Entering Link 1 = C:\G09W\l1.exe PID= 3380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Butadiene\Butadiene_opt.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Butadiene_opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.24937 -2.40721 0.00634 C 2.70868 -0.93761 -0.02345 H 2.97412 -3.19438 0.00547 H 3.75258 -0.70368 -0.04502 C 1.79075 0.05937 -0.02235 H 2.10989 1.08046 -0.04305 H 0.74686 -0.17456 -0.00078 C 0.92723 -2.70349 0.03366 H 0.60809 -3.72458 0.05436 H 0.20247 -1.91633 0.03453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9998 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.9999 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0002 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.9998 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9999 estimate D2E/DX2 ! ! D10 D(1,2,5,7) 0.0 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0001 estimate D2E/DX2 ! ! D12 D(4,2,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 2.249366 -2.407214 0.006344 2 6 0 2.708684 -0.937609 -0.023449 3 1 0 2.974123 -3.194377 0.005474 4 1 0 3.752578 -0.703683 -0.045017 5 6 0 1.790749 0.059367 -0.022351 6 1 0 2.109885 1.080457 -0.043053 7 1 0 0.746855 -0.174559 -0.000784 8 6 0 0.927231 -2.703491 0.033659 9 1 0 0.608095 -3.724580 0.054359 10 1 0 0.202474 -1.916327 0.034526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 H 2.272510 1.070000 2.610000 0.000000 5 C 2.509019 1.355200 3.462370 2.105120 0.000000 6 H 3.490808 2.105120 4.361590 2.425200 1.070000 7 H 2.691159 2.105120 3.752342 3.052261 1.070000 8 C 1.355200 2.509019 2.105120 3.462370 2.895200 9 H 2.105120 3.490808 2.425200 4.361590 3.965200 10 H 2.105120 2.691159 3.052261 3.752342 2.535590 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.965200 2.535590 0.000000 9 H 5.035200 3.553160 1.070000 0.000000 10 H 3.553160 1.825200 1.070000 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 -0.770000 0.625940 -0.000001 2 6 0 0.770000 0.625940 0.000000 3 1 0 -1.305000 1.552587 0.000002 4 1 0 1.305000 1.552587 0.000000 5 6 0 1.447600 -0.547698 0.000000 6 1 0 2.517600 -0.547698 0.000001 7 1 0 0.912600 -1.474345 0.000000 8 6 0 -1.447600 -0.547698 0.000000 9 1 0 -2.517600 -0.547698 0.000001 10 1 0 -0.912600 -1.474345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 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 104.7915166171 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) = -155.976199214 A.U. after 12 cycles Convg = 0.2782D-08 -V/T = 2.0104 ********************************************************************** 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 -- -10.19558 -10.19538 -10.17886 -10.17886 -0.79352 Alpha occ. eigenvalues -- -0.71973 -0.61257 -0.53153 -0.49421 -0.43162 Alpha occ. eigenvalues -- -0.41305 -0.36715 -0.34988 -0.30964 -0.22431 Alpha virt. eigenvalues -- -0.02838 0.08223 0.11490 0.11645 0.15977 Alpha virt. eigenvalues -- 0.18088 0.21120 0.22568 0.29190 0.33177 Alpha virt. eigenvalues -- 0.43269 0.46877 0.53024 0.56065 0.57383 Alpha virt. eigenvalues -- 0.60227 0.61818 0.63559 0.67148 0.67910 Alpha virt. eigenvalues -- 0.68505 0.85199 0.85538 0.89431 0.91645 Alpha virt. eigenvalues -- 0.92362 0.97259 1.00906 1.06439 1.07022 Alpha virt. eigenvalues -- 1.16787 1.25589 1.35627 1.45521 1.47568 Alpha virt. eigenvalues -- 1.50485 1.65089 1.74380 1.74895 1.89673 Alpha virt. eigenvalues -- 1.96967 2.01568 2.13638 2.15353 2.21439 Alpha virt. eigenvalues -- 2.24333 2.29078 2.46857 2.50934 2.56271 Alpha virt. eigenvalues -- 2.62987 2.83229 2.96093 4.05779 4.15067 Alpha virt. eigenvalues -- 4.20397 4.44548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796980 0.419978 0.366235 -0.042244 -0.035080 0.004404 2 C 0.419978 4.796980 -0.042244 0.366235 0.657341 -0.026464 3 H 0.366235 -0.042244 0.596370 -0.003481 0.005011 -0.000132 4 H -0.042244 0.366235 -0.003481 0.596370 -0.054427 -0.006836 5 C -0.035080 0.657341 0.005011 -0.054427 5.041778 0.368700 6 H 0.004404 -0.026464 -0.000132 -0.006836 0.368700 0.555755 7 H -0.017276 -0.031990 0.000013 0.006152 0.364915 -0.039690 8 C 0.657341 -0.035080 -0.054427 0.005011 -0.025500 0.000342 9 H -0.026464 0.004404 -0.006836 -0.000132 0.000342 -0.000004 10 H -0.031990 -0.017276 0.006152 0.000013 0.004676 -0.000092 7 8 9 10 1 C -0.017276 0.657341 -0.026464 -0.031990 2 C -0.031990 -0.035080 0.004404 -0.017276 3 H 0.000013 -0.054427 -0.006836 0.006152 4 H 0.006152 0.005011 -0.000132 0.000013 5 C 0.364915 -0.025500 0.000342 0.004676 6 H -0.039690 0.000342 -0.000004 -0.000092 7 H 0.565386 0.004676 -0.000092 0.005622 8 C 0.004676 5.041778 0.368700 0.364915 9 H -0.000092 0.368700 0.555755 -0.039690 10 H 0.005622 0.364915 -0.039690 0.565386 Mulliken atomic charges: 1 1 C -0.091884 2 C -0.091884 3 H 0.133338 4 H 0.133338 5 C -0.327755 6 H 0.144017 7 H 0.142284 8 C -0.327755 9 H 0.144017 10 H 0.142284 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041454 2 C 0.041454 5 C -0.041454 8 C -0.041454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 297.4746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1405 Z= 0.0000 Tot= 0.1405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7898 YY= -22.3670 