Entering Link 1 = C:\G09W\l1.exe PID= 4128. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\TS_Optimisation\Reactanta_Opt_631G.c hk ---------------------------------------------- # opt=calcall b3lyp/6-31g(d) geom=connectivity ---------------------------------------------- 1/10=4,14=-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=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; ------------- Reactanta_Opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.183 -0.10664 -0.25696 H 1.52796 -0.22666 -1.09447 H 2.70396 -0.9526 0.14033 C 2.3528 1.11683 0.30059 H 1.83184 1.96279 -0.09671 C 3.29557 1.28958 1.50597 C 4.1071 0.27176 1.88282 H 3.30986 2.21323 2.04594 H 4.76214 0.39178 2.72033 H 4.09281 -0.6519 1.34286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,10) 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(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 10.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -169.9999 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -169.9999 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 10.0002 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182998 -0.106638 -0.256963 2 1 0 1.527965 -0.226665 -1.094474 3 1 0 2.703963 -0.952600 0.140332 4 6 0 2.352805 1.116829 0.300587 5 1 0 1.831841 1.962792 -0.096709 6 6 0 3.295568 1.289579 1.505973 7 6 0 4.107101 0.271755 1.882823 8 1 0 3.309856 2.213230 2.045940 9 1 0 4.762138 0.391783 2.720331 10 1 0 4.092811 -0.651896 1.342857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 C 2.902419 3.970474 2.550317 2.509019 3.457594 8 H 3.457594 4.357800 3.744453 2.272510 2.614994 9 H 3.970474 5.039354 3.563684 3.490808 4.357800 10 H 2.550317 3.563684 1.861556 2.691159 3.744453 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425200 0.000000 10 H 2.105120 1.070000 3.052261 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.450853 -0.545613 -0.032186 2 1 0 2.519601 -0.545614 0.019547 3 1 0 0.920383 -1.468734 -0.138720 4 6 0 0.769100 0.623558 0.037226 5 1 0 1.299569 1.546679 0.143760 6 6 0 -0.769100 0.623558 -0.037226 7 6 0 -1.450852 -0.545613 0.032185 8 1 0 -1.299570 1.546679 -0.143760 9 1 0 -2.519601 -0.545613 -0.019543 10 1 0 -0.920383 -1.468734 0.138719 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1654106 6.1063531 4.6426977 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7548848332 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=4464842. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.976711293 A.U. after 12 cycles Convg = 0.2694D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277458. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 6.34D+01 6.71D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 6.84D+00 7.28D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 6.30D-02 8.05D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 6.79D-05 2.44D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.48D-08 4.12D-05. 10 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.64D-11 8.87D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 8.26D-15 1.74D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 39.52 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19560 -10.19540 -10.17891 -10.17891 -0.79337 Alpha occ. eigenvalues -- -0.71985 -0.61211 -0.53187 -0.49372 -0.43077 Alpha occ. eigenvalues -- -0.41389 -0.36811 -0.34949 -0.30844 -0.22490 Alpha virt. eigenvalues -- -0.02749 0.07984 0.11556 0.11852 0.15922 Alpha virt. eigenvalues -- 0.18068 0.21153 0.22075 0.29326 0.33091 Alpha virt. eigenvalues -- 0.42232 0.46966 0.53349 0.56093 0.57243 Alpha virt. eigenvalues -- 0.60036 0.62047 0.63806 0.67113 0.67872 Alpha virt. eigenvalues -- 0.68535 0.85219 0.85530 0.89300 0.91639 Alpha virt. eigenvalues -- 0.92418 0.97089 0.99641 1.05412 1.06621 Alpha virt. eigenvalues -- 1.16511 1.25888 1.34437 1.45129 1.48402 Alpha virt. eigenvalues -- 1.50522 1.65131 1.74751 1.74935 1.89799 Alpha virt. eigenvalues -- 1.96974 2.01562 2.13513 2.14977 2.21008 Alpha virt. eigenvalues -- 2.24691 2.29678 2.46190 2.51551 2.55735 Alpha virt. eigenvalues -- 2.63359 2.82899 2.95802 4.05920 4.14702 Alpha virt. eigenvalues -- 4.20569 4.44180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039916 0.368386 0.365371 0.657832 -0.053859 -0.035523 2 H 0.368386 0.556375 -0.039631 -0.026679 -0.006812 0.004436 3 H 0.365371 -0.039631 0.563955 -0.032446 0.006129 -0.016579 4 C 0.657832 -0.026679 -0.032446 4.798778 0.365974 0.418977 5 H -0.053859 -0.006812 0.006129 0.365974 0.595547 -0.042176 6 C -0.035523 0.004436 -0.016579 0.418977 -0.042176 4.798778 7 C -0.024681 0.000334 0.005074 -0.035523 0.004895 0.657832 8 H 0.004895 -0.000134 0.000026 -0.042176 -0.003254 0.365974 9 H 0.000334 -0.000004 -0.000107 0.004436 -0.000134 -0.026679 10 H 0.005074 -0.000107 0.005364 -0.016579 0.000026 -0.032446 7 8 9 10 1 C -0.024681 0.004895 0.000334 0.005074 2 H 0.000334 -0.000134 -0.000004 -0.000107 3 H 0.005074 0.000026 -0.000107 0.005364 4 C -0.035523 -0.042176 0.004436 -0.016579 5 H 0.004895 -0.003254 -0.000134 0.000026 6 C 0.657832 0.365974 -0.026679 -0.032446 7 C 5.039916 -0.053859 0.368386 0.365371 8 H -0.053859 0.595547 -0.006812 0.006129 9 H 0.368386 -0.006812 0.556375 -0.039631 10 H 0.365371 0.006129 -0.039631 0.563955 Mulliken atomic charges: 1 1 C -0.327745 2 H 0.143835 3 H 0.142843 4 C -0.092596 5 H 0.133663 6 C -0.092596 7 C -0.327745 8 H 0.133663 9 H 0.143835 10 H 0.142843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041066 4 C 0.041066 6 C 0.041066 7 C -0.041066 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.143640 2 H 0.036250 3 H 0.039110 4 C 0.057667 5 H 0.010613 6 C 0.057667 7 C -0.143640 8 H 0.010613 9 H 0.036250 10 H 0.039110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068280 2 H 0.000000 3 H 0.000000 4 C 0.068280 5 H 0.000000 6 C 0.068279 7 C -0.068280 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 297.7910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1426 Z= 0.0000 Tot= 0.1426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8025 YY= -22.4014 ZZ= -27.9073 XY= 0.0000 XZ= 0.3005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5679 YY= 1.9690 ZZ= -3.5369 XY= 0.0000 XZ= 0.3005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9879 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6543 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1804 YYZ= 0.0000 XYZ= 0.5288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.6366 YYYY= -102.2922 ZZZZ= -29.5812 XXXY= 0.0000 XXXZ= 1.6761 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.2450 