 ZZXY= -0.9050 N-N= 4.214192886505D+01 E-N=-2.681180920597D+02 KE= 7.898759865875D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C2H6|MH4412|04-M ar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||ethane opt||0,1|C,-2.345874739,2.1302776933,-0.0000127166|C,-0. 8163256192,2.130345526,-0.0000013235|H,-2.745324063,3.1499261787,-0.00 00182725|H,-2.7452419718,1.6204242782,-0.8830732757|H,-2.7452617393,1. 6204286908,0.8830424143|H,-0.4168772465,1.1106965468,0.0000294607|H,-0 .4169375431,2.6401719588,-0.8830690332|H,-0.4169575182,2.6402199674,0. 8830467465||Version=EM64W-G09RevD.01|State=1-A|HF=-79.8387417|RMSD=7.6 88e-010|RMSF=6.666e-005|Dipole=0.,-0.0000002,0.|Quadrupole=-0.2237692, 0.1118807,0.1118885,-0.000021,-0.0000104,0.000003|PG=C01 [X(C2H6)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 11:27:32 2015.