ZZ= -27.9577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5817 YY= 2.0045 ZZ= -3.5862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0039 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.7129 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1669 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8671 YYYY= -102.7959 ZZZZ= -29.0773 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6389 XXZZ= -54.8490 YYZZ= -24.1405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915166171D+02 E-N=-5.700185051912D+02 KE= 1.543713552442D+02 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 -0.021205034 0.039339537 -0.000217112 2 6 -0.039828833 -0.020248010 0.000991141 3 1 0.010615252 -0.006407914 -0.000088675 4 1 0.012373307 -0.000782956 -0.000202829 5 6 0.031025240 -0.018573142 -0.000261842 6 1 -0.000504878 0.011781711 -0.000166244 7 1 -0.009803046 0.006263235 0.000076866 8 6 0.036075077 -0.002415989 -0.000589309 9 1 -0.007123704 -0.009395473 0.000263024 10 1 -0.011623381 0.000439000 0.000194980 ------------------------------------------------------------------- Cartesian Forces: Max 0.039828833 RMS 0.015775664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033496593 RMS 0.012654396 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 -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.99593309D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18888471 RMS(Int)= 0.01059001 Iteration 2 RMS(Cart)= 0.01746326 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00020525 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02259 0.00000 -0.07404 -0.07404 2.83614 R2 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R3 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R4 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R5 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R6 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R7 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R8 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R9 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 A1 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A2 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A3 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A4 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A5 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A6 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A7 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A8 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A9 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 A10 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A11 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A12 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.033497 0.000450 NO RMS Force 0.012654 0.000300 NO Maximum Displacement 0.591747 0.001800 NO RMS Displacement 0.199534 0.001200 NO Predicted change in Energy=-1.077517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166189 -2.360675 0.007093 2 6 0 2.613822 -0.928457 -0.021942 3 1 0 2.970119 -3.090888 0.004007 4 1 0 3.690358 -0.786457 -0.042709 5 6 0 1.851253 0.175285 -0.025122 6 1 0 2.316736 1.155066 -0.047745 7 1 0 0.770991 0.138580 -0.005854 8 6 0 0.910952 -2.833242 0.035869 9 1 0 0.735617 -3.903782 0.054812 10 1 0 0.044003 -2.187445 0.041301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500822 0.000000 3 H 1.086059 2.191742 0.000000 4 H 2.191742 1.086059 2.414814 0.000000 5 C 2.555644 1.341554 3.452622 2.075467 0.000000 6 H 3.519390 2.104755 4.296245 2.378314 1.084969 7 H 2.862345 2.129519 3.907138 3.062639 1.081057 8 C 1.341554 2.555644 2.075467 3.452622 3.152637 9 H 2.104755 3.519390 2.378314 4.296245 4.229636 10 H 2.129519 2.862345 3.062639 3.907138 2.975409 6 7 8 9 10 6 H 0.000000 7 H 1.850493 0.000000 8 C 4.229636 2.975409 0.000000 9 H 5.301170 4.042973 1.084969 0.000000 10 H 4.042973 2.437443 1.081057 1.850493 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 -0.750411 0.556030 0.000000 2 6 0 0.750411 0.556030 0.000000 3 1 0 -1.207407 1.541261 0.000001 4 1 0 1.207407 1.541261 -0.000001 5 6 0 1.576319 -0.501157 0.000000 6 1 0 2.650585 -0.349140 0.000000 7 1 0 1.218722 -1.521357 0.000000 8 6 0 -1.576319 -0.501157 0.000000 9 1 0 -2.650585 -0.349140 0.000000 10 1 0 -1.218722 -1.521357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8409207 5.4200220 4.3424130 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 103.7497371759 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. DSYEVD returned Info= 145 IAlg= 4 N= 72 NDim= 72 NE2= 10145100 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985158763 A.U. after 12 cycles Convg = 0.1525D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992741 0.015148674 -0.000242303 2 6 -0.007810053 -0.013016204 0.000328749 3 1 0.002963703 -0.000120929 -0.000049534 4 1 0.002504679 -0.001589593 -0.000019815 5 6 0.005368209 -0.005168501 -0.000016261 6 1 -0.001440744 0.001334741 0.000005152 7 1 -0.004218495 0.000533648 0.000065175 8 6 0.007355098 0.001188623 -0.000145104 9 1 -0.001944154 -0.000275937 0.000037771 10 1 -0.003770983 0.001965478 0.000036169 ------------------------------------------------------------------- Cartesian Forces: Max 0.015148674 