Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74293/Gau-13448.inp -scrdir=/home/scan-user-1/run/74293/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13449. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4014128.cx1b/rwf ---------------------------- # opt=calcall b3lyp/6-31g(d) ---------------------------- 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; 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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------- Reactantb_Opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.17457 1.15115 -0.00001 C 0.18063 1.15113 0. H -1.70956 2.07781 -0.00003 H -1.70959 0.22451 0.00001 H 0.71561 0.22448 0.00002 H 0.71564 2.07777 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.174572 1.151152 -0.000006 2 6 0 0.180628 1.151132 0.000001 3 1 0 -1.709558 2.077807 -0.000028 4 1 0 -1.709585 0.224513 0.000012 5 1 0 0.715615 0.224478 0.000021 6 1 0 0.715642 2.077772 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 1.853294 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 -0.677600 0.000000 0.000003 2 6 0 0.677600 0.000000 -0.000003 3 1 0 -1.212600 -0.926647 0.000026 4 1 0 -1.212600 0.926647 -0.000014 5 1 0 1.212600 0.926647 -0.000023 6 1 0 1.212600 -0.926647 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967681 29.8211117 24.7630442 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 33.3138807963 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 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=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) = -78.5855606572 A.U. after 9 cycles Convg = 0.4941D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1096763. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. 18 vectors produced by pass 0 Test12= 1.14D-15 4.76D-09 XBig12= 3.28D+01 5.02D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.14D-15 4.76D-09 XBig12= 2.84D+00 6.65D-01. 18 vectors produced by pass 2 Test12= 1.14D-15 4.76D-09 XBig12= 1.91D-02 7.77D-02. 18 vectors produced by pass 3 Test12= 1.14D-15 4.76D-09 XBig12= 1.88D-05 1.87D-03. 17 vectors produced by pass 4 Test12= 1.14D-15 4.76D-09 XBig12= 1.03D-08 4.42D-05. 5 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 3.99D-12 7.23D-07. 1 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 2.42D-15 1.82D-08. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -10.18256 -10.18181 -0.75237 -0.58027 -0.47190 Alpha occ. eigenvalues -- -0.40707 -0.36319 -0.26209 Alpha virt. eigenvalues -- 0.01421 0.12193 0.15001 0.16472 0.24436 Alpha virt. eigenvalues -- 0.32016 0.48352 0.55263 0.57242 0.63623 Alpha virt. eigenvalues -- 0.64972 0.68623 0.86634 0.88296 0.93575 Alpha virt. eigenvalues -- 0.94850 1.09739 1.24980 1.45764 1.54937 Alpha virt. eigenvalues -- 1.81937 1.91622 1.99659 2.07948 2.31855 Alpha virt. eigenvalues -- 2.36351 2.65847 2.68217 4.09365 4.25718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925124 0.677268 0.380108 0.380108 -0.036488 -0.036488 2 C 0.677268 4.925124 -0.036488 -0.036488 0.380108 0.380108 3 H 0.380108 -0.036488 0.556374 -0.041220 0.005339 -0.008928 4 H 0.380108 -0.036488 -0.041220 0.556374 -0.008928 0.005339 5 H -0.036488 0.380108 0.005339 -0.008928 0.556374 -0.041220 6 H -0.036488 0.380108 -0.008928 0.005339 -0.041220 0.556374 Mulliken atomic charges: 1 1 C -0.289631 2 C -0.289631 3 H 0.144815 4 H 0.144815 5 H 0.144815 6 H 0.144815 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 APT atomic charges: 1 1 C -0.057949 2 C -0.057949 3 H 0.028974 4 H 0.028974 5 H 0.028974 6 H 0.028974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.0275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1519 YY= -11.9336 ZZ= -15.0320 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8873 YY= 1.1056 ZZ= -1.9929 