Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41852/Gau-2890.inp -scrdir=/home/scan-user-1/run/41852/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2891. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5355555.cx1/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 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=1,6=6,7=1,11=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/14=-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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Variables: B1 1.52579 B2 1.11344 B3 1.11377 B4 1.1138 B5 1.11346 A1 111.00133 A2 112.03801 A3 112.00325 A4 110.98254 D1 122.44052 D2 -64.03408 D3 173.53875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 estimate D2E/DX2 ! ! R2 R(1,3) 1.1134 estimate D2E/DX2 ! ! R3 R(1,4) 1.1138 estimate D2E/DX2 ! ! R4 R(2,5) 1.1138 estimate D2E/DX2 ! ! R5 R(2,6) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0013 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.038 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.2521 estimate D2E/DX2 ! ! A4 A(1,2,5) 112.0033 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.9825 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.2714 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -64.0341 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 173.5387 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 58.4064 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -64.0207 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525793 3 1 0 1.039475 0.000000 -0.399045 4 1 0 -0.553802 -0.871289 -0.417912 5 1 0 0.452142 -0.928429 1.943088 6 1 0 -1.033024 0.116991 1.924505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525793 0.000000 3 H 1.113438 2.187581 0.000000 4 H 1.113774 2.200870 1.816048 0.000000 5 H 2.200455 1.113799 2.586992 2.567004 0.000000 6 H 2.187361 1.113462 3.115738 2.587135 1.816305 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.757158 0.092923 -0.105328 2 6 0 0.757273 -0.092936 -0.105349 3 1 0 -1.279649 -0.888555 -0.164050 4 1 0 -1.110590 0.643769 0.795863 5 1 0 1.110095 -0.643889 0.796047 6 1 0 1.279454 0.888751 -0.163796 --------------------------------------------------------------------- Rotational constants (GHZ): 122.2344828 23.9188351 22.7846320 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.0463800797 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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= 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) 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) 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=1206163. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.4492746568 A.U. after 12 cycles Convg = 0.6258D-08 -V/T = 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21468 -10.21443 -0.73200 -0.58214 -0.42695 Alpha occ. eigenvalues -- -0.40698 -0.36224 -0.20897 Alpha virt. eigenvalues -- -0.10935 0.11177 0.14674 0.16710 0.17838 Alpha virt. eigenvalues -- 0.24624 0.52123 0.56566 0.56715 0.60601 Alpha virt. eigenvalues -- 0.63422 0.66026 0.75570 0.85696 0.89531 Alpha virt. eigenvalues -- 0.92050 0.94163 1.11148 1.50524 1.53164 Alpha virt. eigenvalues -- 1.81641 1.86409 1.95202 2.07332 2.16212 Alpha virt. eigenvalues -- 2.28104 2.28877 2.58117 4.03105 4.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227837 0.462715 0.356714 0.361657 -0.036481 -0.048940 2 C 0.462715 5.227818 -0.048913 -0.036471 0.361668 0.356731 3 H 0.356714 -0.048913 0.595944 -0.047775 -0.003441 0.005262 4 H 0.361657 -0.036471 -0.047775 0.537579 0.007124 -0.003443 5 H -0.036481 0.361668 -0.003441 0.007124 0.537542 -0.047739 6 H -0.048940 0.356731 0.005262 -0.003443 -0.047739 0.595941 Mulliken atomic charges: 1 1 C -0.323503 2 C -0.323547 3 H 0.142209 4 H 0.181328 5 H 0.181326 6 H 0.142187 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000034 2 C -0.000034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 89.9499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 0.0003 Z= 1.2983 Tot= 1.2983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8566 YY= -13.7994 ZZ= -13.6600 XY= 0.7048 XZ= 0.0004 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0846 YY= -0.0274 ZZ= 0.1120 XY= 0.7048 XZ= 0.0004 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= 0.0006 ZZZ= 2.8874 XYY= -0.0004 XXY= 0.0009 XXZ= 2.3223 XZZ= -0.0008 YZZ= -0.0002 YYZ= 0.8221 XYZ= -1.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.8081 YYYY= -26.0766 ZZZZ= -20.6365 XXXY= 2.4925 XXXZ= -0.0001 YYYX= 1.9943 YYYZ= -0.0006 ZZZX= 0.0007 ZZZY= -0.0009 XXYY= -17.1603 XXZZ= -15.6505 YYZZ= -7.5529 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.6503 N-N= 3.104638007974D+01 E-N=-2.429781473012D+02 KE= 7.736433208962D+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 0.047623502 -0.034413176 0.089611209 2 6 -0.051202254 -0.028816309 -0.089670046 3 1 -0.009554093 -0.005445537 0.003377312 4 1 -0.028040931 0.039292446 -0.010209500 5 1 0.032263732 0.035883645 0.010238750 6 1 0.008910044 -0.006501069 -0.003347724 ------------------------------------------------------------------- Cartesian Forces: Max 0.089670046 RMS 0.039516693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082778646 RMS 0.031597076 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29815 R2 0.00000 0.32239 R3 0.00000 0.00000 0.32204 R4 0.00000 0.00000 0.00000 0.32201 R5 0.00000 0.00000 0.00000 0.00000 0.32236 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00425 D2 0.00000 0.00000 0.00425 D3 0.00000 0.00000 0.00000 0.00425 D4 0.00000 0.00000 0.00000 0.00000 0.00425 ITU= 0 Eigenvalues --- 0.00425 0.04632 0.04638 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.29815 0.32201 0.32204 Eigenvalues --- 0.32236 0.32239 RFO step: Lambda=-8.11572812D-02 EMin= 4.24754437D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.11473272 RMS(Int)= 0.05483446 Iteration 2 RMS(Cart)= 0.04591805 RMS(Int)= 0.00826942 Iteration 3 RMS(Cart)= 0.00214515 RMS(Int)= 0.00788093 Iteration 4 RMS(Cart)= 0.00001140 RMS(Int)= 0.00788092 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00788092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88333 -0.08278 0.00000 -0.17317 -0.17317 2.71016 R2 2.10409 -0.01013 0.00000 -0.01992 -0.01992 2.08417 R3 2.10473 -0.01296 0.00000 -0.02551 -0.02551 2.07921 R4 2.10477 -0.01298 0.00000 -0.02554 -0.02554 2.07923 R5 2.10414 -0.01015 0.00000 -0.01996 -0.01996 2.08418 A1 1.93734 0.00321 0.00000 0.03780 0.02741 1.96475 A2 1.95543 0.03683 0.00000 0.14796 0.13813 2.09356 A3 1.90681 0.00472 0.00000 0.06416 0.05036 1.95717 A4 1.95483 0.03686 0.00000 0.14807 0.13823 2.09306 A5 1.93701 0.00327 0.00000 0.03797 0.02757 1.96458 A6 1.90715 0.00469 0.00000 0.06409 0.05028 1.95742 D1 -1.11761 0.02449 0.00000 0.22752 0.22753 -0.89008 D2 3.02882 -0.01015 0.00000 0.01201 0.00362 3.03244 D3 1.01938 0.05914 0.00000 0.44319 0.45159 1.47097 D4 -1.11737 