ZZZY= 0.0000 XXYY= -60.6964 XXZZ= -54.9579 YYZZ= -23.9995 XXYZ= 0.0000 YYXZ= 0.4301 ZZXY= 0.0000 N-N= 1.047548848332D+02 E-N=-5.699454471972D+02 KE= 1.543691032148D+02 Exact polarizability: 56.659 0.000 46.012 0.220 0.000 15.898 Approx polarizability: 79.784 0.000 76.326 -0.500 0.000 22.200 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 -0.002315937 0.034974868 0.008182201 2 1 -0.005429570 -0.005016496 -0.009288579 3 1 -0.000416663 -0.011608410 -0.001087469 4 6 0.025126826 -0.027933477 0.024524472 5 1 -0.004832519 0.011391234 -0.001667323 6 6 -0.007686706 -0.032978224 -0.029435261 7 6 -0.016779854 0.031719402 -0.002805218 8 1 -0.001817448 0.011834699 0.003539807 9 1 0.007644726 -0.002720537 0.008664896 10 1 0.006507144 -0.009663060 -0.000627526 ------------------------------------------------------------------- Cartesian Forces: Max 0.034974868 RMS 0.015793599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030985727 RMS 0.012151883 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01017 0.02382 0.02695 0.02754 0.02964 Eigenvalues --- 0.04130 0.04257 0.10182 0.10352 0.10760 Eigenvalues --- 0.11123 0.13170 0.14154 0.18698 0.19981 Eigenvalues --- 0.38421 0.39754 0.39835 0.39912 0.40047 Eigenvalues --- 0.40075 0.50119 0.57376 0.60014 RFO step: Lambda=-1.66191003D-02 EMin=-1.01698539D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16414563 RMS(Int)= 0.05678600 Iteration 2 RMS(Cart)= 0.09429213 RMS(Int)= 0.00373816 Iteration 3 RMS(Cart)= 0.00526976 RMS(Int)= 0.00028253 Iteration 4 RMS(Cart)= 0.00001135 RMS(Int)= 0.00028246 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01116 0.00000 0.02757 0.02757 2.04958 R2 2.02201 0.00857 0.00000 0.03233 0.03233 2.05434 R3 2.56096 -0.01464 0.00000 -0.02724 -0.02724 2.53372 R4 2.02201 0.01198 0.00000 0.03296 0.03296 2.05497 R5 2.91018 -0.02380 0.00000 -0.15470 -0.15470 2.75548 R6 2.56096 -0.01464 0.00000 -0.02724 -0.02724 2.53372 R7 2.02201 0.01198 0.00000 0.03296 0.03296 2.05497 R8 2.02201 0.01116 0.00000 0.02757 0.02757 2.04958 R9 2.02201 0.00857 0.00000 0.03233 0.03233 2.05434 A1 2.09440 -0.00790 0.00000 -0.04543 -0.04565 2.04875 A2 2.09440 0.00017 0.00000 0.03058 0.03036 2.12475 A3 2.09440 0.00773 0.00000 0.01486 0.01464 2.10903 A4 2.09440 -0.01199 0.00000 -0.01364 -0.01407 2.08032 A5 2.09440 0.03099 0.00000 0.06708 0.06667 2.16107 A6 2.09440 -0.01900 0.00000 -0.05344 -0.05383 2.04056 A7 2.09440 0.03099 0.00000 0.06708 0.06667 2.16107 A8 2.09440 -0.01900 0.00000 -0.05344 -0.05383 2.04056 A9 2.09440 -0.01199 0.00000 -0.01364 -0.01407 2.08032 A10 2.09440 0.00017 0.00000 0.03058 0.03036 2.12475 A11 2.09440 0.00773 0.00000 0.01486 0.01464 2.10903 A12 2.09440 -0.00790 0.00000 -0.04543 -0.04565 2.04875 D1 0.00000 0.00107 0.00000 0.08613 0.08642 0.08642 D2 -3.14159 0.00021 0.00000 0.03167 0.03139 -3.11020 D3 -3.14159 0.00192 0.00000 0.12603 0.12630 -3.01529 D4 0.00000 0.00107 0.00000 0.07156 0.07128 0.07128 D5 0.17453 0.00223 0.00000 0.41231 0.41172 0.58625 D6 -2.96706 0.00137 0.00000 0.35785 0.35785 -2.60921 D7 -2.96706 0.00137 0.00000 0.35785 0.35785 -2.60921 D8 0.17454 0.00051 0.00000 0.30338 0.30397 0.47851 D9 3.14159 0.00021 0.00000 0.03167 0.03139 -3.11020 D10 0.00000 0.00107 0.00000 0.07156 0.07128 0.07128 D11 0.00000 0.00107 0.00000 0.08614 0.08642 0.08642 D12 3.14159 0.00192 0.00000 0.12603 0.12631 -3.01529 Item Value Threshold Converged? Maximum Force 0.030986 0.000450 NO RMS Force 0.012152 0.000300 NO Maximum Displacement 0.752254 0.001800 NO RMS Displacement 0.251164 0.001200 NO Predicted change in Energy=-1.191979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073807 -0.107449 -0.234680 2 1 0 1.502943 -0.166349 -1.154998 3 1 0 2.305887 -1.041690 0.270435 4 6 0 2.444407 1.068824 0.291386 5 1 0 2.097719 1.989702 -0.171567 6 6 0 3.243409 1.199824 1.504066 7 6 0 4.199327 0.331822 1.865317 8 1 0 3.073045 2.084800 2.112613 9 1 0 4.754224 0.446490 2.790130 10 1 0 4.472277 -0.497805 1.217994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084591 0.000000 3 H 1.087110 1.855478 0.000000 4 C 1.340787 2.122271 2.115159 0.000000 5 H 2.098237 2.443246 3.070511 1.087444 0.000000 6 C 2.469853 3.459230 2.724919 1.458135 2.178132 7 C 3.020064 4.079333 2.831131 2.469853 3.363661 8 H 3.363662 4.267338 3.709056 2.178132 2.485514 9 H 4.079334 5.148828 3.815481 3.459230 4.267337 10 H 2.831130 3.815481 2.426299 2.724919 3.709056 6 7 8 9 10 6 C 0.000000 7 C 1.340787 0.000000 8 H 1.087444 2.098237 0.000000 9 H 2.122271 1.084591 2.443246 0.000000 10 H 2.115159 1.087110 3.070511 1.855478 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.507685 -0.501052 -0.084152 2 1 0 2.571330 -0.471961 0.125971 3 1 0 1.105186 -1.421175 -0.500297 4 6 0 0.719867 0.565346 0.115461 5 1 0 1.169524 1.507372 0.420306 6 6 0 -0.719867 0.565346 -0.115462 7 6 0 -1.507685 -0.501052 0.084152 8 1 0 -1.169525 1.507372 -0.420306 9 1 0 -2.571330 -0.471961 -0.125969 10 1 0 -1.105185 -1.421176 0.500296 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9141397 5.8142907 4.6653488 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.2340209623 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=4464842. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985836803 A.U. after 13 cycles Convg = 0.3586D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277458. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 6.94D+01 7.18D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.25D+00 6.56D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.60D-02 5.91D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.36D-05 1.60D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.08D-08 3.88D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.47D-11 7.74D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 7.64D-15 1.65D-08. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 40.89 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 -0.001339870 0.002081209 0.000703199 2 1 -0.000869485 -0.000446608 -0.000688150 3 1 0.000693847 -0.000526054 -0.001960400 4 6 -0.005452542 -0.003985748 -0.002656541 5 1 0.000973050 0.001693677 -0.002008712 6 6 0.006840728 -0.000862789 0.002265671 7 6 0.000013371 0.002551964 -0.000329692 8 1 -0.001632290 0.000608867 0.002194322 9 1 0.001002613 -0.000018550 0.000650684 10 1 -0.000229422 -0.001095968 0.001829618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840728 RMS 0.002208698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008887177 RMS 0.002511181 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -9.13D-03 DEPred=-1.19D-02 R= 7.66D-01 SS= 1.41D+00 RLast= 7.94D-01 DXNew= 5.0454D-01 2.3806D+00 Trust test= 7.66D-01 RLast= 7.