Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ethylene\ethylene_ir.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26054 0.21312 -0.00001 C 0.09466 0.2131 0. H -1.79553 1.13978 -0.00003 H -1.79556 -0.71351 0.00001 H 0.62964 -0.71355 0.00002 H 0.62967 1.13974 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.260544 0.213125 -0.000006 2 6 0 0.094656 0.213105 0.000001 3 1 0 -1.795530 1.139780 -0.000028 4 1 0 -1.795557 -0.713515 0.000012 5 1 0 0.629643 -0.713550 0.000021 6 1 0 0.629670 1.139744 -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: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 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 Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.71D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=889277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.5984942018 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0034 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17041 -11.17032 -1.02779 -0.78953 -0.65007 Alpha occ. eigenvalues -- -0.57489 -0.51109 -0.36988 Alpha virt. eigenvalues -- 0.17735 0.29381 0.31936 0.34470 0.43493 Alpha virt. eigenvalues -- 0.52497 0.88461 0.93099 0.99708 1.07524 Alpha virt. eigenvalues -- 1.08852 1.12132 1.32661 1.36814 1.39373 Alpha virt. eigenvalues -- 1.67002 1.67158 1.95725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217455 0.525375 0.393038 0.393038 -0.049048 -0.049048 2 C 0.525375 5.217455 -0.049048 -0.049048 0.393038 0.393038 3 H 0.393038 -0.049048 0.459284 -0.019171 0.002102 -0.001608 4 H 0.393038 -0.049048 -0.019171 0.459284 -0.001608 0.002102 5 H -0.049048 0.393038 0.002102 -0.001608 0.459284 -0.019171 6 H -0.049048 0.393038 -0.001608 0.002102 -0.019171 0.459284 Mulliken charges: 1 1 C -0.430808 2 C -0.430808 3 H 0.215404 4 H 0.215404 5 H 0.215404 6 H 0.215404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.8006 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= -12.2623 YY= -12.1549 ZZ= -15.7402 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1235 YY= 1.2309 ZZ= -2.3544 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= -66.1535 YYYY= -24.6461 ZZZZ= -16.5503 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -12.4101 XXZZ= -14.8501 YYZZ= -7.5472 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.331388079627D+01 E-N=-2.466288347532D+02 KE= 7.733202947674D+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 0.055635930 -0.000000809 0.000000266 2 6 -0.055635926 0.000000813 -0.000000255 3 1 -0.005197265 -0.000991193 0.000000121 4 1 -0.005197236 0.000991344 -0.000000174 5 1 0.005197264 0.000991190 0.000000129 6 1 0.005197233 -0.000991346 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.055635930 RMS 0.018712279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045241429 RMS 0.012096824 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 0.53930 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-4.62190821D-03 EMin= 2.68137384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01755075 RMS(Int)= 0.00022241 Iteration 2 RMS(Cart)= 0.00022403 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04524 0.00000 -0.08318 -0.08318 2.47778 R2 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R3 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R4 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R5 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 A1 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A2 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A3 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 A4 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A5 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A6 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 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 0.045241 0.000450 NO RMS Force 0.012097 0.000300 NO Maximum Displacement 0.041588 0.001800 NO RMS Displacement 0.017663 0.001200 NO Predicted change in Energy=-2.338741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238536 0.213124 -0.000006 2 6 0 0.072649 0.213105 0.000001 3 1 0 -1.793631 1.130732 -0.000027 4 1 0 -1.793657 -0.704467 0.000010 5 1 0 0.627743 -0.704503 0.000022 6 1 0 0.627770 1.130697 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311185 0.000000 3 H 1.072443 2.079673 0.000000 4 H 1.072443 2.079673 1.835200 0.000000 5 H 2.079673 1.072443 3.038279 2.421401 0.000000 6 H 2.079673 1.072443 2.421401 3.038279 1.835200 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 0.655592 0.000000 0.000003 2 6 0 -0.655592 0.000000 -0.000003 3 1 0 1.210700 0.917600 0.000024 4 1 0 1.210700 -0.917600 -0.000013 5 1 0 -1.210700 -0.917600 -0.000025 6 1 0 -1.210700 0.917600 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 148.8899788 31.1495235 25.7601906 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8404639299 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.48D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ethylene\ethylene_ir.