RMS 0.004595654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018763611 RMS 0.003844502 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 Update second derivatives using D2CorX and points 1 2 DE= -8.96D-03 DEPred=-1.08D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4700D-01 Trust test= 8.31D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01482 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15179 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.22000 0.22138 Eigenvalues --- 0.31712 0.36474 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37879 0.53453 0.53930 RFO step: Lambda=-1.89218224D-03 EMin= 2.36824086D-03 Quartic linear search produced a step of 0.04162. Iteration 1 RMS(Cart)= 0.02826576 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00000001 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 2.83614 -0.01876 -0.00308 -0.07280 -0.07588 2.76027 R2 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R3 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R4 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R5 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R6 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R7 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R8 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R9 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 A1 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A2 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A3 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A4 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A5 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A6 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A7 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A8 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A9 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 A10 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A11 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A12 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018764 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.063335 0.001800 NO RMS Displacement 0.028309 0.001200 NO Predicted change in Energy=-9.355435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174526 -2.342251 0.006675 2 6 0 2.610183 -0.948350 -0.021583 3 1 0 2.991767 -3.065119 0.003250 4 1 0 3.693477 -0.819973 -0.042266 5 6 0 1.846381 0.149703 -0.024658 6 1 0 2.296558 1.139264 -0.047160 7 1 0 0.758806 0.112576 -0.005257 8 6 0 0.921516 -2.809440 0.035332 9 1 0 0.728031 -3.879296 0.054579 10 1 0 0.048796 -2.159129 0.040797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460670 0.000000 3 H 1.091070 2.151032 0.000000 4 H 2.151032 1.091070 2.352690 0.000000 5 C 2.513661 1.337580 3.412883 2.086227 0.000000 6 H 3.484070 2.111196 4.261772 2.406245 1.087381 7 H 2.833828 2.133876 3.883804 3.079498 1.088382 8 C 1.337580 2.513661 2.086227 3.412883 3.100887 9 H 2.111196 3.484070 2.406245 4.261772 4.182083 10 H 2.133876 2.833828 3.079498 3.883804 2.926825 6 7 8 9 10 6 H 0.000000 7 H 1.849466 0.000000 8 C 4.182083 2.926825 0.000000 9 H 5.258952 3.992439 1.087381 0.000000 10 H 3.992439 2.380521 1.088382 1.849466 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 -0.730335 0.556677 0.000000 2 6 0 0.730335 0.556677 0.000000 3 1 0 -1.176345 1.552422 -0.000001 4 1 0 1.176345 1.552422 0.000000 5 6 0 1.550444 -0.499989 0.000000 6 1 0 2.629476 -0.365501 0.000000 7 1 0 1.190261 -1.527045 0.000000 8 6 0 -1.550444 -0.499989 0.000000 9 1 0 -2.629476 -0.365501 0.000000 10 1 0 -1.190261 -1.527045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7312300 5.6106035 4.4592955 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 104.6037761684 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) = -155.985802910 A.U. after 11 cycles Convg = 0.2729D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001907400 -0.004799642 0.000038320 2 6 0.004300677 0.002857743 -0.000117013 3 1 -0.001433148 -0.000509425 0.000032364 4 1 -0.000887804 0.001235424 -0.000002961 5 6 -0.001038306 0.003677500 -0.000036628 6 1 -0.001036886 -0.000601449 0.000026898 7 1 0.000825896 -0.000246771 -0.000010649 8 6 -0.002947412 -0.002430758 0.000087191 9 1 -0.000509722 0.001085232 -0.000007287 10 1 0.000819307 -0.000267852 -0.000010237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799642 RMS 0.001746899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007254034 RMS 0.001668076 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.44D-04 DEPred=-9.36D-04 R= 6.89D-01 SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7322D-01 Trust test= 6.89D-01 RLast= 9.