0.02450 0.00000 0.22768 0.22767 -0.88970 Item Value Threshold Converged? Maximum Force 0.082779 0.000450 NO RMS Force 0.031597 0.000300 NO Maximum Displacement 0.257357 0.001800 NO RMS Displacement 0.156411 0.001200 NO Predicted change in Energy=-5.501459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014590 -0.064692 0.045996 2 6 0 -0.021812 -0.062615 1.479689 3 1 0 1.043419 -0.067115 -0.351354 4 1 0 -0.649829 -0.735102 -0.519422 5 1 0 0.562873 -0.803953 2.044652 6 1 0 -1.044450 0.050749 1.876868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434157 0.000000 3 H 1.102897 2.118362 0.000000 4 H 1.100273 2.200702 1.827988 0.000000 5 H 2.200397 1.100282 2.552391 2.837228 0.000000 6 H 2.118250 1.102901 3.055825 2.552547 1.828155 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.714954 0.054676 -0.081405 2 6 0 0.715028 -0.054677 -0.081456 3 1 0 -1.214599 -0.926974 -0.137088 4 1 0 -1.213898 0.734361 0.625477 5 1 0 1.213539 -0.734453 0.625660 6 1 0 1.214509 0.927075 -0.136885 --------------------------------------------------------------------- Rotational constants (GHZ): 131.9804127 26.3518921 23.9483997 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0490899865 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206163. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5074093952 A.U. after 11 cycles Convg = 0.9742D-08 -V/T = 2.0127 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 0.043047132 -0.029670620 0.066958287 2 6 -0.046117746 -0.024647930 -0.067008447 3 1 -0.005597755 -0.008548387 -0.001795817 4 1 -0.020523348 0.037268889 -0.005433231 5 1 0.024577342 0.034722048 0.005462028 6 1 0.004614375 -0.009123999 0.001817181 ------------------------------------------------------------------- Cartesian Forces: Max 0.067008447 RMS 0.031916547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059279248 RMS 0.023568439 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.81D-02 DEPred=-5.50D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D-01 1.8600D+00 Trust test= 1.06D+00 RLast= 6.20D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19102 R2 -0.00878 0.32237 R3 -0.01414 -0.00071 0.32046 R4 -0.01415 -0.00071 -0.00158 0.32043 R5 -0.00879 -0.00001 -0.00071 -0.00071 0.32235 A1 0.01860 0.00300 0.00340 0.00340 0.00300 A2 0.03388 0.00092 0.00328 0.00328 0.00092 A3 0.01277 0.00043 0.00129 0.00129 0.00043 A4 0.03395 0.00093 0.00329 0.00329 0.00093 A5 0.01863 0.00300 0.00340 0.00340 0.00300 A6 0.01273 0.00043 0.00129 0.00129 0.00043 D1 -0.00047 -0.00042 -0.00031 -0.00031 -0.00042 D2 0.00560 0.00132 0.00129 0.00129 0.00133 D3 -0.00658 -0.00218 -0.00192 -0.00192 -0.00218 D4 -0.00051 -0.00043 -0.00032 -0.00032 -0.00043 A1 A2 A3 A4 A5 A1 0.15985 A2 -0.00977 0.15419 A3 -0.00350 -0.00242 0.15901 A4 -0.00977 -0.00585 -0.00244 0.15412 A5 -0.00016 -0.00977 -0.00350 -0.00977 0.15983 A6 -0.00349 -0.00241 -0.00098 -0.00242 -0.00350 D1 -0.00072 0.00116 0.00039 0.00116 -0.00072 D2 0.00083 -0.00405 -0.00142 -0.00405 0.00083 D3 -0.00228 0.00640 0.00221 0.00640 -0.00227 D4 -0.00073 0.00119 0.00040 0.00119 -0.00073 A6 D1 D2 D3 D4 A6 0.15902 D1 0.00039 0.00445 D2 -0.00142 -0.00045 0.00501 D3 0.00221 0.00086 -0.00167 0.00765 D4 0.00040 0.00021 -0.00045 0.00088 0.00446 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.02781 0.03081 0.13798 0.16000 Eigenvalues --- 0.16000 0.17340 0.20504 0.32181 0.32202 Eigenvalues --- 0.32237 0.32384 RFO step: Lambda=-7.76868718D-03 EMin= 4.80547616D-03 Quartic linear search produced a step of 1.56268. Iteration 1 RMS(Cart)= 0.10539002 RMS(Int)= 0.22674460 Iteration 2 RMS(Cart)= 0.08480431 RMS(Int)= 0.13026803 Iteration 3 RMS(Cart)= 0.07341974 RMS(Int)= 0.04812516 Iteration 4 RMS(Cart)= 0.02858103 RMS(Int)= 0.03027763 Iteration 5 RMS(Cart)= 0.00174079 RMS(Int)= 0.03023170 Iteration 6 RMS(Cart)= 0.00004995 RMS(Int)= 0.03023165 Iteration 7 RMS(Cart)= 0.00000218 RMS(Int)= 0.03023165 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.03023165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71016 -0.05928 -0.27060 -0.03697 -0.30758 2.40259 R2 2.08417 -0.00456 -0.03113 0.01592 -0.01521 2.06897 R3 2.07921 -0.00752 -0.03987 0.00758 -0.03228 2.04693 R4 2.07923 -0.00753 -0.03991 0.00760 -0.03231 2.04692 R5 2.08418 -0.00456 -0.03119 0.01597 -0.01522 2.06896 A1 1.96475 0.00676 0.04284 0.09682 0.09369 2.05844 A2 2.09356 0.01978 0.21585 -0.06043 0.11013 2.20369 A3 1.95717 -0.00125 0.07870 -0.03385 -0.00432 1.95284 A4 2.09306 0.01983 0.21601 -0.05979 0.11069 2.20375 A5 1.96458 0.00679 0.04309 0.09700 0.09389 2.05848 A6 1.95742 -0.00128 0.07857 -0.03353 -0.00438 1.95304 D1 -0.89008 0.02261 0.35555 0.22131 0.57688 -0.31319 D2 3.03244 -0.00690 0.00565 0.22647 0.21665 -3.03410 D3 1.47097 0.05210 0.70568 0.21467 0.93583 2.40680 D4 -0.88970 0.02259 0.35578 0.21983 0.57559 -0.31411 Item Value Threshold Converged? Maximum Force 0.059279 0.000450 NO RMS Force 0.023568 0.000300 NO Maximum Displacement 0.572768 0.001800 NO RMS Displacement 0.278487 0.001200 NO Predicted change in Energy=-8.109817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043896 -0.161597 0.129267 2 6 0 -0.061907 -0.155923 1.396238 3 1 0 1.044571 -0.270313 -0.301461 4 1 0 -0.731408 -0.432006 -0.577188 5 1 0 0.678092 -0.511928 2.102600 6 1 0 -1.068453 -0.150960 1.826974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.271393 0.000000 3 H 1.094850 2.029670 0.000000 4 H 1.083188 2.102109 1.804515 0.000000 5 H 2.102137 1.083183 2.443807 3.028918 0.000000 6 H 2.029690 1.094848 3.001558 2.443887 1.804630 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.635591 -0.011628 -0.045767 2 6 0 -0.635590 0.011612 -0.045649 3 1 0 1.166154 0.944660 0.006325 4 1 0 1.261300 -0.838229 0.268105 5 1 0 -1.261288 0.838342 0.267887 6 1 0 -1.166177 -0.944675 0.006177 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5428970 31.9289410 26.7940124 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 34.1663260332 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5671740560 A.U. after 12 cycles Convg = 0.1259D-08 -V/T = 2.0077 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 0.037871220 -0.022873241 -0.084514205 2 6 -0.040197364 -0.018430495 0.084503410 3 1 -0.001247630 0.000545724 -0.002582291 4 1 -0.011311741 0.020901101 -0.000709026 5 1 0.013579839 0.019478019 0.000714860 6 1 0.001305676 0.000378892 0.002587251 ------------------------------------------------------------------- Cartesian Forces: Max 0.084514205 RMS 0.032781345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089612643 RMS 0.024893975 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.98D-02 DEPred=-8.11D-02 R= 7.37D-01 SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9413D+00 Trust test= 7.37D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35710 R2 -0.00718 0.32219 R3 -0.00614 -0.00088 0.32054 R4 -0.00615 -0.00088 -0.00150 0.32051 R5 -0.00719 -0.00020 -0.00088 -0.00088 0.32217 A1 0.02684 0.00349 0.00432 0.00432 0.00350 A2 0.01065 0.00088 0.00240 0.00240 0.00088 A3 0.01263 0.00020 0.00099 0.00099 0.00020 A4 0.01069 0.00090 0.00241 0.00241 0.00090 A5 0.02687 0.00349 0.00432 0.00433 0.00350 A6 0.01263 0.00019 0.00099 0.00099 0.00019 D1 -0.01659 -0.00066 -0.00119 -0.00119 -0.00067 D2 -0.00427 0.00081 0.00029 0.00029 0.00081 D3 -0.02881 -0.00214 -0.00267 -0.00268 -0.00215 D4 -0.01650 -0.00067 -0.00119 -0.00119 -0.00067 A1 A2 A3 A4 A5 A1 0.15939 A2 -0.01132 0.15725 A3 -0.00301 -0.00218 0.15873 A4 -0.01133 -0.00278 -0.00219 0.15719 A5 -0.00063 -0.01132 -0.00301 -0.01133 0.15935 A6 -0.00301 -0.00217 -0.00126 -0.00218 -0.00301 D1 -0.00134 0.00350 0.00030 0.00350 -0.00134 D2 0.00123 -0.00226 -0.00191 -0.00225 0.00123 D3 -0.00392 0.00927 0.00253 0.00926 -0.00391 D4 -0.00135 0.00351 0.00032 0.00351 -0.00135 A6 D1 D2 D3 D4 A6 0.15875 D1 0.00030 0.00598 D2 -0.00191 0.00033 0.00471 D3 0.00252 0.00313 0.00019 0.01031 D4 0.00031 0.00173 0.00032 0.00312 0.00597 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.00969 0.01447 0.15535 0.16000 Eigenvalues --- 0.16000 0.17856 0.31593 0.32202 0.32237 Eigenvalues --- 0.32244 0.36569 RFO step: Lambda=-4.72188219D-02 EMin= 6.04094915D-03 Quartic linear search produced a step of 0.06093. Iteration 1 RMS(Cart)= 0.09722681 RMS(Int)= 0.09272194 Iteration 2 RMS(Cart)= 0.05913004 RMS(Int)= 0.02386044 Iteration 3 RMS(Cart)= 0.01628386 RMS(Int)= 0.00993183 Iteration 4 RMS(Cart)= 0.00039373 RMS(Int)= 0.00992218 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00992218 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00992218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40259 0.08961 -0.01874 0.28719 0.26845 2.67104 R2 2.06897 -0.00018 -0.00093 0.00866 0.00774 2.07670 R3 2.04693 0.00334 -0.00197 0.01941 0.01745 2.06438 R4 2.04692 0.00334 -0.00197 0.01943 0.01746 2.06438 R5 2.06896 -0.00018 -0.00093 0.00867 0.00775 2.07671 A1 2.05844 0.00795 0.00571 0.06660 0.05664 2.11508 A2 2.20369 -0.00389 0.00671 -0.01206 -0.02100 2.18269 A3 1.95284 0.00212 -0.00026 0.04535 0.02937 1.98222 A4 2.20375 -0.00391 0.00674 -0.01221 -0.02112 2.18263 A5 2.05848 0.00795 0.00572 0.06652 0.05658 2.11506 A6 1.95304 0.00211 -0.00027 0.04528 0.02931 1.98235 D1 -0.31319 0.00944 0.03515 0.20380 0.23894 -0.07425 D2 -3.03410 -0.00950 0.01320 -0.10312 -0.09102 -3.12512 D3 2.40680 0.02842 0.05702 0.51094 0.56905 2.97585 D4 -0.31411 0.00948 0.03507 0.20402 0.23909 -0.07502 Item Value Threshold Converged? Maximum Force 0.089613 0.000450 NO RMS Force 0.024894 0.000300 NO Maximum Displacement 0.275434 0.001800 NO RMS Displacement 0.162897 0.001200 NO Predicted change in Energy=-3.645479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071517 -0.257949 0.061278 2 6 0 -0.100194 -0.248535 1.464231 3 1 0 1.071835 -0.322343 -0.389161 4 1 0 -0.739541 -0.286252 -0.669999 5 1 0 0.702577 -0.368045 2.195437 6 1 0 -1.101403 -0.199603 1.914645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413453 0.000000 3 H 1.098944 2.194120 0.000000 4 H 1.092420 2.228256 1.833373 0.000000 5 H 2.228226 1.092423 2.611242 3.208912 0.000000 6 H 2.194109 1.098948 3.169472 2.611290 1.833457 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.706720 -0.001553 -0.010271 2 6 0 -0.706730 0.001547 -0.010171 3 1 0 1.277825 0.937306 -0.002399 4 1 0 1.332272 -0.894060 0.063886 5 1 0 -1.332223 0.894120 0.063717 6 1 0 -1.277814 -0.937330 -0.002554 --------------------------------------------------------------------- Rotational constants (GHZ): 148.9726909 26.7878323 22.7258937 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1276005568 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5786700685 A.U. after 11 cycles Convg = 0.7335D-08 -V/T = 2.0138 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 0.003763982 -0.005189791 0.068487659 2 6 -0.004317178 -0.004656588 -0.068498265 3 1 -0.005175143 0.000267668 0.006392709 4 1 -0.002057090 0.005091945 0.008823070 5 1 0.002606245 0.004817796 -0.008817954 6 1 0.005179183 -0.000331030 -0.006387219 ------------------------------------------------------------------- Cartesian Forces: Max 0.068498265 RMS 0.023351435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.083504134 RMS 0.022259701 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-02 DEPred=-3.65D-02 R= 3.15D-01 Trust test= 3.15D-01 RLast= 7.27D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55492 R2 0.01466 0.32297 R3 0.00701 0.00007 0.32126 R4 0.00702 0.00007 -0.00078 0.32123 R5 0.01467 0.00058 0.00007 0.00007 0.32294 A1 -0.00184 0.00480 0.00378 0.00379 0.00481 A2 0.00272 0.00155 0.00234 0.00235 0.00155 A3 -0.03769 -0.00014 -0.00076 -0.00076 -0.00014 A4 0.00274 0.00156 0.00236 0.00236 0.00156 A5 -0.00182 0.00481 0.00379 0.00379 0.00481 A6 -0.03763 -0.00015 -0.00076 -0.00076 -0.00015 D1 0.00732 0.00011 -0.00017 -0.00017 0.00011 D2 -0.02169 -0.00012 -0.00056 -0.00056 -0.00012 D3 0.03640 0.00034 0.00022 0.00022 0.00034 D4 0.00739 0.00011 -0.00017 -0.00017 0.00011 A1 A2 A3 A4 A5 A1 0.15129 A2 -0.01439 0.15612 A3 -0.00999 -0.00507 0.15491 A4 -0.01439 -0.00391 -0.00507 0.15606 A5 -0.00873 -0.01439 -0.00998 -0.01439 0.15125 A6 -0.00997 -0.00506 -0.00507 -0.00506 -0.00997 D1 0.00030 0.00430 0.00017 0.00430 0.00031 D2 0.00104 -0.00250 -0.00063 -0.00249 0.00104 D3 -0.00046 0.01110 0.00098 0.01109 -0.00045 D4 0.00029 0.00431 0.00018 0.00430 0.00029 A6 D1 D2 D3 D4 A6 0.15494 D1 0.00017 0.00674 D2 -0.00063 -0.00065 0.00564 D3 0.00097 0.00563 -0.00270 0.01820 D4 0.00017 0.00249 -0.00065 0.00562 0.00673 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00495 0.02008 0.15409 0.16000 Eigenvalues --- 0.16000 0.17740 0.32002 0.32202 0.32210 Eigenvalues --- 0.32238 0.56550 RFO step: Lambda=-8.52929968D-03 EMin= 4.49918015D-03 Quartic linear search produced a step of -0.33745. Iteration 1 RMS(Cart)= 0.08262689 RMS(Int)= 0.01529577 Iteration 2 RMS(Cart)= 0.01202348 RMS(Int)= 0.00165187 Iteration 3 RMS(Cart)= 0.00019284 RMS(Int)= 0.00164050 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00164050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67104 -0.08350 -0.09059 -0.08165 -0.17224 2.49879 R2 2.07670 -0.00735 -0.00261 -0.01256 -0.01518 2.06153 R3 2.06438 -0.00451 -0.00589 -0.00504 -0.01093 2.05345 R4 2.06438 -0.00451 -0.00589 -0.00504 -0.01094 2.05344 R5 2.07671 -0.00735 -0.00261 -0.01257 -0.01519 2.06153 A1 2.11508 0.00035 -0.01911 0.03615 0.01440 2.12948 A2 2.18269 -0.00821 0.00709 -0.04698 -0.04253 2.14015 A3 1.98222 0.00808 -0.00991 0.03529 0.02271 2.00493 A4 2.18263 -0.00821 0.00713 -0.04707 -0.04246 2.14017 A5 2.11506 0.00036 -0.01909 0.03605 0.01443 2.12950 A6 1.98235 0.00807 -0.00989 0.03513 0.02270 2.00505 D1 -0.07425 0.00215 -0.08063 0.06227 -0.01836 -0.09261 D2 -3.12512 -0.00148 0.03071 -0.28674 -0.25572 2.90234 D3 2.97585 0.00581 -0.19203 0.41344 0.22111 -3.08623 D4 -0.07502 0.00217 -0.08068 0.06443 -0.01626 -0.09127 Item Value Threshold Converged? Maximum Force 0.083504 0.000450 NO RMS Force 0.022260 0.000300 NO Maximum Displacement 0.137959 0.001800 NO RMS Displacement 0.092934 0.001200 NO Predicted change in Energy=-9.963179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074368 -0.330954 0.108152 2 6 0 -0.111194 -0.320297 1.417329 3 1 0 1.069596 -0.276450 -0.335292 4 1 0 -0.746308 -0.258915 -0.600426 5 1 0 0.712344 -0.341751 2.125919 6 1 0 -1.094015 -0.154362 1.860747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322305 0.000000 3 H 1.090914 2.113733 0.000000 4 H 1.086638 2.116240 1.835241 0.000000 5 H 2.116250 1.086635 2.487861 3.093135 0.000000 6 H 2.113739 1.090912 3.085240 2.487811 1.835310 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.661152 -0.000409 -0.017054 2 6 0 -0.661153 0.000401 -0.016877 3 1 0 1.238868 -0.919158 0.093570 4 1 0 1.247511 0.914091 0.008506 5 1 0 -1.247523 -0.914102 0.008228 6 1 0 -1.238850 0.919216 0.093286 --------------------------------------------------------------------- Rotational constants (GHZ): 148.1857100 30.1815272 25.1323382 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4212746647 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5857014074 A.U. after 12 cycles Convg = 0.9013D-09 -V/T = 2.0102 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 0.005260688 0.008008006 -0.012312489 2 6 -0.004334339 0.008456710 0.012306397 3 1 -0.000835514 -0.007692571 0.001500299 4 1 -0.001914922 -0.000436659 0.000832143 5 1 0.001850976 -0.000623742 -0.000829469 6 1 -0.000026888 -0.007711743 -0.001496882 ------------------------------------------------------------------- Cartesian Forces: Max 0.012312489 RMS 0.005859657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010234210 RMS 0.004180403 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.03D-03 DEPred=-9.96D-03 R= 7.06D-01 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 1.4270D+00 1.1631D+00 Trust test= 7.06D-01 RLast= 3.88D-01 DXMaxT set to 1.16D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46189 R2 -0.00392 0.32073 R3 0.00302 -0.00088 0.32110 R4 0.00301 -0.00088 -0.00094 0.32107 R5 -0.00393 -0.00166 -0.00088 -0.00088 0.32071 A1 0.01345 0.00611 0.00462 0.00463 0.00612 A2 0.00249 0.00081 0.00241 0.00241 0.00081 A3 -0.00326 0.00351 0.00105 0.00106 0.00352 A4 0.00252 0.00082 0.00242 0.00242 0.00082 A5 0.01345 0.00611 0.00462 0.00463 0.00612 A6 -0.00326 0.00350 0.00105 0.00105 0.00351 D1 0.00925 0.00017 -0.00006 -0.00006 0.00017 D2 0.03772 0.00372 0.00282 0.00282 0.00372 D3 -0.01944 -0.00340 -0.00295 -0.00295 -0.00341 D4 0.00903 0.00015 -0.00007 -0.00007 0.00015 A1 A2 A3 A4 A5 A1 0.15086 A2 -0.01353 0.15645 A3 -0.01182 -0.00347 0.14920 A4 -0.01353 -0.00358 -0.00347 0.15639 A5 -0.00916 -0.01353 -0.01182 -0.01353 0.15082 A6 -0.01181 -0.00346 -0.01078 -0.00346 -0.01180 D1 0.00037 0.00446 0.00017 0.00446 0.00038 D2 0.00081 0.00143 -0.00511 0.00144 0.00080 D3 -0.00008 0.00747 0.00548 0.00746 -0.00007 D4 0.00036 0.00444 0.00019 0.00444 0.00036 A6 D1 D2 D3 D4 A6 0.14924 D1 0.00016 0.00677 D2 -0.00511 -0.00011 0.01131 D3 0.00547 0.00515 -0.00732 0.02189 D4 0.00019 0.00252 -0.00015 0.00517 0.00676 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00680 0.02487 0.15098 0.16000 Eigenvalues --- 0.16000 0.17531 0.31862 0.32121 0.32202 Eigenvalues --- 0.32237 0.46772 RFO step: Lambda=-6.30775357D-03 EMin= 4.94622965D-03 Quartic linear search produced a step of -0.18790. Iteration 1 RMS(Cart)= 0.07427225 RMS(Int)= 0.09898779 Iteration 2 RMS(Cart)= 0.05614295 RMS(Int)= 0.02974666 Iteration 3 RMS(Cart)= 0.02221606 RMS(Int)= 0.00878758 Iteration 4 RMS(Cart)= 0.00061810 RMS(Int)= 0.00875789 Iteration 5 RMS(Cart)= 0.00000243 RMS(Int)= 0.00875789 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00875789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49879 0.01023 0.03236 -0.07390 -0.04154 2.45726 R2 2.06153 -0.00176 0.00285 -0.01818 -0.01533 2.04620 R3 2.05345 0.00087 0.00205 -0.00533 -0.00328 2.05017 R4 2.05344 0.00087 0.00205 -0.00534 -0.00329 2.05016 R5 2.06153 -0.00176 0.00285 -0.01820 -0.01535 2.04618 A1 2.12948 0.00054 -0.00271 0.01462 -0.00185 2.12763 A2 2.14015 -0.00179 0.00799 -0.02792 -0.03370 2.10645 A3 2.00493 0.00204 -0.00427 0.04754 0.02927 2.03420 A4 2.14017 -0.00178 0.00798 -0.02805 -0.03374 2.10644 A5 2.12950 0.00054 -0.00271 0.01450 -0.00187 2.12763 A6 2.00505 0.00203 -0.00427 0.04735 0.02920 2.03425 D1 -0.09261 0.00311 0.00345 0.25691 0.26035 0.16774 D2 2.90234 0.01003 0.04805 0.55189 0.59778 -2.78306 D3 -3.08623 -0.00385 -0.04155 -0.03925 -0.07864 3.11832 D4 -0.09127 0.00306 0.00305 0.25573 0.25879 0.16752 Item Value Threshold Converged? Maximum Force 0.010234 0.000450 NO RMS Force 0.004180 0.000300 NO Maximum Displacement 0.322477 0.001800 NO RMS Displacement 0.148655 0.001200 NO Predicted change in Energy=-5.823053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086594 -0.227818 0.120219 2 6 0 -0.111750 -0.216770 1.405281 3 1 0 1.057064 -0.446863 -0.307171 4 1 0 -0.750017 -0.191339 -0.569537 5 1 0 0.723640 -0.274928 2.095020 6 1 0 -1.100741 -0.325010 1.832618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.300326 0.000000 3 H 1.082800 2.086040 0.000000 4 H 1.084902 2.075558 1.843820 0.000000 5 H 2.075545 1.084896 2.431307 3.046066 0.000000 6 H 2.086030 1.082791 3.041327 2.431302 1.843836 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.650154 -0.002988 -0.021860 2 6 0 0.650158 0.002987 -0.021830 3 1 0 -1.218260 -0.910091 0.142083 4 1 0 -1.208174 0.927338 -0.010966 5 1 0 1.208162 -0.927343 -0.011011 6 1 0 1.218248 0.910103 0.142035 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3582952 31.3344129 25.9412613 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8288563436 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5824873687 A.U. after 12 cycles Convg = 0.9679D-09 -V/T = 2.0089 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 -0.000402262 -0.009746768 -0.037099311 2 6 -0.000697335 -0.009722698 0.037088342 3 1 0.005097509 0.010834662 -0.002938244 4 1 -0.000586728 -0.001318520 -0.003608635 5 1 0.000435008 -0.001381663 0.003612899 6 1 -0.003846192 0.011334988 0.002944948 ------------------------------------------------------------------- Cartesian Forces: Max 0.037099311 RMS 0.013491344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043762469 RMS 0.012347509 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 3.21D-03 DEPred=-5.82D-03 R=-5.52D-01 Trust test=-5.52D-01 RLast= 7.10D-01 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49010 R2 0.00895 0.32093 R3 0.00430 -0.00012 0.32115 R4 0.00430 -0.00012 -0.00088 0.32113 R5 0.00895 -0.00145 -0.00012 -0.00012 0.32091 A1 0.01540 0.00629 0.00473 0.00474 0.00630 A2 0.01585 0.00033 0.00321 0.00322 0.00033 A3 -0.01255 0.00291 0.00052 0.00052 0.00291 A4 0.01588 0.00034 0.00323 0.00323 0.00034 A5 0.01542 0.00629 