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=889277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.6008185402 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0019 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 -0.002137941 0.000000031 -0.000000014 2 6 0.002137942 -0.000000031 0.000000003 3 1 -0.002688495 -0.000752810 -0.000000021 4 1 -0.002688473 0.000752888 0.000000000 5 1 0.002688494 0.000752810 -0.000000025 6 1 0.002688473 -0.000752888 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688495 RMS 0.001496672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514910 RMS 0.002560406 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= -2.32D-03 DEPred=-2.34D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2898D-01 Trust test= 9.94D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68005 R2 0.00594 0.37186 R3 0.00594 -0.00044 0.37186 R4 0.00594 -0.00044 -0.00044 0.37186 R5 0.00594 -0.00044 -0.00044 -0.00044 0.37186 A1 0.01507 -0.00091 -0.00091 -0.00091 -0.00091 A2 0.01507 -0.00091 -0.00091 -0.00091 -0.00091 A3 -0.03013 0.00182 0.00182 0.00182 0.00182 A4 0.01507 -0.00091 -0.00091 -0.00091 -0.00091 A5 0.01507 -0.00091 -0.00091 -0.00091 -0.00091 A6 -0.03013 0.00182 0.00182 0.00182 0.00182 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 0.15816 A2 -0.00184 0.15816 A3 0.00369 0.00369 0.15262 A4 -0.00184 -0.00184 0.00369 0.15816 A5 -0.00184 -0.00184 0.00369 -0.00184 0.15816 A6 0.00369 0.00369 -0.00738 0.00369 0.00369 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 0.15262 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.13266 0.16000 Eigenvalues --- 0.16000 0.16000 0.37037 0.37230 0.37230 Eigenvalues --- 0.37230 0.68543 RFO step: Lambda=-3.36834649D-04 EMin= 2.68137384D-02 Quartic linear search produced a step of -0.03084. Iteration 1 RMS(Cart)= 0.01506176 RMS(Int)= 0.00008419 Iteration 2 RMS(Cart)= 0.00008459 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47778 0.00751 0.00257 0.00487 0.00744 2.48522 R2 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R3 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R4 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R5 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 A1 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A2 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A3 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 A4 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A5 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A6 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 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 0.007515 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.026712 0.001800 NO RMS Displacement 0.015064 0.001200 NO Predicted change in Energy=-1.673829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240504 0.213124 -0.000006 2 6 0 0.074616 0.213105 0.000001 3 1 0 -1.807766 1.124685 -0.000027 4 1 0 -1.807792 -0.698420 0.000010 5 1 0 0.641879 -0.698456 0.000022 6 1 0 0.641905 1.124650 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315120 0.000000 3 H 1.073653 2.091493 0.000000 4 H 1.073653 2.091493 1.823106 0.000000 5 H 2.091493 1.073653 3.053621 2.449671 0.000000 6 H 2.091493 1.073653 2.449671 3.053621 1.823106 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 0.657560 0.000000 0.000003 2 6 0 -0.657560 0.000000 -0.000003 3 1 0 1.224835 0.911553 0.000024 4 1 0 1.224835 -0.911553 -0.000013 5 1 0 -1.224835 -0.911553 -0.000024 6 1 0 -1.224835 0.911553 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718954 30.7687184 25.5567011 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461631687 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 1.51D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ethylene\ethylene_ir.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=889277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -77.6009881354 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0023 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 0.000274646 -0.000000004 0.000000006 2 6 -0.000274646 0.000000004 0.000000005 3 1 -0.000021234 -0.000030568 -0.000000012 4 1 -0.000021233 0.000030569 0.000000007 5 1 0.000021234 0.000030569 -0.000000014 6 1 0.000021233 -0.000030569 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274646 RMS 0.000093215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232180 RMS 0.000063868 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-04 DEPred=-1.67D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 5.5328D-01 1.3366D-01 Trust test= 1.01D+00 RLast= 4.46D-02 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69373 R2 0.00697 0.37194 R3 0.00697 -0.00036 0.37194 R4 0.00697 -0.00036 -0.00036 0.37194 R5 0.00697 -0.00036 -0.00036 -0.00036 0.37194 A1 0.01668 -0.00091 -0.00091 -0.00091 -0.00091 A2 