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16546 0.22000 0.26048 Eigenvalues --- 0.35228 0.36364 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37744 0.53930 0.55605 RFO step: Lambda=-9.22711182D-05 EMin= 2.36824086D-03 Quartic linear search produced a step of -0.24725. Iteration 1 RMS(Cart)= 0.01078292 RMS(Int)= 0.00004868 Iteration 2 RMS(Cart)= 0.00005735 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 2.76027 0.00725 0.01876 0.00108 0.01984 2.78010 R2 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R3 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R4 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R5 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R6 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R7 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R8 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R9 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 A1 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A2 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A3 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A4 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A5 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A6 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A7 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A8 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A9 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 A10 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A11 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A12 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007254 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.026047 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-1.338861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179181 -2.349206 0.006698 2 6 0 2.617969 -0.945286 -0.021764 3 1 0 2.988940 -3.078903 0.003505 4 1 0 3.699001 -0.807033 -0.042555 5 6 0 1.846320 0.150187 -0.024664 6 1 0 2.285006 1.143555 -0.047024 7 1 0 0.760266 0.101903 -0.005122 8 6 0 0.921190 -2.809803 0.035343 9 1 0 0.716094 -3.876239 0.054741 10 1 0 0.056073 -2.151189 0.040552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471168 0.000000 3 H 1.090035 2.165774 0.000000 4 H 2.165774 1.090035 2.380693 0.000000 5 C 2.521655 1.339967 3.425404 2.085430 0.000000 6 H 3.494777 2.115363 4.281031 2.409191 1.086152 7 H 2.832207 2.132591 3.883888 3.076318 1.087302 8 C 1.339967 2.521655 2.085430 3.425404 3.101775 9 H 2.115363 3.494777 2.409191 4.281031 4.182800 10 H 2.132591 2.832207 3.076318 3.883888 2.916430 6 7 8 9 10 6 H 0.000000 7 H 1.847059 0.000000 8 C 4.182800 2.916430 0.000000 9 H 5.260244 3.978837 1.086152 0.000000 10 H 3.978837 2.361016 1.087302 1.847059 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 -0.735584 0.561090 0.000000 2 6 0 0.735584 0.561090 0.000000 3 1 0 -1.190347 1.551730 -0.000001 4 1 0 1.190347 1.551730 0.000001 5 6 0 1.550887 -0.502297 0.000000 6 1 0 2.630122 -0.379913 0.000000 7 1 0 1.180508 -1.524572 -0.000001 8 6 0 -1.550887 -0.502297 0.000000 9 1 0 -2.630122 -0.379913 0.000000 10 1 0 -1.180508 -1.524572 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5685597 5.5954009 4.4428256 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 104.4009042903 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) = -155.985943512 A.U. after 9 cycles Convg = 0.5216D-08 -V/T = 2.0103 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 0.000261908 -0.000121463 -0.000002704 2 6 0.000284421 -0.000049430 -0.000004216 3 1 -0.000302209 -0.000006265 0.000005311 4 1 -0.000244813 0.000177375 0.000001623 5 6 0.000176234 0.000026294 -0.000003442 6 1 -0.000271520 -0.000099280 0.000006173 7 1 0.000053983 -0.000060382 -0.000000029 8 6 0.000129871 -0.000122044 -0.000000453 9 1 -0.000166625 0.000236333 -0.000000611 10 1 0.000078750 0.000018863 -0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302209 RMS 0.000140640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000699770 RMS 0.000257467 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-04 DEPred=-1.34D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5765D-02 Trust test= 1.05D+00 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13983 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.22000 0.23076 Eigenvalues --- 0.36270 0.36785 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.38645 0.53930 0.57974 RFO step: Lambda=-8.65885153D-06 EMin= 2.36824086D-03 Quartic linear search produced a step of 0.10702. Iteration 1 RMS(Cart)= 0.00554518 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001286 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 2.78010 -0.00001 0.00212 -0.00156 0.00057 2.78067 R2 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R3 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R4 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R5 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R6 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R7 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R8 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R9 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 A1 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A2 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A3 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A4 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A5 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A6 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A7 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A8 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A9 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 A10 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A11 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A12 