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.9835 YYYY= -25.5975 ZZZZ= -15.6429 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -13.1944 XXZZ= -14.5017 YYZZ= -7.4595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.331388079627D+01 E-N=-2.480355863013D+02 KE= 7.780381201438D+01 Exact polarizability: 30.314 0.000 19.923 0.000 0.000 8.547 Approx polarizability: 47.182 0.000 24.649 0.000 0.000 11.088 Calling FoFJK, ICntrl= 100127 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 0.042420451 -0.000000621 0.000000201 2 6 -0.042420454 0.000000616 -0.000000194 3 1 -0.009798623 0.007909522 -0.000000112 4 1 -0.009798850 -0.007909233 0.000000016 5 1 0.009798623 -0.007909520 0.000000305 6 1 0.009798853 0.007909235 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.042420454 RMS 0.015335659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022822978 RMS 0.008888127 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57277 R2 0.00660 0.39984 R3 0.00660 0.00128 0.39984 R4 0.00660 -0.00040 0.00075 0.39984 R5 0.00660 0.00075 -0.00040 0.00128 0.39984 A1 0.01113 0.00421 -0.01082 0.00440 -0.00333 A2 0.01113 -0.01082 0.00421 -0.00333 0.00440 A3 -0.02226 0.00661 0.00661 -0.00106 -0.00106 A4 0.01113 0.00440 -0.00333 0.00421 -0.01082 A5 0.01113 -0.00333 0.00440 -0.01082 0.00421 A6 -0.02226 -0.00106 -0.00106 0.00661 0.00661 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 0.08438 A2 -0.04803 0.08438 A3 -0.03635 -0.03635 0.07270 A4 0.01158 -0.00994 -0.00165 0.08438 A5 -0.00994 0.01158 -0.00165 -0.04803 0.08438 A6 -0.00165 -0.00165 0.00330 -0.03635 -0.03635 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 0.07270 D1 0.00000 0.03315 D2 0.00000 0.00826 0.02603 D3 0.00000 0.00826 -0.00951 0.02603 D4 0.00000 -0.01663 0.00826 0.00826 0.03315 ITU= 0 Eigenvalues --- 0.03303 0.03554 0.04979 0.10351 0.11038 Eigenvalues --- 0.11070 0.15182 0.39952 0.39989 0.40099 Eigenvalues --- 0.40137 0.57686 RFO step: Lambda=-3.73874092D-03 EMin= 3.30309501D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02614711 RMS(Int)= 0.00068732 Iteration 2 RMS(Cart)= 0.00074294 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.02282 0.00000 -0.04842 -0.04842 2.51253 R2 2.02201 0.01175 0.00000 0.03110 0.03110 2.05310 R3 2.02201 0.01175 0.00000 0.03110 0.03110 2.05310 R4 2.02201 0.01175 0.00000 0.03110 0.03110 2.05310 R5 2.02201 0.01175 0.00000 0.03110 0.03110 2.05310 A1 2.09440 0.00305 0.00000 0.03198 0.03198 2.12638 A2 2.09440 0.00305 0.00000 0.03198 0.03198 2.12638 A3 2.09440 -0.00611 0.00000 -0.06397 -0.06397 2.03043 A4 2.09440 0.00305 0.00000 0.03198 0.03198 2.12638 A5 2.09440 0.00305 0.00000 0.03198 0.03198 2.12638 A6 2.09440 -0.00611 0.00000 -0.06397 -0.06397 2.03043 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.022823 0.000450 NO RMS Force 0.008888 0.000300 NO Maximum Displacement 0.047671 0.001800 NO RMS Displacement 0.026391 0.001200 NO Predicted change in Energy=-1.903932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161760 1.151152 -0.000006 2 6 0 0.167816 1.151133 0.000001 3 1 0 -1.734785 2.074206 -0.000027 4 1 0 -1.734811 0.228115 0.000010 5 1 0 0.740841 0.228079 0.000022 6 1 0 0.740868 2.074170 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329576 0.000000 3 H 1.086456 2.114699 0.000000 4 H 1.086456 2.114699 1.846091 0.000000 5 H 2.114699 1.086456 3.088188 2.475653 0.000000 6 H 2.114699 1.086456 2.475653 3.088188 1.846091 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 -0.664788 0.000000 0.000003 2 6 0 0.664788 0.000000 -0.000003 3 1 0 -1.237826 -0.923045 0.000025 4 1 0 -1.237826 0.923045 -0.000013 5 1 0 1.237826 0.923045 -0.000024 6 1 0 1.237826 -0.923045 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1383371 30.1117512 24.9962809 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 33.3669925997 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 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) = -78.5874528814 A.U. after 9 cycles Convg = 0.3648D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1096763. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. 18 vectors produced by pass 0 Test12= 1.14D-15 4.76D-09 XBig12= 3.12D+01 4.77D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.14D-15 4.76D-09 XBig12= 2.42D+00 6.20D-01. 18 vectors produced by pass 2 Test12= 1.14D-15 4.76D-09 XBig12= 1.44D-02 6.95D-02. 18 vectors produced by pass 3 Test12= 1.14D-15 4.76D-09 XBig12= 1.35D-05 1.67D-03. 17 vectors produced by pass 4 Test12= 1.14D-15 4.76D-09 XBig12= 7.04D-09 3.78D-05. 5 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 2.67D-12 5.26D-07. 1 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 1.73D-15 1.68D-08. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000853152 0.000000012 -0.000000004 2 6 0.000853152 -0.000000012 0.000000005 3 1 -0.000481174 0.000546953 -0.000000005 4 1 -0.000481189 -0.000546939 -0.000000001 5 1 0.000481174 -0.000546953 0.000000025 6 1 0.000481190 0.000546939 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853152 RMS 0.000445875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001815515 RMS 0.000602345 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.89D-03 DEPred=-1.90D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0791D-01 Trust test= 9.94D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65555 R2 0.00714 0.36297 R3 0.00714 0.00267 0.36297 R4 0.00714 -0.00041 0.00075 0.36297 R5 0.00714 0.00075 -0.00041 0.00267 0.36297 A1 0.01080 0.00439 -0.01157 0.00441 -0.00344 A2 0.01080 -0.01157 0.00439 -0.00344 0.00441 A3 -0.02161 0.00718 0.00718 -0.00098 -0.00098 A4 0.01080 0.00441 -0.00344 0.00439 -0.01157 A5 0.01080 -0.00344 0.00441 -0.01157 0.00439 A6 -0.02161 -0.00098 -0.00098 0.00718 0.00718 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 0.08270 A2 -0.04535 0.08270 A3 -0.03735 -0.03735 0.07470 A4 0.01062 -0.00919 -0.00144 0.08270 A5 -0.00919 0.01062 -0.00144 -0.04535 0.08270 A6 -0.00144 -0.00144 0.00288 -0.03735 -0.03735 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 0.07470 D1 0.00000 0.03208 D2 0.00000 0.00833 0.02518 D3 0.00000 0.00833 -0.00853 0.02518 D4 0.00000 -0.01542 0.00833 0.00833 0.03208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03331 0.03371 0.04750 0.10697 0.10798 Eigenvalues --- 0.11324 0.14521 0.36172 0.36179 0.36590 Eigenvalues --- 0.36608 0.65876 RFO step: Lambda=-1.03411483D-05 EMin= 3.33071609D-02 Quintic linear search produced a step of 0.00883. Iteration 1 RMS(Cart)= 0.00183607 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51253 0.00182 -0.00043 0.00297 0.00255 2.51508 R2 2.05310 0.00072 0.00027 0.00165 0.00193 2.05503 R3 2.05310 0.00072 0.00027 0.00165 0.00193 2.05503 R4 2.05310 0.00072 0.00027 0.00165 0.00193 2.05503 R5 2.05310 0.00072 0.00027 0.00165 0.00193 2.05503 A1 2.12638 0.00008 0.00028 0.00029 0.00057 2.12695 A2 2.12638 0.00008 0.00028 0.00029 0.00057 2.12695 A3 2.03043 -0.00016 -0.00056 -0.00058 -0.00114 2.02929 A4 2.12638 0.00008 0.00028 0.00029 0.00057 2.12695 A5 2.12638 0.00008 0.00028 0.00029 0.00057 2.12695 A6 2.03043 -0.00016 -0.00056 -0.00058 -0.00114 2.02929 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.003286 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-5.407540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162433 1.151152 -0.000006 2 6 0 0.168490 1.151133 0.000001 3 1 0 -1.736524 2.074744 -0.000027 4 1 0 -1.736550 0.227576 0.000010 5 1 0 0.742580 0.227540 0.000022 6 1 0 0.742607 2.074708 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330923 0.000000 3 