0.01668 -0.00091 -0.00091 -0.00091 -0.00091 A3 -0.03336 0.00181 0.00181 0.00181 0.00181 A4 0.01668 -0.00091 -0.00091 -0.00091 -0.00091 A5 0.01668 -0.00091 -0.00091 -0.00091 -0.00091 A6 -0.03336 0.00181 0.00181 0.00181 0.00181 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 0.15776 A2 -0.00224 0.15776 A3 0.00449 0.00449 0.15102 A4 -0.00224 -0.00224 0.00449 0.15776 A5 -0.00224 -0.00224 0.00449 -0.00224 0.15776 A6 0.00449 0.00449 -0.00898 0.00449 0.00449 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 0.15102 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12694 0.16000 Eigenvalues --- 0.16000 0.16000 0.37055 0.37230 0.37230 Eigenvalues --- 0.37230 0.70016 RFO step: Lambda=-1.47819337D-07 EMin= 2.68137384D-02 Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.00017687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48522 -0.00023 0.00004 -0.00043 -0.00040 2.48482 R2 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R3 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R4 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R5 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 A1 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A2 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A3 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 A4 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A5 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A6 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 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 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.786642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0737 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8947 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8947 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2105 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8947 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8947 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2105 -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 -1.240504 0.213124 -0.000006 2 6 0 0.074616 0.213105 0.000001 3 1 0 -1.807766 1.124685 -0.000027 4 1 0 -1.807792 -0.698420 0.000010 5 1 0 0.641879 -0.698456 0.000022 6 1 0 0.641905 1.124650 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315120 0.000000 3 H 1.073653 2.091493 0.000000 4 H 1.073653 2.091493 1.823106 0.000000 5 H 2.091493 1.073653 3.053621 2.449671 0.000000 6 H 2.091493 1.073653 2.449671 3.053621 1.823106 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 0.657560 0.000000 0.000003 2 6 0 -0.657560 0.000000 -0.000003 3 1 0 1.224835 0.911553 0.000024 4 1 0 1.224835 -0.911553 -0.000013 5 1 0 -1.224835 -0.911553 -0.000024 6 1 0 -1.224835 0.911553 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718954 30.7687184 25.5567011 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16617 -11.16596 -1.03824 -0.78874 -0.64673 Alpha occ. eigenvalues -- -0.59075 -0.49901 -0.37968 Alpha virt. eigenvalues -- 0.18661 0.29870 0.31321 0.34375 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87026 0.92611 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11679 1.12826 1.32602 1.35646 1.41167 Alpha virt. eigenvalues -- 1.64662 1.66291 1.97406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203660 0.531132 0.394516 0.394516 -0.049223 -0.049223 2 C 0.531132 5.203660 -0.049223 -0.049223 0.394516 0.394516 3 H 0.394516 -0.049223 0.464451 -0.022375 0.002234 -0.002291 4 H 0.394516 -0.049223 -0.022375 0.464451 -0.002291 0.002234 5 H -0.049223 0.394516 0.002234 -0.002291 0.464451 -0.022375 6 H -0.049223 0.394516 -0.002291 0.002234 -0.022375 0.464451 Mulliken charges: 1 1 C -0.425378 2 C -0.425378 3 H 0.212689 4 H 0.212689 5 H 0.212689 6 H 0.212689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 81.6017 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= -12.0980 YY= -12.3254 ZZ= -15.6237 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2510 YY= 1.0236 ZZ= -2.2746 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= -64.1393 YYYY= -24.7639 ZZZZ= -16.3229 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -12.2761 XXZZ= -14.5579 YYZZ= -7.4693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616316873D+01 E-N=-2.475703187334D+02 KE= 7.742659460212D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C2H4|IR511|02-Dec-2013|0 ||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.2405 037164,0.2131243198,-0.0000056276|C,0.074616443,0.213105184,0.00000058 04|H,-1.8077658501,1.1246854324,-0.0000266403|H,-1.807792377,-0.698420 2851,0.0000100956|H,0.6418785769,-0.6984559287,0.0000218713|H,0.641905 1036,1.1246497888,-0.0000152793||Version=EM64W-G09RevD.01|State=1-A|HF =-77.6009881|RMSD=2.667e-009|RMSF=9.321e-005|Dipole=0.,0.,0.|Quadrupol e=0.9300895,0.7610346,-1.6911242,-0.0000025,0.0000124,-0.0000497|PG=C0 1 [X(C2H4)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:27:16 2013.