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.015591 0.001800 NO RMS Displacement 0.005547 0.001200 NO Predicted change in Energy=-5.554264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181771 -2.350173 0.006668 2 6 0 2.620649 -0.945968 -0.021800 3 1 0 2.988899 -3.082279 0.003556 4 1 0 3.700890 -0.804235 -0.042630 5 6 0 1.845573 0.147036 -0.024604 6 1 0 2.278409 1.142624 -0.046896 7 1 0 0.759849 0.093653 -0.004991 8 6 0 0.922370 -2.806788 0.035277 9 1 0 0.711202 -3.871715 0.054759 10 1 0 0.060428 -2.144170 0.040371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471467 0.000000 3 H 1.089699 2.167966 0.000000 4 H 2.167966 1.089699 2.387163 0.000000 5 C 2.519933 1.339928 3.425852 2.085052 0.000000 6 H 3.494544 2.116595 4.284524 2.411168 1.085836 7 H 2.827416 2.131589 3.880113 3.075280 1.087213 8 C 1.339928 2.519933 2.085052 3.425852 3.095313 9 H 2.116595 3.494544 2.411168 4.284524 4.176536 10 H 2.131589 2.827416 3.075280 3.880113 2.905269 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 5.254528 3.966116 1.085836 0.000000 10 H 3.966116 2.345015 1.087213 1.846111 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 -0.735734 0.562855 -0.000001 2 6 0 0.735734 0.562855 0.000001 3 1 0 -1.193582 1.551702 -0.000002 4 1 0 1.193582 1.551702 0.000002 5 6 0 1.547657 -0.503067 0.000000 6 1 0 2.627264 -0.386928 0.000001 7 1 0 1.172508 -1.523505 -0.000002 8 6 0 -1.547657 -0.503067 0.000000 9 1 0 -2.627264 -0.386928 -0.000001 10 1 0 -1.172508 -1.523505 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043410 5.6132780 4.4513438 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 104.4397868317 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) 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. DSYEVD returned Info= 145 IAlg= 4 N= 72 NDim= 72 NE2= 10145100 trying DSYEV. SCF Done: E(RB3LYP) = -155.985949555 A.U. after 8 cycles Convg = 0.1045D-08 -V/T = 2.0103 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 0.000040955 -0.000018110 -0.000000454 2 6 0.000043973 -0.000008455 -0.000000625 3 1 -0.000009038 0.000025741 -0.000000220 4 1 -0.000022086 -0.000016005 0.000000615 5 6 -0.000025046 -0.000063719 0.000001385 6 1 -0.000002704 0.000006373 -0.000000053 7 1 -0.000017703 0.000006405 0.000000215 8 6 0.000015698 0.000066643 -0.000001263 9 1 -0.000005851 -0.000003697 0.000000160 10 1 -0.000018197 0.000004825 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066643 RMS 0.000022864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100353 RMS 0.000034672 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. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.04D-06 DEPred=-5.55D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 7.98D-03 DXNew= 8.4853D-01 2.3926D-02 Trust test= 1.09D+00 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16195 0.20985 0.22000 Eigenvalues --- 0.36466 0.36834 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.37900 0.53930 0.58040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.57894972D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08121 -0.08121 Iteration 1 RMS(Cart)= 0.00062985 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78067 -0.00008 0.00005 -0.00016 -0.00012 2.78055 R2 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R3 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R4 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R5 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R6 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R7 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R8 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R9 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 A1 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A2 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A3 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A4 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A5 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A6 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A7 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A8 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A9 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 A10 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A11 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A12 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-7.540887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3399 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8447 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.2969 -DE/DX = -0.0001 ! ! A3 A(3,1,8) 117.8584 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 114.8447 -DE/DX = 0.0 ! ! A5 A(1,2,5) 127.2969 -DE/DX = -0.0001 ! ! A6 A(4,2,5) 117.8584 -DE/DX = 0.0001 ! ! A7 A(2,5,6) 121.1569 -DE/DX = 0.0 ! ! A8 A(2,5,7) 122.5179 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3252 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.1569 -DE/DX = 0.0 ! ! A11 A(1,8,10) 122.5179 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9998 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181771 -2.350173 0.006668 2 6 0 2.620649 -0.945968 -0.021800 3 1 0 2.988899 -3.082279 0.003556 4 