H 1.087475 2.117105 0.000000 4 H 1.087475 2.117105 1.847168 0.000000 5 H 2.117105 1.087475 3.091620 2.479131 0.000000 6 H 2.117105 1.087475 2.479131 3.091620 1.847168 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C2H4)] New FWG=CI [X(C2H4)] Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665462 -0.000010 0.000003 2 6 0 0.665462 0.000010 -0.000003 3 1 0 -1.239552 -0.923602 0.000025 4 1 0 -1.239579 0.923566 -0.000013 5 1 0 1.239552 0.923602 -0.000025 6 1 0 1.239579 -0.923566 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9668336 30.0421653 24.9433754 Standard basis: 6-31G(d) (6D, 7F) There are 19 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of AU 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 33.3333895931 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 19 19 NBsUse= 38 1.00D-06 NBFU= 19 19 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=1206509. SCF Done: E(RB3LYP) = -78.5874583000 A.U. after 6 cycles Convg = 0.2029D-08 -V/T = 2.0105 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1096823. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 3.13D+01 4.79D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 6.25D+00 9.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.09D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.52D-04 1.56D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.41D-06 3.81D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.52D-10 8.71D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 6.97D-13 2.24D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 8.51D-16 1.02D-08. Inverted reduced A of dimension 67 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000014709 0.000000000 0.000000000 2 6 0.000014709 0.000000000 0.000000000 3 1 -0.000004649 0.000006379 -0.000000002 4 1 -0.000004647 -0.000006380 0.000000001 5 1 0.000004649 -0.000006379 0.000000002 6 1 0.000004647 0.000006380 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014709 RMS 0.000006155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024005 RMS 0.000007421 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.42D-06 DEPred=-5.41D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 5.02D-03 DXNew= 6.8603D-01 1.5073D-02 Trust test= 1.00D+00 RLast= 5.02D-03 DXMaxT set to 4.08D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65053 R2 0.00712 0.36087 R3 0.00712 0.00269 0.36087 R4 0.00712 -0.00042 0.00075 0.36087 R5 0.00712 0.00075 -0.00042 0.00269 0.36087 A1 0.01077 0.00438 -0.01157 0.00440 -0.00342 A2 0.01077 -0.01157 0.00438 -0.00342 0.00440 A3 -0.02153 0.00719 0.00719 -0.00098 -0.00098 A4 0.01077 0.00440 -0.00342 0.00438 -0.01157 A5 0.01077 -0.00342 0.00440 -0.01157 0.00438 A6 -0.02153 -0.00098 -0.00098 0.00719 0.00719 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 0.08253 A2 -0.04520 0.08253 A3 -0.03733 -0.03733 0.07466 A4 0.01063 -0.00920 -0.00143 0.08253 A5 -0.00920 0.01063 -0.00143 -0.04520 0.08253 A6 -0.00143 -0.00143 0.00287 -0.03733 -0.03733 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 0.07466 D1 0.00000 0.03199 D2 0.00000 0.00831 0.02508 D3 0.00000 0.00831 -0.00846 0.02508 D4 0.00000 -0.01537 0.00831 0.00831 0.03199 ITU= 1 1 0 Eigenvalues --- 0.03324 0.03354 0.04735 0.10691 0.10764 Eigenvalues --- 0.11316 0.14490 0.35960 0.35968 0.36381 Eigenvalues --- 0.36401 0.65374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01175 -0.01175 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51508 0.00002 0.00003 0.00001 0.00004 2.51512 R2 2.05503 0.00001 0.00002 0.00000 0.00002 2.05505 R3 2.05503 0.00001 0.00002 0.00000 0.00002 2.05505 R4 2.05503 0.00001 0.00002 0.00000 0.00002 2.05505 R5 2.05503 0.00001 0.00002 0.00000 0.00002 2.05505 A1 2.12695 0.00000 0.00001 -0.00001 0.00000 2.12695 A2 2.12695 0.00000 0.00001 -0.00001 0.00000 2.12695 A3 2.02929 0.00000 -0.00001 0.00001 0.00000 2.02928 A4 2.12695 0.00000 0.00001 -0.00001 0.00000 2.12695 A5 2.12695 0.00000 0.00001 -0.00001 0.00000 2.12695 A6 2.02929 0.00000 -0.00001 0.00001 0.00000 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-7.624077D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! 