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.02478 0.02533 0.03028 0.03082 Eigenvalues --- 0.03980 0.04068 0.10669 0.10864 0.11182 Eigenvalues --- 0.11428 0.13590 0.13629 0.18027 0.19296 Eigenvalues --- 0.35656 0.35873 0.36106 0.36268 0.36844 Eigenvalues --- 0.36861 0.37735 0.61497 0.62606 RFO step: Lambda=-1.29935157D-03 EMin= 4.92717097D-03 Quintic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.05929364 RMS(Int)= 0.00173654 Iteration 2 RMS(Cart)= 0.00211577 RMS(Int)= 0.00007017 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00007014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 0.00107 -0.00049 0.00342 0.00293 2.05251 R2 2.05434 -0.00031 -0.00058 0.00083 0.00025 2.05459 R3 2.53372 0.00021 0.00049 -0.00399 -0.00350 2.53022 R4 2.05497 0.00198 -0.00059 0.00651 0.00591 2.06089 R5 2.75548 0.00889 0.00277 0.01959 0.02236 2.77784 R6 2.53372 0.00021 0.00049 -0.00399 -0.00350 2.53022 R7 2.05497 0.00198 -0.00059 0.00651 0.00591 2.06089 R8 2.04958 0.00107 -0.00049 0.00342 0.00293 2.05251 R9 2.05434 -0.00031 -0.00058 0.00083 0.00025 2.05459 A1 2.04875 -0.00122 0.00082 -0.01230 -0.01157 2.03717 A2 2.12475 -0.00039 -0.00054 -0.00370 -0.00434 2.12041 A3 2.10903 0.00165 -0.00026 0.01684 0.01649 2.12552 A4 2.08032 -0.00289 0.00025 -0.01126 -0.01113 2.06919 A5 2.16107 0.00576 -0.00119 0.03495 0.03363 2.19470 A6 2.04056 -0.00283 0.00096 -0.02237 -0.02153 2.01903 A7 2.16107 0.00576 -0.00119 0.03495 0.03364 2.19470 A8 2.04056 -0.00283 0.00096 -0.02237 -0.02153 2.01903 A9 2.08032 -0.00289 0.00025 -0.01126 -0.01113 2.06919 A10 2.12475 -0.00039 -0.00054 -0.00370 -0.00434 2.12041 A11 2.10903 0.00165 -0.00026 0.01684 0.01649 2.12552 A12 2.04875 -0.00122 0.00082 -0.01230 -0.01157 2.03717 D1 0.08642 -0.00068 -0.00155 -0.03842 -0.04001 0.04641 D2 -3.11020 0.00008 -0.00056 -0.00979 -0.01031 -3.12051 D3 -3.01529 -0.00181 -0.00226 -0.06356 -0.06586 -3.08115 D4 0.07128 -0.00105 -0.00128 -0.03493 -0.03616 0.03512 D5 0.58625 -0.00049 -0.00738 -0.04052 -0.04781 0.53844 D6 -2.60921 0.00024 -0.00641 -0.01222 -0.01863 -2.62784 D7 -2.60921 0.00024 -0.00641 -0.01222 -0.01863 -2.62784 D8 0.47851 0.00098 -0.00545 0.01608 0.01056 0.48907 D9 -3.11020 0.00008 -0.00056 -0.00979 -0.01031 -3.12051 D10 0.07128 -0.00105 -0.00128 -0.03493 -0.03616 0.03512 D11 0.08642 -0.00068 -0.00155 -0.03842 -0.04001 0.04641 D12 -3.01529 -0.00181 -0.00226 -0.06355 -0.06586 -3.08115 Item Value Threshold Converged? Maximum Force 0.008887 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.179339 0.001800 NO RMS Displacement 0.059876 0.001200 NO Predicted change in Energy=-6.394427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049856 -0.107622 -0.259953 2 1 0 1.446540 -0.132036 -1.162789 3 1 0 2.317138 -1.067316 0.175533 4 6 0 2.430701 1.049526 0.295664 5 1 0 2.085447 1.981725 -0.152841 6 6 0 3.265023 1.191508 1.497562 7 6 0 4.220833 0.340534 1.891278 8 1 0 3.086871 2.087350 2.093449 9 1 0 4.784409 0.503743 2.805305 10 1 0 4.480228 -0.539242 1.307489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086140 0.000000 3 H 1.087245 1.850350 0.000000 4 C 1.338934 2.119374 2.123287 0.000000 5 H 2.092393 2.428206 3.075412 1.090574 0.000000 6 C 2.500645 3.483693 2.783619 1.469969 2.177078 7 C 3.088977 4.152993 2.924018 2.500645 3.381095 8 H 3.381095 4.268425 3.771314 2.177078 2.461671 9 H 4.152993 5.224113 3.933364 3.483693 4.268425 10 H 2.924018 3.933364 2.497828 2.783619 3.771314 6 7 8 9 10 6 C 0.000000 7 C 1.338934 0.000000 8 H 1.090574 2.092393 0.000000 9 H 2.119374 1.086140 2.428206 0.000000 10 H 2.123287 1.087245 3.075412 1.850350 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.542606 -0.493281 -0.076238 2 1 0 2.609589 -0.420879 0.113513 3 1 0 1.172834 -1.452842 -0.429241 4 6 0 0.727909 0.554258 0.101738 5 1 0 1.163054 1.507857 0.402818 6 6 0 -0.727909 0.554258 -0.101738 7 6 0 -1.542606 -0.493281 0.076238 8 1 0 -1.163054 1.507857 -0.402818 9 1 0 -2.609589 -0.420879 -0.113513 10 1 0 -1.172834 -1.452842 0.429241 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4994388 5.6050093 4.5344308 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6284588905 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=4464842. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986488526 A.U. after 11 cycles Convg = 0.2789D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277458. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 7.08D+01 7.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.26D+00 6.56D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.08D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.62D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.34D-08 3.61D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.78D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.16D-15 1.59D-08. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 41.10 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 -0.000092487 -0.000210871 -0.000094155 2 1 -0.000006403 0.000013250 -0.000035102 3 1 0.000009292 0.000005853 -0.000056877 4 6 -0.000101152 0.000141115 0.000085340 5 1 0.000026319 0.000012423 -0.000008979 6 6 0.000008057 0.000184030 -0.000059126 7 6 0.000193486 -0.000141878 0.000065714 8 1 -0.000028508 -0.000004773 0.000009596 9 1 -0.000000045 0.000009263 0.000036919 10 1 -0.000008558 -0.000008412 0.000056672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210871 RMS 0.000083684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269439 RMS 0.000098534 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -6.52D-04 DEPred=-6.39D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5194D-01 Trust test= 1.02D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.02394 0.02397 0.03014 0.03072 Eigenvalues --- 0.03936 0.04000 0.10667 0.10911 0.11309 Eigenvalues --- 0.11316 0.13380 0.13667 0.17376 0.17427 Eigenvalues --- 0.34390 0.35209 0.35392 0.36162 0.36381 Eigenvalues --- 0.36556 0.36656 0.61727 0.63031 RFO step: Lambda=-1.32827992D-06 EMin= 3.47644669D-03 Quintic linear search produced a step of 0.02930. Iteration 1 RMS(Cart)= 0.00548379 RMS(Int)= 0.00001456 Iteration 2 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05251 0.00003 0.00009 -0.00003 0.00006 2.05257 R2 2.05459 -0.00002 0.00001 -0.00006 -0.00006 2.05454 R3 2.53022 0.00027 -0.00010 0.00053 0.00043 2.53065 R4 2.06089 0.00001 0.00017 -0.00019 -0.00002 2.06087 R5 2.77784 0.00018 0.00066 -0.00034 0.00031 2.77815 R6 2.53022 0.00027 -0.00010 0.00053 0.00043 