1 0 3.700890 -0.804235 -0.042630 5 6 0 1.845573 0.147036 -0.024604 6 1 0 2.278409 1.142624 -0.046896 7 1 0 0.759849 0.093653 -0.004991 8 6 0 0.922370 -2.806788 0.035277 9 1 0 0.711202 -3.871715 0.054759 10 1 0 0.060428 -2.144170 0.040371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471467 0.000000 3 H 1.089699 2.167966 0.000000 4 H 2.167966 1.089699 2.387163 0.000000 5 C 2.519933 1.339928 3.425852 2.085052 0.000000 6 H 3.494544 2.116595 4.284524 2.411168 1.085836 7 H 2.827416 2.131589 3.880113 3.075280 1.087213 8 C 1.339928 2.519933 2.085052 3.425852 3.095313 9 H 2.116595 3.494544 2.411168 4.284524 4.176536 10 H 2.131589 2.827416 3.075280 3.880113 2.905269 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 5.254528 3.966116 1.085836 0.000000 10 H 3.966116 2.345015 1.087213 1.846111 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 -0.735734 0.562855 -0.000001 2 6 0 0.735734 0.562855 0.000001 3 1 0 -1.193582 1.551702 -0.000002 4 1 0 1.193582 1.551702 0.000002 5 6 0 1.547657 -0.503067 0.000000 6 1 0 2.627264 -0.386928 0.000001 7 1 0 1.172508 -1.523505 -0.000002 8 6 0 -1.547657 -0.503067 0.000000 9 1 0 -2.627264 -0.386928 -0.000001 10 1 0 -1.172508 -1.523505 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043410 5.6132780 4.4513438 ********************************************************************** 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 -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753026 0.448125 0.364285 -0.043419 -0.038776 0.004446 2 C 0.448125 4.753026 -0.043419 0.364285 0.653683 -0.020400 3 H 0.364285 -0.043419 0.612936 -0.006893 0.006461 -0.000167 4 H -0.043419 0.364285 -0.006893 0.612936 -0.057746 -0.008391 5 C -0.038776 0.653683 0.006461 -0.057746 5.057203 0.364742 6 H 0.004446 -0.020400 -0.000167 -0.008391 0.364742 0.558522 7 H -0.012428 -0.030991 0.000017 0.006021 0.364848 -0.043074 8 C 0.653683 -0.038776 -0.057746 0.006461 -0.021229 0.000080 9 H -0.020400 0.004446 -0.008391 -0.000167 0.000080 0.000001 10 H -0.030991 -0.012428 0.006021 0.000017 0.005182 -0.000102 7 8 9 10 1 C -0.012428 0.653683 -0.020400 -0.030991 2 C -0.030991 -0.038776 0.004446 -0.012428 3 H 0.000017 -0.057746 -0.008391 0.006021 4 H 0.006021 0.006461 -0.000167 0.000017 5 C 0.364848 -0.021229 0.000080 0.005182 6 H -0.043074 0.000080 0.000001 -0.000102 7 H 0.566504 0.005182 -0.000102 0.003266 8 C 0.005182 5.057203 0.364742 0.364848 9 H -0.000102 0.364742 0.558522 -0.043074 10 H 0.003266 0.364848 -0.043074 0.566504 Mulliken atomic charges: 1 1 C -0.077550 2 C -0.077550 3 H 0.126896 4 H 0.126896 5 C -0.334448 6 H 0.144344 7 H 0.140756 8 C -0.334448 9 H 0.144344 10 H 0.140756 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049347 2 C 0.049347 5 C -0.049347 8 C -0.049347 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7327 YY= -22.4624 ZZ= -27.9025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6332 YY= 1.9034 ZZ= -3.5366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2899 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1161 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2102 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.3450 YYYY= -95.1991 ZZZZ= -28.9122 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.1398 XXZZ= -59.1562 YYZZ= -22.9959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397868317D+02 E-N=-5.693292044759D+02 KE= 1.543937753045D+02 1|1|UNPC-CHWS-275|FOpt|RB3LYP|6-31G(d)|C4H6|AJG110|06-Mar-2013|0||# op t freq b3lyp/6-31g(d) geom=connectivity||Butadiene_opt||0,1|C,2.181771 3188,-2.3501730286,0.0066676393|C,2.6206487441,-0.9459678455,-0.021800 4156|H,2.9888988396,-3.082278886,0.0035563103|H,3.700890155,-0.8042352 262,-0.0426297315|C,1.8455730053,0.1470359938,-0.0246035757|H,2.278409 2682,1.1426242682,-0.0468964693|H,0.75984862,0.0936525151,-0.004991338 7|C,0.9223698532,-2.8067878323,0.0352774432|H,0.7112022845,-3.87171457 12,0.0547585726|H,0.0604281115,-2.1441700172,0.0403707134||Version=EM6 4W-G09RevC.01|State=1-A|HF=-155.9859496|RMSD=1.045e-009|RMSF=2.286e-00 5|Dipole=0.0319711,-0.0100006,-0.0004055|Quadrupole=1.3960642,1.231275 5,-2.6273397,-0.0582321,-0.0689028,-0.0563459|PG=C01 [X(C4H6)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 15:24:30 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Butadiene\Butadiene_opt.chk ------------- Butadiene_opt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1817713188,-2.3501730286,0.0066676393 C,0,2.6206487441,-0.9459678455,-0.0218004156 H,0,2.9888988396,-3.082278886,0.0035563103 H,0,3.700890155,-0.8042352262,-0.0426297315 C,0,1.8455730053,0.1470359938,-0.0246035757 H,0,2.2784092682,1.1426242682,-0.0468964693 H,0,0.75984862,0.0936525151,-0.0049913387 C,0,0.9223698532,-2.8067878323,0.0352774432 H,0,0.7112022845,-3.8717145712,0.0547585726 H,0,0.0604281115,-2.1441700172,0.0403707134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.8447 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 127.2969 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 117.8584 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.8447 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 127.2969 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 117.8584 