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) 121.8653 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8653 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2695 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8653 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8653 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2695 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162433 1.151152 -0.000006 2 6 0 0.168490 1.151133 0.000001 3 1 0 -1.736524 2.074744 -0.000027 4 1 0 -1.736550 0.227576 0.000010 5 1 0 0.742580 0.227540 0.000022 6 1 0 0.742607 2.074708 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330923 0.000000 3 H 1.087475 2.117105 0.000000 4 H 1.087475 2.117105 1.847168 0.000000 5 H 2.117105 1.087475 3.091620 2.479131 0.000000 6 H 2.117105 1.087475 2.479131 3.091620 1.847168 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665462 -0.000010 0.000003 2 6 0 0.665462 0.000010 -0.000003 3 1 0 -1.239552 -0.923602 0.000025 4 1 0 -1.239579 0.923566 -0.000013 5 1 0 1.239552 0.923602 -0.000025 6 1 0 1.239579 -0.923566 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9668336 30.0421653 24.9433754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57733 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15756 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48034 0.54846 0.56855 0.63728 Alpha virt. eigenvalues -- 0.65524 0.69904 0.84749 0.87219 0.93172 Alpha virt. eigenvalues -- 0.94110 1.10574 1.21577 1.46274 1.54518 Alpha virt. eigenvalues -- 1.83290 1.89027 1.98791 2.08826 2.28543 Alpha virt. eigenvalues -- 2.38626 2.70149 2.70534 4.09689 4.24634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914245 0.687097 0.377545 0.377545 -0.035490 -0.035490 2 C 0.687097 4.914245 -0.035490 -0.035490 0.377545 0.377545 3 H 0.377545 -0.035490 0.562355 -0.043549 0.005144 -0.008729 4 H 0.377545 -0.035490 -0.043549 0.562355 -0.008729 0.005144 5 H -0.035490 0.377545 0.005144 -0.008729 0.562355 -0.043549 6 H -0.035490 0.377545 -0.008729 0.005144 -0.043549 0.562355 Mulliken atomic charges: 1 1 C -0.285451 2 C -0.285451 3 H 0.142725 4 H 0.142725 5 H 0.142725 6 H 0.142725 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 APT atomic charges: 1 1 C -0.041042 2 C -0.041042 3 H 0.020521 4 H 0.020521 5 H 0.020521 6 H 0.020521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9973 YY= -12.1182 ZZ= -15.0312 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0516 YY= 0.9307 ZZ= -1.9823 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7273 YYYY= -26.1755 ZZZZ= -15.5783 XXXY= -0.0004 XXXZ= 0.0001 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -13.2611 XXZZ= -14.5833 YYZZ= -7.5223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.333338959310D+01 E-N=-2.480523120373D+02 KE= 7.777014521933D+01 Symmetry AG KE= 3.947604208768D+01 Symmetry AU KE= 3.829410313166D+01 Exact polarizability: 30.781 0.000 20.409 0.000 0.000 8.511 Approx polarizability: 46.716 0.000 25.281 0.000 0.000 11.018 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -32.1395 -18.3493 0.0008 0.0011 0.0011 17.5432 Low frequencies --- 835.0879 956.0389 975.7091 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AG AU Frequencies -- 835.0879 956.0389 975.7091 Red. masses -- 1.0427 1.5208 1.1607 Frc consts -- 0.4284 0.8190 0.6511 IR Inten -- 0.7347 0.0000 83.