0.00473 0.00474 0.00630 A6 -0.01252 0.00290 0.00052 0.00052 0.00290 D1 -0.00702 -0.00126 -0.00098 -0.00098 -0.00126 D2 -0.01250 0.00046 -0.00006 -0.00006 0.00046 D3 -0.00164 -0.00300 -0.00190 -0.00191 -0.00300 D4 -0.00711 -0.00128 -0.00099 -0.00099 -0.00128 A1 A2 A3 A4 A5 A1 0.15091 A2 -0.01342 0.15514 A3 -0.01201 -0.00365 0.14993 A4 -0.01343 -0.00489 -0.00365 0.15508 A5 -0.00911 -0.01343 -0.01201 -0.01343 0.15087 A6 -0.01199 -0.00364 -0.01005 -0.00365 -0.01199 D1 0.00000 0.00371 0.00168 0.00371 0.00000 D2 -0.00021 0.00046 -0.00119 0.00046 -0.00022 D3 0.00019 0.00694 0.00457 0.00693 0.00020 D4 -0.00002 0.00369 0.00170 0.00369 -0.00002 A6 D1 D2 D3 D4 A6 0.14997 D1 0.00168 0.00981 D2 -0.00118 0.00806 0.03255 D3 0.00455 0.00305 -0.01224 0.02261 D4 0.00170 0.00555 0.00800 0.00307 0.00977 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64274. Iteration 1 RMS(Cart)= 0.06674469 RMS(Int)= 0.04212667 Iteration 2 RMS(Cart)= 0.03240131 RMS(Int)= 0.00266057 Iteration 3 RMS(Cart)= 0.00136921 RMS(Int)= 0.00221953 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00221953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45726 0.04376 0.02670 0.00000 0.02670 2.48396 R2 2.04620 0.00354 0.00985 0.00000 0.00985 2.05605 R3 2.05017 0.00270 0.00211 0.00000 0.00211 2.05228 R4 2.05016 0.00271 0.00211 0.00000 0.00211 2.05227 R5 2.04618 0.00354 0.00986 0.00000 0.00986 2.05604 A1 2.12763 0.00161 0.00119 0.00000 0.00471 2.13235 A2 2.10645 0.00248 0.02166 0.00000 0.02519 2.13164 A3 2.03420 -0.00258 -0.01882 0.00000 -0.01529 2.01891 A4 2.10644 0.00249 0.02168 0.00000 0.02518 2.13161 A5 2.12763 0.00161 0.00120 0.00000 0.00469 2.13232 A6 2.03425 -0.00259 -0.01877 0.00000 -0.01527 2.01898 D1 0.16774 -0.00565 -0.16734 0.00000 -0.16734 0.00040 D2 -2.78306 -0.01497 -0.38422 0.00000 -0.38429 3.11583 D3 3.11832 0.00368 0.05055 0.00000 0.05062 -3.11425 D4 0.16752 -0.00564 -0.16634 0.00000 -0.16633 0.00118 Item Value Threshold Converged? Maximum Force 0.043762 0.000450 NO RMS Force 0.012348 0.000300 NO Maximum Displacement 0.207062 0.001800 NO RMS Displacement 0.095961 0.001200 NO Predicted change in Energy=-1.482046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077307 -0.293905 0.112246 2 6 0 -0.109965 -0.283268 1.413247 3 1 0 1.070501 -0.338050 -0.329786 4 1 0 -0.748370 -0.234438 -0.590715 5 1 0 0.717150 -0.317629 2.116187 6 1 0 -1.101832 -0.215437 1.855251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314453 0.000000 3 H 1.088015 2.105865 0.000000 4 H 1.086017 2.103761 1.840411 0.000000 5 H 2.103744 1.086014 2.471449 3.079284 0.000000 6 H 2.105846 1.088011 3.083578 2.471446 1.840442 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.657223 0.000528 -0.003106 2 6 0 -0.657229 -0.000528 -0.003003 3 1 0 1.237331 -0.919857 0.008890 4 1 0 1.234136 0.920551 0.009602 5 1 0 -1.234118 -0.920567 0.009437 6 1 0 -1.237310 0.919873 0.008725 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0232725 30.5862427 25.3497694 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.5573253648 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 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=1206455. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5870971112 A.U. after 11 cycles Convg = 0.3377D-08 -V/T = 2.0098 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 0.003947012 0.001256076 -0.020195355 2 6 -0.003781905 0.001636909 0.020186193 3 1 0.000114886 -0.000715929 0.000406871 4 1 -0.001284454 -0.000684450 -0.000610840 5 1 0.001198011 -0.000809690 0.000615111 6 1 -0.000193549 -0.000682916 -0.000401981 ------------------------------------------------------------------- Cartesian Forces: Max 0.020195355 RMS 0.006895212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020587428 RMS 0.005363291 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54074 R2 0.00473 0.32005 R3 0.00710 -0.00037 0.32131 R4 0.00711 -0.00037 -0.00072 0.32129 R5 0.00474 -0.00234 -0.00037 -0.00037 0.32002 A1 0.00825 0.00549 0.00439 0.00440 0.00550 A2 0.01364 -0.00030 0.00305 0.00306 -0.00030 A3 -0.00783 0.00400 0.00079 0.00079 0.00400 A4 0.01364 -0.00029 0.00307 0.00307 -0.00029 A5 0.00825 0.00549 0.00439 0.00440 0.00550 A6 -0.00787 0.00398 0.00078 0.00079 0.00398 D1 -0.00644 -0.00122 -0.00089 -0.00089 -0.00122 D2 -0.00419 0.00039 0.00057 0.00057 0.00039 D3 -0.00883 -0.00285 -0.00236 -0.00237 -0.00285 D4 -0.00659 -0.00124 -0.00090 -0.00090 -0.00124 A1 A2 A3 A4 A5 A1 0.15142 A2 -0.01417 0.15445 A3 -0.01117 -0.00302 0.14853 A4 -0.01417 -0.00558 -0.00301 0.15439 A5 -0.00860 -0.01417 -0.01116 -0.01418 0.15137 A6 -0.01116 -0.00302 -0.01144 -0.00301 -0.01115 D1 0.00110 0.00306 0.00116 0.00306 0.00110 D2 0.00251 -0.00161 -0.00257 -0.00159 0.00250 D3 -0.00033 0.00770 0.00491 0.00769 -0.00032 D4 0.00108 0.00304 0.00119 0.00304 0.00108 A6 D1 D2 D3 D4 A6 0.14860 D1 0.00116 0.00980 D2 -0.00254 0.00792 0.03254 D3 0.00490 0.00317 -0.01252 0.02313 D4 0.00119 0.00553 0.00785 0.00320 0.00976 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.02285 0.04248 0.14595 0.16000 Eigenvalues --- 0.16000 0.17652 0.31776 0.32062 0.32202 Eigenvalues --- 0.32237 0.54302 RFO step: Lambda=-8.81822090D-04 EMin= 4.27071412D-03 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.01285055 RMS(Int)= 0.00012865 Iteration 2 RMS(Cart)= 0.00011089 RMS(Int)= 0.00006959 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48396 0.02059 -0.00002 0.03838 0.03836 2.52232 R2 2.05605 -0.00003 -0.00001 -0.00094 -0.00095 2.05510 R3 2.05228 0.00133 0.00000 0.00321 0.00321 2.05549 R4 2.05227 0.00134 0.00000 0.00322 0.00322 2.05548 R5 2.05604 -0.00003 -0.00001 -0.00094 -0.00094 2.05510 A1 2.13235 -0.00035 0.00000 -0.00403 -0.00415 2.12820 A2 2.13164 -0.00015 -0.00001 -0.00285 -0.00298 2.12866 A3 2.01891 0.00053 0.00001 0.00753 0.00742 2.02633 A4 2.13161 -0.00015 -0.00001 -0.00287 -0.00297 2.12864 A5 2.13232 -0.00035 0.00000 -0.00404 -0.00413 2.12819 A6 2.01898 0.00053 0.00001 0.00746 0.00738 2.02636 D1 0.00040 -0.00001 0.00010 0.00538 0.00548 0.00588 D2 3.11583 0.00124 0.00022 0.03196 0.03218 -3.13517 D3 -3.11425 -0.00129 -0.00003 -0.02475 -0.02478 -3.13903 D4 0.00118 -0.00004 0.00010 0.00183 0.00193 0.00311 Item Value Threshold Converged? Maximum Force 0.020587 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.019012 0.001800 NO RMS Displacement 0.012800 0.001200 NO Predicted change in Energy=-4.424591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079196 -0.284874 0.102186 2 6 0 -0.110867 -0.274850 1.423299 3 1 0 1.072915 -0.344386 -0.335614 4 1 0 -0.750701 -0.237063 -0.599321 5 1 0 0.719172 -0.320297 2.124794 6 1 0 -1.104925 -0.221258 1.861087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334753 0.000000 3 H 1.087514 2.121308 0.000000 4 H 1.087716 2.121746 1.845706 0.000000 5 H 2.121737 1.087715 2.485825 3.096491 0.000000 6 H 2.121303 1.087512 3.095746 2.485827 1.845719 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.667375 -0.000063 -0.000406 2 6 0 0.667378 0.000062 -0.000039 3 1 0 -1.242564 -0.923010 0.003038 4 1 0 -1.243267 0.922691 -0.001111 5 1 0 1.243256 -0.922697 -0.001703 6 1 0 1.242557 0.923017 0.002446 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1985091 29.8739043 24.8339265 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2771412005 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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=1206455. SCF Done: E(RB3LYP) = -78.5874369997 A.U. after 10 cycles Convg = 0.1587D-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 -0.000639981 -0.000169115 0.004050182 2 6 0.000628604 -0.000039652 -0.004053935 3 1 0.000117657 0.000242800 0.000328541 4 1 -0.000108272 -0.000085811 0.000409440 5 1 0.000094104 -0.000150091 -0.000407598 6 1 -0.000092112 0.000201868 -0.000326631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053935 RMS 0.001382312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004828938 RMS 0.001271070 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -3.40D-04 DEPred=-4.42D-04 R= 7.68D-01 SS= 1.41D+00 RLast= 5.78D-02 DXNew= 9.7805D-01 1.7335D-01 Trust test= 7.68D-01 RLast= 5.78D-02 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66553 R2 0.00544 0.32008 R3 0.01265 -0.00021 0.32150 R4 0.01265 -0.00021 -0.00054 0.32147 R5 0.00544 -0.00231 -0.00021 -0.00021 0.32006 A1 0.01273 0.00602 0.00466 0.00467 0.00603 A2 0.01602 -0.00080 0.00334 0.00334 -0.00080 A3 -0.02069 0.00417 -0.00024 -0.00024 0.00417 A4 0.01598 -0.00079 0.00335 0.00335 -0.00079 A5 0.01271 0.00602 0.00466 0.00467 0.00603 A6 -0.02067 0.00415 -0.00024 -0.00024 0.00415 D1 -0.00184 -0.00136 -0.00072 -0.00072 -0.00137 D2 0.00339 0.00048 0.00057 0.00056 0.00048 D3 -0.00929 -0.00316 -0.00214 -0.00214 -0.00316 D4 -0.00406 -0.00131 -0.00085 -0.00086 -0.00132 A1 A2 A3 A4 A5 A1 0.15163 A2 -0.01348 0.15321 A3 -0.01143 -0.00259 0.14718 A4 -0.01349 -0.00681 -0.00259 0.15316 A5 -0.00840 -0.01348 -0.01143 -0.01349 0.15157 A6 -0.01142 -0.00259 -0.01277 -0.00259 -0.01142 D1 0.00052 0.00350 0.00122 0.00349 0.00052 D2 0.00096 0.00010 -0.00380 0.00011 0.00095 D3 0.00005 0.00691 0.00618 0.00690 0.00007 D4 0.00050 0.00352 0.00116 0.00352 0.00050 A6 D1 D2 D3 D4 A6 0.14727 D1 0.00122 0.01007 D2 -0.00378 0.00844 0.03271 D3 0.00616 0.00310 -0.01196 0.02257 D4 0.00116 0.00571 0.00807 0.00326 0.00986 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.02323 0.04247 0.14140 0.16000 Eigenvalues --- 0.16000 0.17461 0.31815 0.32045 0.32202 Eigenvalues --- 0.32237 0.67001 RFO step: Lambda=-9.37842022D-06 EMin= 4.24915456D-03 Quartic linear search produced a step of -0.17980. Iteration 1 RMS(Cart)= 0.00450225 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52232 -0.00483 -0.00690 -0.00035 -0.00724 2.51507 R2 2.05510 -0.00004 0.00017 -0.00028 -0.00011 2.05500 R3 2.05549 -0.00019 -0.00058 0.00026 -0.00032 2.05517 R4 2.05548 -0.00018 -0.00058 0.00026 -0.00031 2.05517 R5 2.05510 -0.00004 0.00017 -0.00027 -0.00011 2.05500 A1 2.12820 -0.00021 0.00075 -0.00167 -0.00092 2.12728 A2 2.12866 -0.00029 0.00054 -0.00159 -0.00104 2.12761 A3 2.02633 0.00049 -0.00133 0.00327 0.00195 2.02828 A4 2.12864 -0.00028 0.00053 -0.00158 -0.00104 2.12760 A5 2.12819 -0.00021 0.00074 -0.00167 -0.00092 2.12727 A6 2.02636 0.00049 -0.00133 0.00325 0.00193 2.02828 D1 0.00588 -0.00019 -0.00098 -0.01490 -0.01589 -0.01001 D2 -3.13517 -0.00024 -0.00579 -0.00140 -0.00719 3.14083 D3 -3.13903 -0.00006 0.00446 -0.00987 -0.00542 3.13874 D4 0.00311 -0.00010 -0.00035 0.00363 0.00328 0.00639 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.006786 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-2.087416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078808 -0.287204 0.104085 2 6 0 -0.110504 -0.273065 1.421397 3 1 0 1.073221 -0.340795 -0.332760 4 1 0 -0.751665 -0.239228 -0.596469 5 1 0 0.719815 -0.323668 2.121948 6 1 0 -1.104884 -0.218767 1.858230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330920 0.000000 3 H 1.087457 2.117277 0.000000 4 H 1.087550 2.117549 1.846637 0.000000 5 H 2.117543 1.087549 2.480077 3.092277 0.000000 6 H 2.117270 1.087457 3.091839 2.480066 1.846639 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.665458 -0.000032 0.000970 2 6 0 0.665460 0.000030 -0.001210 3 1 0 -1.239817 -0.923431 -0.002229 4 1 0 -1.240258 0.923205 -0.000559 5 1 0 1.240255 -0.923201 0.002950 6 1 0 1.239807 0.923438 0.001280 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0495684 30.0338559 24.9401266 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3322144473 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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=1206455. SCF Done: E(RB3LYP) = -78.5874555941 A.U. after 8 cycles Convg = 0.1531D-08 -V/T = 2.0105 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 0.000041940 0.000528573 -0.000108698 2 6 -0.000049209 -0.000641502 0.000106599 3 1 0.000048076 -0.000201167 0.000051445 4 1 -0.000037492 -0.000058402 0.000097714 5 1 0.000048994 0.000252401 -0.000096702 6 1 -0.000052310 0.000120098 -0.000050358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641502 RMS 0.000220255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000334857 RMS 0.000120519 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -1.86D-05 DEPred=-2.09D-05 R= 8.91D-01 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 9.7805D-01 6.0617D-02 Trust test= 8.91D-01 RLast= 2.02D-02 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58613 R2 0.00828 0.32050 R3 0.00573 -0.00013 0.32111 R4 0.00576 -0.00013 -0.00093 0.32109 R5 0.00832 -0.00189 -0.00013 -0.00013 0.32048 A1 -0.00012 0.00580 0.00409 0.00410 0.00581 A2 -0.00178 -0.00063 0.00266 0.00266 -0.00063 A3 -0.01171 0.00419 0.00016 0.00015 0.00418 A4 -0.00169 -0.00062 0.00267 0.00267 -0.00061 A5 -0.00018 0.00579 0.00409 0.00410 0.00581 A6 -0.01191 0.00416 0.00015 0.00014 0.00415 D1 0.02660 -0.00062 -0.00019 -0.00019 -0.00062 D2 -0.00557 0.00075 0.00026 0.00026 0.00075 D3 0.00624 -0.00326 -0.00183 -0.00183 -0.00326 D4 -0.02593 -0.00189 -0.00137 -0.00137 -0.00190 A1 A2 A3 A4 A5 A1 0.15072 A2 -0.01548 0.15049 A3 -0.00940 0.00018 0.14355 A4 -0.01548 -0.00951 0.00016 0.15048 A5 -0.00931 -0.01549 -0.00939 -0.01549 0.15065 A6 -0.00941 0.00015 -0.01637 0.00013 -0.00940 D1 0.00194 0.00442 -0.00163 0.00443 0.00194 D2 0.00085 -0.00121 -0.00282 -0.00119 0.00084 D3 0.00051 0.00709 0.00523 0.00709 0.00052 D4 -0.00058 0.00146 0.00403 0.00146 -0.00058 A6 D1 D2 D3 D4 A6 0.14372 D1 -0.00162 0.01491 D2 -0.00281 0.00870 0.03210 D3 0.00521 0.00572 -0.01198 0.02428 D4 0.00402 0.00375 0.00717 0.00233 0.01000 ITU= 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.02615 0.04197 0.13072 0.16000 Eigenvalues --- 0.16000 0.17499 0.31864 0.32029 0.32202 Eigenvalues --- 0.32237 0.58977 RFO step: Lambda=-2.60597536D-05 EMin= 5.46764791D-03 Quartic linear search produced a step of -0.11750. Iteration 1 RMS(Cart)= 0.00805795 RMS(Int)= 0.00022462 Iteration 2 RMS(Cart)= 0.00013594 RMS(Int)= 0.00019169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51507 -0.00004 0.00085 -0.00508 -0.00423 2.51085 R2 2.05500 0.00003 0.00001 -0.00006 -0.00005 2.05495 R3 2.05517 -0.00004 0.00004 -0.00022 -0.00019 2.05498 R4 2.05517 -0.00004 0.00004 -0.00022 -0.00019 2.05498 R5 2.05500 0.00003 0.00001 -0.00006 -0.00005 2.05495 A1 2.12728 -0.00003 0.00011 -0.00098 -0.00117 2.12610 A2 2.12761 -0.00008 0.00012 -0.00169 -0.00187 2.12574 A3 2.02828 0.00011 -0.00023 0.00294 0.00241 2.03068 A4 2.12760 -0.00008 0.00012 -0.00165 -0.00183 2.12577 A5 2.12727 -0.00003 0.00011 -0.00095 -0.00115 2.12612 A6 2.02828 0.00011 -0.00023 0.00294 0.00241 2.03069 D1 -0.01001 0.00033 0.00187 0.04392 0.04577 0.03576 D2 3.14083 0.00001 0.00084 -0.00284 -0.00200 3.13883 D3 3.13874 0.00011 0.00064 -0.00236 -0.00173 3.13702 D4 0.00639 -0.00021 -0.00039 -0.04912 -0.04950 -0.04310 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.019558 0.001800 NO RMS Displacement 0.008087 0.001200 NO Predicted change in Energy=-1.353091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079331 -0.276933 0.105254 2 6 0 -0.111076 -0.283415 1.420209 3 1 0 1.073508 -0.342704 -0.330397 4 1 0 -0.752771 -0.242783 -0.594023 5 1 0 0.720856 -0.321793 2.119470 6 1 0 -1.105057 -0.215100 1.855916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328684 0.000000 3 H 1.087430 2.114562 0.000000 4 H 1.087450 2.114368 1.847912 0.000000 5 H 2.114387 1.087451 2.475206 3.088828 0.000000 6 H 2.114572 1.087431 3.089076 2.475292 1.847918 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 0.664323 -0.000012 -0.005351 2 6 0 -0.664319 -0.000004 0.005141 3 1 0 1.237743 0.923861 0.007068 4 1 0 1.237434 -0.924048 0.010457 5 1 0 -1.237426 0.924097 -0.006437 6 1 0 -1.237775 -0.923818 -0.009830 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8119325 30.1409092 25.0090403 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3660857163 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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=1206455. SCF Done: E(RB3LYP) = -78.5873979790 A.U. after 10 cycles Convg = 0.1749D-08 -V/T = 2.0104 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 0.000151516 -0.002867285 -0.002539632 2 6 -0.000146371 0.002768281 0.002543935 3 1 0.000018270 0.000645765 -0.000201155 4 1 0.000140645 0.000920020 -0.000204919 5 1 -0.000128613 -0.000590567 0.000202604 6 1 -0.000035447 -0.000876215 0.000199167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867285 RMS 0.001321436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002953399 RMS 0.000917226 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 DE= 5.76D-05 DEPred=-1.35D-05 R=-4.26D+00 Trust test=-4.26D+00 RLast= 6.78D-02 DXMaxT set to 2.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55168 R2 -0.00701 0.31876 R3 0.00751 -0.00049 0.32150 R4 0.00754 -0.00049 -0.00054 0.32148 R5 -0.00698 -0.00363 -0.00049 -0.00049 0.31874 A1 0.00041 0.00549 0.00419 0.00420 0.00551 A2 -0.01381 -0.00301 0.00271 0.00273 -0.00299 A3 0.01416 0.00820 0.00081 0.00079 0.00818 A4 -0.01363 -0.00296 0.00273 0.00275 -0.00295 A5 0.00078 0.00552 0.00420 0.00421 0.00554 A6 0.01419 0.00819 0.00081 0.00079 0.00817 D1 -0.00663 -0.00218 -0.00079 -0.00079 -0.00217 D2 0.00685 0.00132 0.00122 0.00122 0.00131 D3 -0.00412 -0.00388 -0.00304 -0.00304 -0.00389 D4 0.00936 -0.00039 -0.00103 -0.00104 -0.00040 A1 A2 A3 A4 A5 A1 0.14946 A2 -0.01795 0.14438 A3 -0.00656 0.00810 0.13217 A4 -0.01793 -0.01557 0.00802 0.14448 A5 -0.01053 -0.01787 -0.00668 -0.01785 0.14948 A6 -0.00658 0.00809 -0.02775 0.00801 -0.00669 D1 0.00094 0.00190 0.00282 0.00198 0.00086 D2 0.00195 0.00157 -0.00467 0.00157 0.00191 D3 0.00042 0.00540 0.00555 0.00537 0.00046 D4 0.00143 0.00507 -0.00194 0.00497 0.00151 A6 D1 D2 D3 D4 A6 0.13232 D1 0.00279 0.02467 D2 -0.00465 0.00793 0.03262 D3 0.00553 0.00431 -0.01383 0.02760 D4 -0.00191 -0.00819 0.00662 0.00521 0.02427 ITU= -1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.02706 0.03136 0.04363 0.09459 0.16000 Eigenvalues --- 0.16000 0.17449 0.31640 0.32078 0.32202 Eigenvalues --- 0.32237 0.55456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.16237175D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15848 0.84152 Iteration 1 RMS(Cart)= 0.00696697 RMS(Int)= 0.00009026 Iteration 2 RMS(Cart)= 0.00009779 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51085 0.00295 0.00356 0.00078 0.00434 2.51519 R2 2.05495 0.00006 0.00004 0.00018 0.00022 2.05517 R3 2.05498 0.00005 0.00016 -0.00003 0.00012 2.05511 R4 2.05498 0.00005 0.00016 -0.00003 0.00012 2.05511 R5 2.05495 0.00006 0.00004 0.00018 0.00022 2.05517 A1 2.12610 0.00014 0.00099 0.00000 0.00102 2.12712 A2 2.12574 0.00020 0.00157 -0.00039 0.00121 2.12696 A3 2.03068 -0.00029 -0.00203 0.00042 -0.00158 2.02911 A4 2.12577 0.00018 0.00154 -0.00043 0.00118 2.12695 A5 2.12612 0.00014 0.00096 -0.00003 0.00100 2.12712 A6 2.03069 -0.00029 -0.00203 0.00038 -0.00158 2.02911 D1 0.03576 -0.00121 -0.03852 0.00342 -0.03510 0.00067 D2 3.13883 0.00008 0.00168 0.00118 0.00286 -3.14149 D3 3.13702 0.00017 0.00145 0.00414 0.00559 -3.14058 D4 -0.04310 0.00145 0.04165 0.00190 0.04355 0.00045 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.016894 0.001800 NO RMS Displacement 0.006950 0.001200 NO Predicted change in Energy=-6.071876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078976 -0.285873 0.104064 2 6 0 -0.110730 -0.275317 1.421413 3 1 0 1.073457 -0.342154 -0.332516 4 1 0 -0.751865 -0.238375 -0.596034 5 1 0 0.720168 -0.321879 2.121508 6 1 0 -1.105215 -0.219129 1.857995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330981 0.000000 3 H 1.087548 2.117317 0.000000 4 H 1.087516 2.117195 1.847163 0.000000 5 H 2.117192 1.087516 2.479407 3.091745 0.000000 6 H 2.117318 1.087548 3.091938 2.479412 1.847165 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.665490 -0.000012 -0.000038 2 6 0 0.665490 0.000012 -0.000067 3 1 0 -1.239806 0.923525 -0.000123 4 1 0 -1.239604 -0.923638 0.000393 5 1 0 1.239600 0.923640 0.000440 6 1 0 1.239808 -0.923525 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9674405 30.0380422 24.9405515 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3316655691 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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=1206455. SCF Done: E(RB3LYP) = -78.5874582540 A.U. after 9 cycles Convg = 0.5691D-08 -V/T = 2.0105 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 -0.000005186 0.000017336 0.000002378 2 6 0.000008149 0.000032285 -0.000002671 3 1 -0.000030223 0.000012659 0.000036886 4 1 0.000005949 -0.000031970 0.000017973 5 1 -0.000009966 -0.000035282 -0.000017704 6 1 0.000031277 0.000004972 -0.000036862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036886 RMS 0.000022709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060834 RMS 0.000028666 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 DE= -6.03D-05 DEPred=-6.07D-05 R= 9.93D-01 SS= 1.41D+00 RLast= 5.65D-02 DXNew= 4.8903D-01 1.6962D-01 Trust test= 9.93D-01 RLast= 5.65D-02 DXMaxT set to 2.