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.1569 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 122.5179 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.3252 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 121.1569 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 122.5179 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.3252 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181771 -2.350173 0.006668 2 6 0 2.620649 -0.945968 -0.021800 3 1 0 2.988899 -3.082279 0.003556 4 1 0 3.700890 -0.804235 -0.042630 5 6 0 1.845573 0.147036 -0.024604 6 1 0 2.278409 1.142624 -0.046896 7 1 0 0.759849 0.093653 -0.004991 8 6 0 0.922370 -2.806788 0.035277 9 1 0 0.711202 -3.871715 0.054759 10 1 0 0.060428 -2.144170 0.040371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471467 0.000000 3 H 1.089699 2.167966 0.000000 4 H 2.167966 1.089699 2.387163 0.000000 5 C 2.519933 1.339928 3.425852 2.085052 0.000000 6 H 3.494544 2.116595 4.284524 2.411168 1.085836 7 H 2.827416 2.131589 3.880113 3.075280 1.087213 8 C 1.339928 2.519933 2.085052 3.425852 3.095313 9 H 2.116595 3.494544 2.411168 4.284524 4.176536 10 H 2.131589 2.827416 3.075280 3.880113 2.905269 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 5.254528 3.966116 1.085836 0.000000 10 H 3.966116 2.345015 1.087213 1.846111 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 -0.735734 0.562855 -0.000001 2 6 0 0.735734 0.562855 0.000001 3 1 0 -1.193582 1.551702 -0.000002 4 1 0 1.193582 1.551702 0.000002 5 6 0 1.547657 -0.503067 0.000000 6 1 0 2.627264 -0.386928 0.000001 7 1 0 1.172508 -1.523505 -0.000002 8 6 0 -1.547657 -0.503067 0.000000 9 1 0 -2.627264 -0.386928 -0.000001 10 1 0 -1.172508 -1.523505 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043410 5.6132780 4.4513438 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 104.4397868317 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 checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Butadiene\Butadiene_opt.chk 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) 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. SCF Done: E(RB3LYP) = -155.985949555 A.U. after 1 cycles Convg = 0.1857D-09 -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= 8.04D+01 7.97D+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= 6.73D+00 7.78D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 5.15D-02 7.52D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 7.91D-05 2.03D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 4.68D-08 4.62D-05. 10 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 2.03D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 1.01D-14 2.13D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 41.22 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 -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753026 0.448125 0.364285 -0.043419 -0.038776 0.004446 2 C 0.448125 4.753026 -0.043419 0.364285 0.653683 -0.020400 3 H 0.364285 -0.043419 0.612936 -0.006893 0.006461 -0.000167 4 H -0.043419 0.364285 -0.006893 0.612936 -0.057746 -0.008391 5 C -0.038776 0.653683 0.006461 -0.057746 5.057203 0.364742 6 H 0.004446 -0.020400 -0.000167 -0.008391 0.364742 0.558522 7 H -0.012428 -0.030991 0.000017 0.006021 0.364848 -0.043074 8 C 0.653683 -0.038776 -0.057746 0.006461 -0.021229 0.000080 9 H -0.020400 0.004446 -0.008391 -0.000167 0.000080 0.000001 10 H -0.030991 -0.012428 0.006021 0.000017 0.005182 -0.000102 7 8 9 10 1 C -0.012428 0.653683 -0.020400 -0.030991 2 C -0.030991 -0.038776 0.004446 -0.012428 3 H 0.000017 -0.057746 -0.008391 0.006021 4 H 0.006021 0.006461 -0.000167 0.000017 5 C 0.364848 -0.021229 0.000080 0.005182 6 H -0.043074 0.000080 0.000001 -0.000102 7 H 0.566504 0.005182 -0.000102 0.003266 8 C 0.005182 5.057203 0.364742 0.364848 9 H -0.000102 0.364742 0.558522 -0.043074 10 H 0.003266 0.364848 -0.043074 0.566504 Mulliken atomic charges: 1 1 C -0.077550 2 C -0.077550 3 H 0.126896 4 H 0.126896 5 C -0.334448 6 H 0.144344 7 H 0.140756 8 C -0.334448 9 H 0.144344 10 H 0.140756 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049347 2 C 0.049347 5 C -0.049347 8 C -0.049347 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.066536 2 C 0.066536 3 H -0.005373 4 H -0.005373 5 C -0.114654 6 H 0.026702 7 H 0.026789 8 C -0.114654 9 H 0.026702 10 H 0.026789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061163 2 C 0.061163 3 H 0.000000 4 H 0.000000 5 C -0.061163 6 H 0.000000 7 H 0.000000 8 C -0.061163 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7327 YY= -22.4624 ZZ= -27.9025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6332 YY= 1.9034 ZZ= -3.5366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2899 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1161 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2102 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.3450 YYYY= -95.1991 ZZZZ= -28.9122 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.1398 XXZZ= -59.1562 YYZZ= -22.9959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397868317D+02 E-N=-5.693292045018D+02 KE= 1.543937753118D+02 Exact polarizability: 62.424 0.000 45.811 0.000 0.000 15.435 Approx polarizability: 91.787 0.000 71.453 0.000 0.000 21.397 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -126.4679 -20.4380 -1.9903 -0.0012 -0.0011 -0.0010 Low frequencies --- 8.4017 297.0268 517.4187 ****** 1 imaginary frequencies (negative Signs) ****** 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 A Frequencies -- -126.4439 297.0268 517.4175 Red. masses -- 1.4351 2.5647 1.1884 Frc consts -- 0.0135 0.1333 0.1874 IR Inten -- 0.0000 0.0145 11.