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.15 0.00 0.00 0.08 2 6 0.00 0.04 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 3 1 0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 4 1 -0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 5 1 0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 6 1 -0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 4 5 6 AU AG AG Frequencies -- 1069.8010 1248.0035 1395.9052 Red. masses -- 1.0078 1.5257 1.2269 Frc consts -- 0.6796 1.4001 1.4085 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 -0.10 0.00 0.00 3 1 0.00 0.00 0.50 0.47 -0.14 0.00 0.45 -0.20 0.00 4 1 0.00 0.00 -0.50 -0.47 -0.14 0.00 0.45 0.20 0.00 5 1 0.00 0.00 0.50 -0.47 0.14 0.00 -0.45 0.20 0.00 6 1 0.00 0.00 -0.50 0.47 0.14 0.00 -0.45 -0.20 0.00 7 8 9 AU AG AU Frequencies -- 1494.4971 1720.4733 3152.3883 Red. masses -- 1.1119 3.1114 1.0478 Frc consts -- 1.4632 5.4262 6.1347 IR Inten -- 5.2358 0.0000 18.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 2 6 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 0.00 3 1 -0.41 0.28 0.00 -0.24 0.38 0.00 0.25 0.43 0.00 4 1 -0.41 -0.28 0.00 -0.24 -0.38 0.00 0.25 -0.43 0.00 5 1 -0.41 0.28 0.00 0.24 -0.38 0.00 0.25 0.43 0.00 6 1 -0.41 -0.28 0.00 0.24 0.38 0.00 0.25 -0.43 0.00 10 11 12 AG AG AU Frequencies -- 3167.8394 3222.7279 3248.2644 Red. masses -- 1.0737 1.1150 1.1176 Frc consts -- 6.3485 6.8227 6.9479 IR Inten -- 0.0000 0.0000 33.5721 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 -0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 1 -0.26 -0.43 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 4 1 -0.26 0.43 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 5 1 0.26 0.43 0.00 -0.27 -0.42 0.00 -0.27 -0.42 0.00 6 1 0.26 -0.43 0.00 0.27 -0.42 0.00 0.27 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.27992 60.07361 72.35353 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.05329 1.44179 1.19709 Rotational constants (GHZ): 146.96683 30.04217 24.94338 Zero-point vibrational energy 134500.5 (Joules/Mol) 32.14640 (Kcal/Mol) Vibrational temperatures: 1201.50 1375.53 1403.83 1539.20 1795.60 (Kelvin) 2008.39 2150.25 2475.37 4535.58 4557.81 4636.78 4673.52 Zero-point correction= 0.051229 (Hartree/Particle) Thermal correction to Energy= 0.054271 Thermal correction to Enthalpy= 0.055215 Thermal correction to Gibbs Free Energy= 0.029044 Sum of electronic and zero-point Energies= -78.536230 Sum of electronic and thermal Energies= -78.533188 Sum of electronic and thermal Enthalpies= -78.532244 Sum of electronic and thermal Free Energies= -78.558414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.055 8.089 55.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.618 Vibrational 32.278 2.128 0.535 Q Log10(Q) Ln(Q) Total Bot 0.437051D-13 -13.359468 -30.761311 Total V=0 0.159949D+11 10.203981 23.495535 Vib (Bot) 0.286481D-23 -23.542904 -54.209539 Vib (V=0) 0.104844D+01 0.020545 0.047307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261527D+04 3.417516 7.869121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014709 0.000000000 0.000000000 2 6 0.000014709 0.000000000 0.000000000 3 1 -0.000004649 0.000006379 -0.000000002 4 1 -0.000004647 -0.000006380 0.000000001 5 1 0.000004649 -0.000006379 0.000000002 6 1 0.000004647 0.000006380 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014709 RMS 0.000006155 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d)\C2H4\SCAN-USER-1\12-Mar-2013\ 0\\# opt=calcall b3lyp/6-31g(d)\\Reactantb_Opt\\0,1\C,-1.1624333642,1. 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00000223,-0.00000448,0.02417930\\0.00001471,0.,0.,-0.00001471,0.,0.,0. 00000465,-0.00000638,0.,0.00000465,0.00000638,0.,-0.00000465,0.0000063 8,0.,-0.00000465,-0.00000638,0.\\\@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 09:51:18 2013.