2.53065 R7 2.06089 0.00001 0.00017 -0.00019 -0.00002 2.06087 R8 2.05251 0.00003 0.00009 -0.00003 0.00006 2.05257 R9 2.05459 -0.00002 0.00001 -0.00006 -0.00006 2.05454 A1 2.03717 -0.00001 -0.00034 0.00014 -0.00020 2.03698 A2 2.12041 -0.00004 -0.00013 -0.00042 -0.00055 2.11986 A3 2.12552 0.00005 0.00048 0.00028 0.00076 2.12628 A4 2.06919 -0.00009 -0.00033 -0.00035 -0.00068 2.06852 A5 2.19470 0.00020 0.00099 0.00077 0.00176 2.19646 A6 2.01903 -0.00011 -0.00063 -0.00042 -0.00105 2.01798 A7 2.19470 0.00020 0.00099 0.00077 0.00176 2.19646 A8 2.01903 -0.00011 -0.00063 -0.00042 -0.00105 2.01798 A9 2.06919 -0.00009 -0.00033 -0.00035 -0.00068 2.06852 A10 2.12041 -0.00004 -0.00013 -0.00042 -0.00055 2.11986 A11 2.12552 0.00005 0.00048 0.00028 0.00076 2.12628 A12 2.03717 -0.00001 -0.00034 0.00014 -0.00020 2.03698 D1 0.04641 -0.00001 -0.00117 0.00019 -0.00098 0.04542 D2 -3.12051 0.00002 -0.00030 0.00046 0.00015 -3.12036 D3 -3.08115 -0.00005 -0.00193 0.00006 -0.00187 -3.08302 D4 0.03512 -0.00002 -0.00106 0.00032 -0.00073 0.03438 D5 0.53844 -0.00005 -0.00140 -0.00843 -0.00983 0.52861 D6 -2.62784 -0.00002 -0.00055 -0.00817 -0.00872 -2.63656 D7 -2.62784 -0.00002 -0.00055 -0.00817 -0.00872 -2.63656 D8 0.48907 0.00001 0.00031 -0.00791 -0.00760 0.48146 D9 -3.12051 0.00002 -0.00030 0.00046 0.00015 -3.12036 D10 0.03512 -0.00002 -0.00106 0.00032 -0.00073 0.03438 D11 0.04641 -0.00001 -0.00117 0.00019 -0.00098 0.04542 D12 -3.08115 -0.00005 -0.00193 0.00006 -0.00187 -3.08302 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.013305 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-1.175946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050208 -0.107752 -0.261819 2 1 0 1.444258 -0.130377 -1.162975 3 1 0 2.322090 -1.068455 0.168492 4 6 0 2.429123 1.048875 0.296740 5 1 0 2.079992 1.981140 -0.148592 6 6 0 3.266660 1.191953 1.496470 7 6 0 4.220681 0.339963 1.893088 8 1 0 3.091632 2.090360 2.089395 9 1 0 4.785482 0.506306 2.805831 10 1 0 4.476919 -0.543844 1.314067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086172 0.000000 3 H 1.087215 1.850239 0.000000 4 C 1.339160 2.119283 2.123909 0.000000 5 H 2.092171 2.427269 3.075579 1.090565 0.000000 6 C 2.502113 3.484587 2.786607 1.470133 2.176517 7 C 3.091121 4.155631 2.926178 2.502113 3.382968 8 H 3.382968 4.268891 3.776265 2.176517 2.458441 9 H 4.155631 5.226907 3.937477 3.484587 4.268891 10 H 2.926178 3.937477 2.496166 2.786607 3.776265 6 7 8 9 10 6 C 0.000000 7 C 1.339160 0.000000 8 H 1.090565 2.092171 0.000000 9 H 2.119283 1.086172 2.427269 0.000000 10 H 2.123909 1.087215 3.075579 1.850239 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C4H6)] New FWG=C02 [X(C4H6)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249947 1.525216 -0.493489 2 1 0 0.656389 2.529683 -0.418518 3 1 0 -0.166158 1.236973 -1.455679 4 6 0 0.249947 0.691267 0.554308 5 1 0 0.630772 1.055040 1.509281 6 6 0 -0.249947 -0.691267 0.554308 7 6 0 -0.249947 -1.525216 -0.493489 8 1 0 -0.630772 -1.055040 1.509281 9 1 0 -0.656389 -2.529683 -0.418518 10 1 0 0.166158 -1.236973 -1.455679 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5105181 5.5997358 4.5282452 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6026916720 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=4464942. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -155.986483154 A.U. after 15 cycles Convg = 0.3444D-10 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.00D+01 7.30D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 1.10D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.49D-01 1.08D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.78D-03 8.80D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 4.57D-06 4.01D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 5.35D-09 1.24D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.54D-12 4.40D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 5.88D-15 1.48D-08. Inverted reduced A of dimension 108 with in-core refinement. Isotropic polarizability for W= 0.000000 41.12 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 -0.000019192 0.000001545 -0.000007479 2 1 -0.000000248 -0.000000448 -0.000004112 3 1 0.000055272 -0.000001568 0.000045766 4 6 -0.000042922 -0.000011146 -0.000023237 5 1 -0.000003510 0.000007885 -0.000002296 6 6 0.000043306 0.000009805 0.000023129 7 6 0.000015806 0.000010283 0.000008432 8 1 -0.000001070 0.000008110 0.000003585 9 1 0.000000621 -0.000000853 0.000004007 10 1 -0.000048063 -0.000023612 -0.000047796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055272 RMS 0.000023355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138429 RMS 0.000050840 Search for a local minimum. Step number 4 out of a maximum of 43 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= 5.37D-06 DEPred=-1.18D-06 R=-4.57D+00 Trust test=-4.57D+00 RLast= 1.81D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00337 0.02388 0.02395 0.03019 0.03073 Eigenvalues --- 0.03937 0.03993 0.10649 0.10900 0.11309 Eigenvalues --- 0.11314 0.13307 0.13676 0.17218 0.17335 Eigenvalues --- 0.34348 0.35202 0.35380 0.36164 0.36368 Eigenvalues --- 0.36551 0.36655 0.61618 0.62922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.30540431D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74938 0.25062 Iteration 1 RMS(Cart)= 0.00201015 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05257 0.00000 -0.00002 0.00000 -0.00001 2.05256 R2 2.05454 0.00003 0.00001 0.00004 0.00006 2.05460 R3 2.53065 -0.00003 -0.00011 0.00012 0.00001 2.53066 R4 2.06087 0.00001 0.00000 -0.00002 -0.00001 2.06085 R5 2.77815 0.00000 -0.00008 0.00021 0.00013 2.77828 R6 2.53065 -0.00003 -0.00011 0.00012 0.00001 2.53066 R7 2.06087 0.00001 0.00000 -0.00002 -0.00001 2.06085 R8 2.05257 0.00000 -0.00002 0.00000 -0.00001 2.05256 R9 2.05454 0.00003 0.00001 0.00004 0.00006 2.05460 A1 2.03698 0.00004 0.00005 0.00015 0.00020 2.03718 A2 2.11986 0.00004 0.00014 0.00007 0.00021 2.12007 A3 2.12628 -0.00008 -0.00019 -0.00022 -0.00041 2.12587 A4 2.06852 0.00007 0.00017 0.00005 0.00022 2.06873 A5 2.19646 -0.00014 -0.00044 0.00005 -0.00039 2.19607 A6 2.01798 0.00007 0.00026 -0.00009 0.00018 2.01816 A7 2.19646 -0.00014 -0.00044 0.00005 -0.00039 2.19607 A8 2.01798 0.00007 0.00026 -0.00009 0.00018 2.01816 A9 2.06852 0.00007 0.00017 0.00005 0.00022 2.06873 A10 2.11986 0.00004 0.00014 0.00007 0.00021 2.12007 A11 2.12628 -0.00008 -0.00019 -0.00022 -0.00041 2.12587 A12 2.03698 0.00004 0.00005 0.00015 0.00020 2.03718 D1 0.04542 0.00000 0.00025 -0.00025 0.00000 0.04542 D2 -3.12036 0.00002 -0.00004 0.00045 