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63739 R2 0.00983 0.32098 R3 0.00727 0.00001 0.32102 R4 0.00728 0.00001 -0.00101 0.32100 R5 0.00983 -0.00141 0.00001 0.00001 0.32096 A1 0.00660 0.00708 0.00444 0.00446 0.00710 A2 0.00898 -0.00011 0.00367 0.00368 -0.00009 A3 -0.02828 0.00455 0.00003 0.00001 0.00453 A4 0.00881 -0.00010 0.00367 0.00368 -0.00008 A5 0.00661 0.00708 0.00444 0.00445 0.00710 A6 -0.02836 0.00453 0.00002 0.00000 0.00451 D1 0.00143 -0.00099 -0.00081 -0.00081 -0.00099 D2 -0.00082 0.00118 0.00082 0.00082 0.00118 D3 0.00546 -0.00295 -0.00245 -0.00245 -0.00295 D4 0.00321 -0.00077 -0.00082 -0.00082 -0.00078 A1 A2 A3 A4 A5 A1 0.14880 A2 -0.01765 0.14851 A3 -0.00692 0.00303 0.13598 A4 -0.01762 -0.01144 0.00295 0.14861 A5 -0.01118 -0.01759 -0.00703 -0.01757 0.14883 A6 -0.00694 0.00301 -0.02393 0.00294 -0.00705 D1 0.00050 0.00147 0.00179 0.00155 0.00043 D2 -0.00007 -0.00170 -0.00142 -0.00167 -0.00005 D3 0.00097 0.00462 0.00414 0.00457 0.00102 D4 0.00041 0.00144 0.00093 0.00135 0.00054 A6 D1 D2 D3 D4 A6 0.13616 D1 0.00175 0.02569 D2 -0.00140 0.00746 0.03199 D3 0.00413 0.00605 -0.01292 0.02939 D4 0.00098 -0.00793 0.00737 0.00618 0.02572 ITU= 1 -1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.03086 0.03363 0.04366 0.10847 0.16000 Eigenvalues --- 0.16000 0.17424 0.31950 0.32018 0.32202 Eigenvalues --- 0.32237 0.64169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.00150335D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80092 0.03232 0.16676 Iteration 1 RMS(Cart)= 0.00032303 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51519 -0.00006 -0.00016 0.00010 -0.00006 2.51513 R2 2.05517 -0.00004 -0.00004 -0.00009 -0.00013 2.05504 R3 2.05511 -0.00002 0.00001 -0.00006 -0.00005 2.05506 R4 2.05511 -0.00002 0.00001 -0.00006 -0.00005 2.05506 R5 2.05517 -0.00004 -0.00004 -0.00009 -0.00013 2.05504 A1 2.12712 -0.00002 -0.00001 -0.00015 -0.00015 2.12697 A2 2.12696 0.00000 0.00007 -0.00010 -0.00002 2.12694 A3 2.02911 0.00002 -0.00009 0.00025 0.00017 2.02928 A4 2.12695 0.00000 0.00007 -0.00010 -0.00002 2.12693 A5 2.12712 -0.00002 -0.00001 -0.00015 -0.00015 2.12698 A6 2.02911 0.00002 -0.00009 0.00024 0.00016 2.02928 D1 0.00067 -0.00002 -0.00065 -0.00007 -0.00072 -0.00005 D2 -3.14149 0.00000 -0.00024 0.00015 -0.00008 -3.14158 D3 -3.14058 -0.00004 -0.00083 -0.00028 -0.00110 3.14151 D4 0.00045 -0.00001 -0.00042 -0.00005 -0.00047 -0.00002 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-5.204475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.331 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.875 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8656 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2594 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8653 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8751 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2595 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0382 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9943 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0582 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078976 -0.285873 0.104064 2 6 0 -0.110730 -0.275317 1.421413 3 1 0 1.073457 -0.342154 -0.332516 4 1 0 -0.751865 -0.238375 -0.596034 5 1 0 0.720168 -0.321879 2.121508 6 1 0 -1.105215 -0.219129 1.857995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330981 0.000000 3 H 1.087548 2.117317 0.000000 4 H 1.087516 2.117195 1.847163 0.000000 5 H 2.117192 1.087516 2.479407 3.091745 0.000000 6 H 2.117318 1.087548 3.091938 2.479412 1.847165 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.665490 -0.000012 -0.000038 2 6 0 0.665490 0.000012 -0.000067 3 1 0 -1.239806 0.923525 -0.000123 4 1 0 -1.239604 -0.923638 0.000393 5 1 0 1.239600 0.923640 0.000440 6 1 0 1.239808 -0.923525 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9674405 30.0380422 24.9405515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18429 -10.18340 -0.75473 -0.57733 -0.46464 Alpha occ. eigenvalues -- -0.41642 -0.35320 -0.26662 Alpha virt. eigenvalues -- 0.01877 0.12237 0.14022 0.15753 0.24405 Alpha virt. eigenvalues -- 0.33237 0.48037 0.54847 0.56852 0.63726 Alpha virt. eigenvalues -- 0.65526 0.69899 0.84746 0.87214 0.93168 Alpha virt. eigenvalues -- 0.94107 1.10570 1.21561 1.46272 1.54520 Alpha virt. eigenvalues -- 1.83288 1.89023 1.98785 2.08817 2.28526 Alpha virt. eigenvalues -- 2.38619 2.70148 2.70528 4.09685 4.24632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914289 0.687067 0.377531 0.377534 -0.035489 -0.035478 2 C 0.687067 4.914288 -0.035478 -0.035488 0.377534 0.377531 3 H 0.377531 -0.035478 0.562354 -0.043554 -0.008724 0.005140 4 H 0.377534 -0.035488 -0.043554 0.562365 0.005142 -0.008724 5 H -0.035489 0.377534 -0.008724 0.005142 0.562365 -0.043554 6 H -0.035478 0.377531 0.005140 -0.008724 -0.043554 0.562354 Mulliken atomic charges: 1 1 C -0.285455 2 C -0.285455 3 H 0.142731 4 H 0.142724 5 H 0.142724 6 H 0.142731 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): = 82.2209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9966 YY= -12.1188 ZZ= -15.0316 XY= -0.0003 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0524 YY= 0.9302 ZZ= -1.9826 XY= -0.0003 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0013 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7337 YYYY= -26.1773 ZZZZ= -15.5789 XXXY= -0.0016 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -13.2621 XXZZ= -14.5852 YYZZ= -7.5227 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 3.333166556906D+01 E-N=-2.480484665929D+02 KE= 7.776965174430D+01 B after Tr= -0.011245 -0.198743 1.441553 Rot= 0.461562 0.491052 0.508768 0.535708 Ang= 125.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Variables: B1=1.3309807 B2=1.08754798 B3=1.08751592 B4=1.08751589 B5=1.08754796 A1=121.87502033 A2=121.86556934 A3=121.8653288 A4=121.87511477 D1=-179.98003698 D2=0.03824145 D3=-179.99426447 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C2H4\SCAN-USER-1\20-Mar-2011\ 0\\# opt b3lyp/6-31g(d) geom=connectivity\\[No Title]\\0,1\C,0.0789763 798,-0.2858731427,0.1040638219\C,-0.1107299119,-0.2753174697,1.4214133 248\H,1.0734566846,-0.3421543901,-0.332516011\H,-0.7518652915,-0.23837 47336,-0.5960339517\H,0.7201675994,-0.3218792722,2.1215077023\H,-1.105 2147104,-0.2191285669,1.8579947811\\Version=EM64L-G09RevB.01\State=1-A \HF=-78.5874583\RMSD=5.691e-09\RMSF=2.271e-05\Dipole=0.0000124,0.00021 63,-0.0000002\Quadrupole=0.6866043,-1.4671362,0.7805319,-0.1222107,-0. 0130529,0.000576\PG=C01 [X(C2H4)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 28.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 15:07:48 2011.