0.00041 -3.11995 D3 -3.08302 -0.00003 0.00047 -0.00095 -0.00048 -3.08350 D4 0.03438 -0.00001 0.00018 -0.00025 -0.00007 0.03432 D5 0.52861 -0.00004 0.00246 -0.00599 -0.00353 0.52508 D6 -2.63656 -0.00002 0.00218 -0.00531 -0.00312 -2.63968 D7 -2.63656 -0.00002 0.00218 -0.00531 -0.00312 -2.63968 D8 0.48146 0.00000 0.00191 -0.00463 -0.00272 0.47874 D9 -3.12036 0.00002 -0.00004 0.00045 0.00041 -3.11995 D10 0.03438 -0.00001 0.00018 -0.00025 -0.00007 0.03432 D11 0.04542 0.00000 0.00025 -0.00025 0.00000 0.04542 D12 -3.08302 -0.00003 0.00047 -0.00095 -0.00048 -3.08350 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006069 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-3.816274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051140 -0.107682 -0.261771 2 1 0 1.444798 -0.131124 -1.162635 3 1 0 2.325302 -1.067951 0.168139 4 6 0 2.428540 1.049319 0.297051 5 1 0 2.077879 1.981331 -0.147591 6 6 0 3.266908 1.192677 1.496253 7 6 0 4.219851 0.339538 1.893011 8 1 0 3.093284 2.091779 2.088524 9 1 0 4.785402 0.505446 2.805361 10 1 0 4.473941 -0.545164 1.314354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086166 0.000000 3 H 1.087246 1.850376 0.000000 4 C 1.339165 2.119405 2.123701 0.000000 5 H 2.092302 2.427668 3.075552 1.090557 0.000000 6 C 2.501934 3.484569 2.785847 1.470203 2.176691 7 C 3.089725 4.154445 2.923273 2.501934 3.383427 8 H 3.383427 4.269524 3.776449 2.176691 2.458344 9 H 4.154445 5.225883 3.934795 3.484569 4.269524 10 H 2.923273 3.934795 2.490736 2.785847 3.776449 6 7 8 9 10 6 C 0.000000 7 C 1.339165 0.000000 8 H 1.090557 2.092302 0.000000 9 H 2.119405 1.086166 2.427668 0.000000 10 H 2.123701 1.087246 3.075552 1.850376 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248696 1.524713 -0.493815 2 1 0 0.653373 2.529934 -0.419498 3 1 0 -0.165440 1.234330 -1.456246 4 6 0 0.248696 0.691755 0.554776 5 1 0 0.627671 1.056831 1.509979 6 6 0 -0.248696 -0.691755 0.554776 7 6 0 -0.248696 -1.524713 -0.493815 8 1 0 -0.627671 -1.056831 1.509979 9 1 0 -0.653373 -2.529934 -0.419498 10 1 0 0.165440 -1.234330 -1.456246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4947602 5.6040713 4.5293937 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6089296444 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=4464942. SCF Done: E(RB3LYP) = -155.986483718 A.U. after 7 cycles Convg = 0.5173D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.00D+01 7.31D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 1.10D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.49D-01 1.08D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.78D-03 8.80D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 4.57D-06 4.02D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 5.35D-09 1.25D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.52D-12 4.40D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 5.87D-15 1.49D-08. Inverted reduced A of dimension 108 with in-core refinement. Isotropic polarizability for W= 0.000000 41.11 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 -0.000006984 0.000001175 0.000001706 2 1 -0.000004880 -0.000001808 0.000003697 3 1 0.000013126 -0.000000900 0.000014002 4 6 -0.000011778 -0.000004597 -0.000003986 5 1 -0.000002806 0.000001039 0.000000418 6 6 0.000012592 0.000001756 0.000003757 7 6 0.000005242 0.000004911 -0.000001215 8 1 0.000001819 0.000002408 -0.000000140 9 1 0.000004939 0.000001601 -0.000003713 10 1 -0.000011269 -0.000005585 -0.000014525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014525 RMS 0.000006572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035448 RMS 0.000013070 Search for a local minimum. Step number 5 out of a maximum of 43 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= -5.64D-07 DEPred=-3.82D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.41D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00334 0.02388 0.02398 0.03019 0.03071 Eigenvalues --- 0.03938 0.03994 0.10649 0.10903 0.11306 Eigenvalues --- 0.11312 0.13334 0.13675 0.17289 0.17346 Eigenvalues --- 0.34359 0.35205 0.35379 0.36160 0.36372 Eigenvalues --- 0.36551 0.36656 0.61617 0.62921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.49612908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33231 -0.33552 0.00322 Iteration 1 RMS(Cart)= 0.00065572 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.78D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R2 2.05460 0.00001 0.00002 0.00000 0.00002 2.05462 R3 2.53066 -0.00001 0.00000 0.00000 0.00000 2.53065 R4 2.06085 0.00000 0.00000 0.00000 -0.00001 2.06085 R5 2.77828 0.00000 0.00004 -0.00001 0.00004 2.77832 R6 2.53066 -0.00001 0.00000 0.00000 0.00000 2.53065 R7 2.06085 0.00000 0.00000 0.00000 -0.00001 2.06085 R8 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05460 0.00001 0.00002 0.00000 0.00002 2.05462 A1 2.03718 0.00001 0.00007 0.00000 0.00007 2.03725 A2 2.12007 0.00001 0.00007 0.00000 0.00007 2.12014 A3 2.12587 -0.00002 -0.00014 0.00000 -0.00014 2.12573 A4 2.06873 0.00002 0.00007 0.00000 0.00008 2.06881 A5 2.19607 -0.00004 -0.00013 0.00000 -0.00013 2.19594 A6 2.01816 0.00002 0.00006 0.00000 0.00006 2.01822 A7 2.19607 -0.00004 -0.00013 0.00000 -0.00013 2.19594 A8 2.01816 0.00002 0.00006 0.00000 0.00006 2.01822 A9 2.06873 0.00002 0.00007 0.00000 0.00008 2.06881 A10 2.12007 0.00001 0.00007 0.00000 0.00007 2.12014 A11 2.12587 -0.00002 -0.00014 0.00000 -0.00014 2.12573 A12 2.03718 0.00001 0.00007 0.00000 0.00007 2.03725 D1 0.04542 0.00000 0.00000 -0.00002 -0.00002 0.04540 D2 -3.11995 0.00000 0.00014 -0.00001 0.00012 -3.11982 D3 -3.08350 -0.00001 -0.00015 -0.00003 -0.00018 -3.08368 D4 0.03432 0.00000 -0.00002 -0.00002 -0.00004 0.03428 D5 0.52508 -0.00001 -0.00114 0.00001 -0.00113 0.52395 D6 -2.63968 -0.00001 -0.00101 0.00002 -0.00099 -2.64067 D7 -2.63968 -0.00001 -0.00101 0.00002 -0.00099 -2.64067 D8 0.47874 0.00000 -0.00088 0.00003 -0.00085 0.47789 D9 -3.11995 0.00000 0.00014 -0.00001 0.00012 -3.11982 D10 0.03432 0.00000 -0.00002 -0.00002 -0.00004 0.03428 D11 0.04542 0.00000 0.00000 -0.00002 -0.00002 0.04540 D12 -3.08350 -0.00001 -0.00015 -0.00003 -0.00018 -3.08368 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-2.581018D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051448 -0.107657 -0.261748 2 1 0 1.444976 -0.131375 -1.162514 3 1 0 2.326362 -1.067778 0.168038 4 6 0 2.428353 1.049467 0.297152 5 1 0 2.077210 1.981395 -0.147276 6 6 0 3.266985 1.192914 1.496183 7 6 0 4.219575 0.339401 1.892979 8 1 0 3.093806 2.092232 2.088251 9 1 0 4.785378 0.505160 2.805197 10 1 0 4.472954 -0.545592 1.314435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086163 0.000000 3 H 1.087256 1.850422 0.000000 4 C 1.339164 2.119444 2.123629 0.000000 5 H 2.092344 2.427802 3.075542 1.090554 0.000000 6 C 2.501866 3.484555 2.785583 1.470222 2.176746 7 C 3.089253 4.154042 2.922299 2.501866 3.383565 8 H 3.383565 4.269724 3.776487 2.176746 2.458319 9 H 4.154042 5.225533 3.933892 3.484555 4.269724 10 H 2.922299 3.933892 2.488929 2.785583 3.776487 6 7 8 9 10 6 C 0.000000 7 C 1.339164 0.000000 8 H 1.090554 2.092344 0.000000 9 H 2.119444 1.086163 2.427802 0.000000 10 H 2.123629 1.087256 3.075542 1.850422 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248295 1.524539 -0.493921 2 1 0 0.652400 2.530004 -0.419825 3 1 0 -0.165198 1.233451 -1.456427 4 6 0 0.248295 0.691909 0.554930 5 1 0 0.626688 1.057401 1.510201 6 6 0 -0.248295 -0.691909 0.554930 7 6 0 -0.248295 -1.524539 -0.493921 8 1 0 -0.626688 -1.057401 1.510201 9 1 0 -0.652400 -2.530004 -0.419825 10 1 0 0.165198 -1.233451 -1.456427 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4895977 5.6055378 4.5298059 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6112146682 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 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) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=4464942. SCF Done: E(RB3LYP) = -155.986483802 A.U. after 6 cycles Convg = 0.6306D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.00D+01 7.31D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 1.10D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.50D-01 1.08D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.78D-03 8.80D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 4.57D-06 4.03D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 5.35D-09 1.25D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.51D-12 4.41D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 5.87D-15 1.49D-08. Inverted reduced A of dimension 108 with in-core refinement. Isotropic polarizability for W= 0.000000 41.11 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 -0.000003393 -0.000001167 0.000003636 2 1 -0.000006231 -0.000002230 0.000005580 3 1 -0.000001622 -0.000000781 0.000003701 4 6 -0.000002044 -0.000000812 0.000001293 5 1 -0.000003534 -0.000001106 0.000001646 6 6 0.000002108 0.000000587 -0.000001311 7 6 0.000003341 0.000001347 -0.000003621 8 1 0.000003513 0.000001177 -0.000001640 9 1 0.000006229 0.000002237 -0.000005580 10 1 0.000001632 0.000000747 -0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000003065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000162 RMS 0.000000086 Search for a local minimum. Step number 6 out of a maximum of 43 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= -8.39D-08 DEPred=-2.58D-08 R= 3.25D+00 Trust test= 3.25D+00 RLast= 2.05D-03 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00333 0.02389 0.02399 0.03019 0.03070 Eigenvalues --- 0.03938 0.03995 0.10648 0.10904 0.11306 Eigenvalues --- 0.11311 0.13343 0.13675 0.17314 0.17350 Eigenvalues --- 0.34363 0.35206 0.35379 0.36159 0.36373 Eigenvalues --- 0.36551 0.36657 0.61617 0.62921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02057 -0.02368 0.00376 -0.00065 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.85D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R2 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R3 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R4 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R5 2.77832 0.00000 0.00000 0.00000 0.00000 2.77832 R6 2.53065 0.00000 0.00000 0.00000 0.00000 2.53065 R7 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R8 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R9 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 A1 2.03725 0.00000 0.00000 0.00000 0.00000 2.03725 A2 2.12014 0.00000 0.00000 0.00000 0.00000 2.12014 A3 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A4 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A5 2.19594 0.00000 0.00000 0.00000 0.00000 2.19594 A6 2.01822 0.00000 0.00000 0.00000 0.00000 2.01822 A7 2.19594 0.00000 0.00000 0.00000 0.00000 2.19594 A8 2.01822 0.00000 0.00000 0.00000 0.00000 2.01822 A9 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A10 2.12014 0.00000 0.00000 0.00000 0.00000 2.12014 A11 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A12 2.03725 0.00000 0.00000 0.00000 0.00000 2.03725 D1 0.04540 0.00000 0.00000 0.00000 0.00000 0.04540 D2 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D3 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D4 0.03428 0.00000 0.00000 0.00000 0.00000 0.03428 D5 0.52395 0.00000 -0.00002 0.00000 -0.00002 0.52393 D6 -2.64067 0.00000 -0.00002 0.00000 -0.00002 -2.64069 D7 -2.64067 0.00000 -0.00002 0.00000 -0.00002 -2.64069 D8 0.47789 0.00000 -0.00001 0.00000 -0.00002 0.47788 D9 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11982 D10 0.03428 0.00000 0.00000 0.00000 0.00000 0.03428 D11 0.04540 0.00000 0.00000 0.00000 0.00000 0.04540 D12 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.355532D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4702 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7257 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4753 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7954 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5339 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8181 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6353 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.8181 -DE/DX = 0.0 ! ! A8 A(4,6,8) 115.6353 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5339 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.4753 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.7954 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.7257 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 2.6012 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -178.7527 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -176.682 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.9641 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 30.0199 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -151.2995 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -151.2995 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 27.3812 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -178.7527 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 1.9641 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.6012 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051448 -0.107657 -0.261748 2 1 0 1.444976 -0.131375 -1.162514 3 1 0 2.326362 -1.067778 0.168038 4 6 0 2.428353 1.049467 0.297152 5 1 0 2.077210 1.981395 -0.147276 6 6 0 3.266985 1.192914 1.496183 7 6 0 4.219575 0.339401 1.892979 8 1 0 3.093806 2.092232 2.088251 9 1 0 4.785378 0.505160 2.805197 10 1 0 4.472954 -0.545592 1.314435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086163 0.000000 3 H 1.087256 1.850422 0.000000 4 C 1.339164 2.119444 2.123629 0.000000 5 H 2.092344 2.427802 3.075542 1.090554 0.000000 6 C 2.501866 3.484555 2.785583 1.470222 2.176746 7 C 3.089253 4.154042 2.922299 2.501866 3.383565 8 H 3.383565 4.269724 3.776487 2.176746 2.458319 9 H 4.154042 5.225533 3.933892 3.484555 4.269724 10 H 2.922299 3.933892 2.488929 2.785583 3.776487 6 7 8 9 10 6 C 0.000000 7 C 1.339164 0.000000 8 H 1.090554 2.092344 0.000000 9 H 2.119444 1.086163 2.427802 0.000000 10 H 2.123629 1.087256 3.075542 1.850422 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248295 1.524539 -0.493921 2 1 0 0.652400 2.530004 -0.419825 3 1 0 -0.165198 1.233451 -1.456427 4 6 0 0.248295 0.691909 0.554930 5 1 0 0.626688 1.057401 1.510201 6 6 0 -0.248295 -0.691909 0.554930 7 6 0 -0.248295 -1.524539 -0.493921 8 1 0 -0.626688 -1.057401 1.510201 9 1 0 -0.652400 -2.530004 -0.419825 10 1 0 0.165198 -1.233451 -1.456427 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4895977 5.6055378 4.5298059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19176 -10.18237 -10.18237 -0.79921 Alpha occ. eigenvalues -- -0.72403 -0.61593 -0.52763 -0.48637 -0.43323 Alpha occ. eigenvalues -- -0.42095 -0.36640 -0.34626 -0.30661 -0.23109 Alpha virt. eigenvalues -- -0.02289 0.07836 0.10957 0.12596 0.15059 Alpha virt. eigenvalues -- 0.17889 0.19168 0.21227 0.31470 0.33951 Alpha virt. eigenvalues -- 0.40650 0.47796 0.53655 0.53673 0.57687 Alpha virt. eigenvalues -- 0.58850 0.63451 0.65082 0.67634 0.68812 Alpha virt. eigenvalues -- 0.68901 0.83953 0.85449 0.87357 0.89351 Alpha virt. eigenvalues -- 0.93732 0.95505 0.96270 0.97139 1.08761 Alpha virt. eigenvalues -- 1.16208 1.23328 1.26376 1.50582 1.50699 Alpha virt. eigenvalues -- 1.51606 1.65533 1.75891 1.78407 1.90239 Alpha virt. eigenvalues -- 1.96173 2.00451 2.10589 2.12822 2.21927 Alpha virt. eigenvalues -- 2.25617 2.33086 2.48162 2.51963 2.58932 Alpha virt. eigenvalues -- 2.67154 2.84752 3.04567 4.08042 4.13627 Alpha virt. eigenvalues -- 4.21494 4.45707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035598 0.363256 0.367084 0.662733 -0.052285 -0.039498 2 H 0.363256 0.562527 -0.042022 -0.023060 -0.007748 0.004690 3 H 0.367084 -0.042022 0.563210 -0.033853 0.006015 -0.011266 4 C 0.662733 -0.023060 -0.033853 4.771595 0.362358 0.436700 5 H -0.052285 -0.007748 0.006015 0.362358 0.606123 -0.045717 6 C -0.039498 0.004690 -0.011266 0.436700 -0.045717 4.771595 7 C -0.017078 0.000123 0.005633 -0.039498 0.005290 0.662733 8 H 0.005290 -0.000172 0.000078 -0.045717 -0.004032 0.362358 9 H 0.000123 0.000002 -0.000118 0.004690 -0.000172 -0.023060 10 H 0.005633 -0.000118 0.002308 -0.011266 0.000078 -0.033853 7 8 9 10 1 C -0.017078 0.005290 0.000123 0.005633 2 H 0.000123 -0.000172 0.000002 -0.000118 3 H 0.005633 0.000078 -0.000118 0.002308 4 C -0.039498 -0.045717 0.004690 -0.011266 5 H 0.005290 -0.004032 -0.000172 0.000078 6 C 0.662733 0.362358 -0.023060 -0.033853 7 C 5.035598 -0.052285 0.363256 0.367084 8 H -0.052285 0.606123 -0.007748 0.006015 9 H 0.363256 -0.007748 0.562527 -0.042022 10 H 0.367084 0.006015 -0.042022 0.563210 Mulliken atomic charges: 1 1 C -0.330857 2 H 0.142521 3 H 0.142931 4 C -0.084684 5 H 0.130089 6 C -0.084684 7 C -0.330857 8 H 0.130089 9 H 0.142521 10 H 0.142931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045405 4 C 0.045405 6 C 0.045405 7 C -0.045405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106403 2 H 0.025481 3 H 0.027973 4 C 0.057915 5 H -0.004966 6 C 0.057915 7 C -0.106403 8 H -0.004966 9 H 0.025481 10 H 0.027973 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052949 2 H 0.000000 3 H 0.000000 4 C 0.052949 5 H 0.000000 6 C 0.052949 7 C -0.052949 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 306.7408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1201 Tot= 0.1201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9802 YY= -23.3910 ZZ= -22.7805 XY= 1.5211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5963 YY= 0.9929 ZZ= 1.6034 XY= 1.5211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6263 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7448 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9829 XYZ= 1.3047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.5084 YYYY= -260.2590 ZZZZ= -93.1307 XXXY= -27.5652 XXXZ= 0.0000 YYYX= -14.2861 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4574 XXZZ= -23.7308 YYZZ= -61.7032 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2096 N-N= 1.046112146682D+02 E-N=-5.696802349129D+02 KE= 1.543938890218D+02 Symmetry A KE= 7.843226718932D+01 Symmetry B KE= 7.596162183253D+01 Exact polarizability: 20.100 9.347 58.538 0.000 0.000 44.701 Approx polarizability: 27.247 11.813 84.984 0.000 0.000 70.278 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -15.9000 -0.0012 -0.0010 -0.0009 4.6058 16.8753 Low frequencies --- 154.4034 274.7268 479.8827 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 A A B Frequencies -- 154.4007 274.7268 479.8825 Red. masses -- 1.5227 2.5098 1.3419 Frc consts -- 0.0214 0.1116 0.1821 IR Inten -- 0.1253 0.0019 10.4422 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.03 0.04 0.23 0.07 0.04 0.03 -0.02 2 1 -0.11 0.04 0.04 0.00 0.23 0.37 0.46 -0.14 0.03 3 1 0.43 -0.14 -0.15 0.17 0.45 -0.05 -0.22 0.31 0.01 4 6 -0.12 0.04 0.03 -0.02 0.01 -0.10 -0.09 -0.03 -0.06 5 1 -0.44 0.17 0.10 -0.09 -0.09 -0.03 0.25 -0.15 -0.15 6 6 0.12 -0.04 0.03 0.02 -0.01 -0.10 -0.09 -0.03 0.06 7 6 -0.08 0.03 -0.03 -0.04 -0.23 0.07 0.04 0.03 0.02 8 1 0.44 -0.17 0.10 0.09 0.09 -0.03 0.25 -0.15 0.15 9 1 0.11 -0.04 0.04 0.00 -0.23 0.37 0.46 -0.14 -0.03 10 1 -0.43 0.14 -0.15 -0.17 -0.45 -0.05 -0.22 0.31 -0.01 4 5 6 B A A Frequencies -- 613.3439 757.5606 892.0354 Red. masses -- 1.7467 1.6657 2.0722 Frc consts -- 0.3872 0.5632 0.9715 IR Inten -- 5.2032 2.7508 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.01 0.02 -0.02 0.03 0.14 -0.02 2 1 0.25 -0.12 -0.37 0.55 -0.19 -0.10 -0.05 0.21 -0.53 3 1 -0.26 -0.28 0.22 -0.25 0.20 0.04 0.02 -0.30 0.10 4 6 -0.02 0.10 0.14 -0.15 0.06 0.03 0.06 0.15 0.06 5 1 0.18 -0.09 0.12 0.12 0.04 -0.07 0.11 0.09 0.07 6 6 -0.02 0.10 -0.14 0.15 -0.06 0.03 -0.06 -0.15 0.06 7 6 0.01 -0.06 -0.04 -0.01 -0.02 -0.02 -0.03 -0.14 -0.02 8 1 0.18 -0.09 -0.12 -0.12 -0.04 -0.07 -0.11 -0.09 0.07 9 1 0.25 -0.12 0.37 -0.55 0.19 -0.10 0.05 -0.21 -0.53 10 1 -0.26 -0.28 -0.22 0.25 -0.20 0.04 -0.02 0.30 0.10 7 8 9 A B A Frequencies -- 934.4855 935.5364 1025.8316 Red. masses -- 1.3994 1.3607 1.1108 Frc consts -- 0.7200 0.7017 0.6887 IR Inten -- 3.7139 69.7906 1.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 -0.04 0.11 -0.04 -0.03 0.00 -0.02 -0.01 2 1 -0.42 0.18 0.09 -0.45 0.17 0.12 -0.17 0.04 0.15 3 1 -0.46 0.16 0.15 -0.44 0.16 0.14 0.29 -0.01 -0.14 4 6 -0.04 0.03 0.02 -0.04 0.01 0.01 -0.05 0.04 0.02 5 1 0.03 0.00 0.00 0.03 -0.02 -0.01 0.55 -0.07 -0.17 6 6 0.04 -0.03 0.02 -0.04 0.01 -0.01 0.05 -0.04 0.02 7 6 -0.11 0.03 -0.04 0.11 -0.04 0.03 0.00 0.02 -0.01 8 1 -0.03 0.00 0.00 0.03 -0.02 0.01 -0.55 0.07 -0.17 9 1 0.42 -0.18 0.09 -0.45 0.17 -0.12 0.17 -0.04 0.15 10 1 0.46 -0.16 0.15 -0.44 0.16 -0.14 -0.29 0.01 -0.14 10 11 12 B A B Frequencies -- 1037.4396 1076.0638 1115.0186 Red. masses -- 1.0852 1.4670 1.5897 Frc consts -- 0.6882 1.0008 1.1645 IR Inten -- 25.3735 0.0184 6.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.06 -0.04 -0.11 -0.01 2 1 0.22 -0.09 -0.04 0.05 -0.06 0.22 0.08 -0.19 0.46 3 1 -0.32 0.14 0.09 -0.01 0.33 -0.17 0.06 0.30 -0.17 4 6 0.06 -0.02 -0.01 0.09 0.06 0.06 0.02 0.08 0.07 5 1 -0.50 0.21 0.12 -0.03 0.53 -0.06 0.14 0.27 -0.05 6 6 0.06 -0.02 0.01 -0.09 -0.06 0.06 0.02 0.08 -0.07 7 6 0.00 0.00 0.00 0.03 0.01 -0.06 -0.04 -0.11 0.01 8 1 -0.50 0.21 -0.12 0.03 -0.53 -0.06 0.14 0.27 0.05 9 1 0.22 -0.09 0.04 -0.05 0.06 0.22 0.08 -0.19 -0.46 10 1 -0.32 0.14 -0.09 0.01 -0.33 -0.17 0.06 0.30 0.17 13 14 15 B A B Frequencies -- 1323.8342 1358.4313 1457.7259 Red. masses -- 1.2775 1.2934 1.1605 Frc consts -- 1.3191 1.4063 1.4530 IR Inten -- 0.3596 0.1296 1.2790 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.09 -0.02 0.00 -0.08 0.00 0.01 -0.03 2 1 0.02 -0.01 0.05 -0.01 0.00 -0.04 0.10 -0.08 0.46 3 1 -0.04 -0.27 0.20 0.05 0.28 -0.20 -0.10 -0.39 0.15 4 6 -0.03 -0.01 -0.06 0.03 0.03 0.07 0.01 0.05 -0.06 5 1 0.11 0.51 -0.32 -0.08 -0.50 0.33 -0.08 -0.25 0.09 6 6 -0.03 -0.01 0.06 -0.03 -0.03 0.07 0.01 0.05 0.06 7 6 0.02 -0.01 -0.09 0.02 0.00 -0.08 0.00 0.01 0.03 8 1 0.11 0.51 0.32 0.08 0.50 0.33 -0.08 -0.25 -0.09 9 1 0.02 -0.01 -0.05 0.01 0.00 -0.04 0.10 -0.08 -0.46 10 1 -0.04 -0.27 -0.20 -0.05 -0.28 -0.20 -0.10 -0.39 -0.15 16 17 18 A A B Frequencies -- 1485.3511 1695.4992 1720.1704 Red. masses -- 1.2736 4.7445 3.7001 Frc consts -- 1.6555 8.0359 6.4508 IR Inten -- 6.5487 1.6792 2.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.01 0.18 -0.20 0.00 -0.15 0.18 2 1 0.12 -0.10 0.51 0.10 0.13 0.29 -0.14 -0.09 -0.29 3 1 -0.11 -0.37 0.14 -0.10 -0.41 0.00 0.13 0.32 0.01 4 6 0.03 0.10 -0.03 -0.04 -0.26 0.17 0.02 0.16 -0.20 5 1 -0.05 -0.15 0.10 0.11 0.16 -0.02 -0.14 -0.36 0.03 6 6 -0.03 -0.10 -0.03 0.04 0.26 0.17 0.02 0.16 0.20 7 6 0.01 0.00 -0.04 -0.01 -0.18 -0.20 0.00 -0.15 -0.18 8 1 0.05 0.15 0.10 -0.11 -0.16 -0.02 -0.14 -0.36 -0.03 9 1 -0.12 0.10 0.51 -0.10 -0.13 0.29 -0.14 -0.09 0.29 10 1 0.11 0.37 0.14 0.10 0.41 0.00 0.13 0.32 -0.01 19 20 21 B A B Frequencies -- 3141.6611 3154.5415 3165.1856 Red. masses -- 1.0843 1.0790 1.0626 Frc consts -- 6.3055 6.3263 6.2723 IR Inten -- 12.6174 35.9626 6.4919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 2 1 -0.04 -0.11 -0.01 -0.09 -0.23 -0.02 0.17 0.41 0.04 3 1 0.01 0.01 0.02 0.07 0.05 0.16 -0.21 -0.15 -0.47 4 6 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 0.00 0.00 -0.01 5 1 0.24 0.23 0.61 0.22 0.22 0.55 0.03 0.03 0.08 6 6 -0.02 -0.02 0.05 0.02 0.02 -0.05 0.00 0.00 0.01 7 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 8 1 0.24 0.23 -0.61 -0.22 -0.22 0.55 0.03 0.03 -0.08 9 1 -0.04 -0.11 0.01 0.09 0.23 -0.02 0.17 0.41 -0.04 10 1 0.01 0.01 -0.02 -0.07 -0.05 0.16 -0.21 -0.15 0.47 22 23 24 A B A Frequencies -- 3169.4628 3245.5197 3247.8955 Red. masses -- 1.0698 1.1162 1.1165 Frc consts -- 6.3319 6.9273 6.9395 IR Inten -- 0.1402 23.1185 8.7686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 -0.04 2 1 -0.15 -0.37 -0.04 0.20 0.50 0.03 0.19 0.49 0.03 3 1 0.19 0.14 0.44 0.17 0.12 0.40 0.18 0.12 0.41 4 6 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.10 -0.10 -0.25 0.02 0.02 0.06 0.02 0.02 0.06 6 6 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.00 -0.02 -0.04 -0.03 -0.05 0.04 0.03 0.05 -0.04 8 1 0.10 0.10 -0.25 0.02 0.02 -0.06 -0.02 -0.02 0.06 9 1 0.15 0.37 -0.04 0.20 0.50 -0.03 -0.19 -0.49 0.03 10 1 -0.19 -0.14 0.44 0.17 0.12 -0.40 -0.18 -0.12 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.98208 321.95683 398.41468 X 0.20249 0.00000 0.97928 Y 0.97928 0.00000 -0.20249 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03134 0.26902 0.21740 Rotational constants (GHZ): 21.48960 5.60554 4.52981 Zero-point vibrational energy 224070.1 (Joules/Mol) 53.55405 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.15 395.27 690.44 882.46 1089.96 (Kelvin) 1283.44 1344.51 1346.03 1475.94 1492.64 1548.21 1604.26 1904.70 1954.48 2097.34 2137.09 2439.44 2474.94 4520.14 4538.68 4553.99 4560.14 4669.57 4672.99 Zero-point correction= 0.085344 (Hartree/Particle) Thermal correction to Energy= 0.090049 Thermal correction to Enthalpy= 0.090993 Thermal correction to Gibbs Free Energy= 0.059290 Sum of electronic and zero-point Energies= -155.901140 Sum of electronic and thermal Energies= -155.896435 Sum of electronic and thermal Enthalpies= -155.895491 Sum of electronic and thermal Free Energies= -155.927194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.507 15.772 66.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.514 Vibrational 54.729 9.811 6.327 Vibration 1 0.620 1.898 2.617 Vibration 2 0.677 1.720 1.566 Vibration 3 0.836 1.295 0.710 Vibration 4 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.535460D-27 -27.271273 -62.794426 Total V=0 0.963989D+12 11.984072 27.594346 Vib (Bot) 0.184561D-38 -38.733861 -89.188011 Vib (Bot) 1 0.131157D+01 0.117793 0.271228 Vib (Bot) 2 0.701761D+00 -0.153811 -0.354162 Vib (Bot) 3 0.348551D+00 -0.457734 -1.053971 Vib (Bot) 4 0.240105D+00 -0.619599 -1.426678 Vib (V=0) 0.332265D+01 0.521484 1.200761 Vib (V=0) 1 0.190365D+01 0.279587 0.643772 Vib (V=0) 2 0.136167D+01 0.134071 0.308709 Vib (V=0) 3 0.110950D+01 0.045126 0.103908 Vib (V=0) 4 0.105466D+01 0.023113 0.053221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.185770D+05 4.268976 9.829681 ***** Axes restored to original set ***** 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 09:51:08 2013.