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.10 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 0.08 3 1 0.00 0.00 0.46 0.12 -0.04 0.00 0.00 0.00 -0.32 4 1 0.00 0.00 -0.46 -0.12 -0.04 0.00 0.00 0.00 -0.32 5 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.16 0.21 0.36 0.00 0.00 0.00 -0.53 7 1 0.00 0.00 0.49 0.49 -0.02 0.00 0.00 0.00 0.33 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.16 -0.21 0.36 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.49 -0.49 -0.02 0.00 0.00 0.00 0.33 4 5 6 A A A Frequencies -- 567.6620 748.4227 888.2187 Red. masses -- 2.0764 1.7488 2.1216 Frc consts -- 0.3942 0.5771 0.9862 IR Inten -- 4.9087 0.0000 0.0478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.00 0.00 0.18 0.16 -0.06 0.00 2 6 -0.11 -0.17 0.00 0.00 0.00 -0.18 -0.16 -0.06 0.00 3 1 -0.02 0.21 0.00 0.00 0.00 -0.07 0.12 -0.08 0.00 4 1 -0.02 -0.21 0.00 0.00 0.00 0.07 -0.12 -0.08 0.00 5 6 0.07 -0.05 0.00 0.00 0.00 0.01 -0.14 0.03 0.00 6 1 0.03 0.36 0.00 0.00 0.00 0.62 -0.20 0.54 0.00 7 1 0.48 -0.20 0.00 0.00 0.00 -0.27 0.28 -0.12 0.00 8 6 0.07 0.05 0.00 0.00 0.00 -0.01 0.14 0.03 0.00 9 1 0.03 -0.36 0.00 0.00 0.00 -0.62 0.20 0.54 0.00 10 1 0.48 0.20 0.00 0.00 0.00 0.27 -0.28 -0.12 0.00 7 8 9 A A A Frequencies -- 927.3415 929.2095 1037.5287 Red. masses -- 1.4208 1.3619 1.0891 Frc consts -- 0.7199 0.6928 0.6907 IR Inten -- 0.0000 70.3424 25.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.06 2 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.06 3 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.56 4 1 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.56 5 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 6 1 0.00 0.00 -0.46 0.00 0.00 0.50 0.00 0.00 -0.23 7 1 0.00 0.00 -0.52 0.00 0.00 0.48 0.00 0.00 0.35 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.50 0.00 0.00 -0.23 10 1 0.00 0.00 0.52 0.00 0.00 0.48 0.00 0.00 0.35 10 11 12 A A A Frequencies -- 1039.6006 1073.8397 1121.6640 Red. masses -- 1.1234 1.4508 1.6138 Frc consts -- 0.7154 0.9857 1.1962 IR Inten -- 0.0000 0.0107 9.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.09 -0.08 0.00 -0.08 0.07 0.00 2 6 0.00 0.00 0.07 -0.09 -0.08 0.00 -0.08 -0.07 0.00 3 1 0.00 0.00 0.61 0.48 0.10 0.00 -0.29 -0.03 0.00 4 1 0.00 0.00 -0.61 -0.48 0.10 0.00 -0.29 0.03 0.00 5 6 0.00 0.00 0.00 0.02 0.07 0.00 0.12 0.02 0.00 6 1 0.00 0.00 0.19 0.05 -0.26 0.00 0.17 -0.48 0.00 7 1 0.00 0.00 -0.30 -0.35 0.21 0.00 -0.31 0.17 0.00 8 6 0.00 0.00 0.00 -0.02 0.07 0.00 0.12 -0.02 0.00 9 1 0.00 0.00 -0.19 -0.05 -0.26 0.00 0.17 0.48 0.00 10 1 0.00 0.00 0.30 0.35 0.21 0.00 -0.31 -0.17 0.00 13 14 15 A A A Frequencies -- 1330.9150 1374.2894 1461.1261 Red. masses -- 1.2793 1.2638 1.1541 Frc consts -- 1.3351 1.4063 1.4516 IR Inten -- 0.3028 0.5125 2.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 -0.02 0.07 0.00 0.05 0.06 0.00 2 6 -0.02 -0.06 0.00 0.02 0.07 0.00 0.05 -0.06 0.00 3 1 0.52 0.31 0.00 0.51 0.33 0.00 -0.28 -0.09 0.00 4 1 0.52 -0.31 0.00 -0.51 0.33 0.00 -0.28 0.09 0.00 5 6 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 0.00 6 1 -0.01 0.08 0.00 0.00 -0.05 0.00 -0.06 0.47 0.00 7 1 -0.27 0.20 0.00 0.28 -0.19 0.00 -0.40 0.14 0.00 8 6 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 0.00 9 1 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.06 -0.47 0.00 10 1 -0.27 -0.20 0.00 -0.28 -0.19 0.00 -0.40 -0.14 0.00 16 17 18 A A A Frequencies -- 1489.0279 1690.6549 1724.2946 Red. masses -- 1.3001 4.2826 3.6422 Frc consts -- 1.6983 7.2123 6.3803 IR Inten -- 6.7263 1.7421 0.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.24 0.16 0.00 0.16 0.20 0.00 2 6 -0.11 0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 0.00 3 1 -0.18 -0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 0.00 4 1 0.18 -0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 0.00 5 6 0.00 0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 0.00 6 1 0.08 -0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 0.00 7 1 0.39 -0.12 0.00 -0.45 0.02 0.00 0.33 0.03 0.00 8 6 0.00 0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 0.00 9 1 -0.08 -0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 0.00 10 1 -0.39 -0.12 0.00 0.45 0.02 0.00 0.33 -0.03 0.00 19 20 21 A A A Frequencies -- 3148.2258 3162.6880 3167.0732 Red. masses -- 1.0842 1.0725 1.0635 Frc consts -- 6.3311 6.3208 6.2849 IR Inten -- 12.5951 40.0916 4.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 2 6 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 3 1 -0.29 0.63 0.00 -0.24 0.51 0.00 0.04 -0.09 0.00 4 1 -0.29 -0.63 0.00 0.24 0.51 0.00 0.04 0.09 0.00 5 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 0.00 6 1 0.12 0.02 0.00 -0.32 -0.04 0.00 0.43 0.06 0.00 7 1 -0.02 -0.03 0.00 0.10 0.26 0.00 -0.20 -0.51 0.00 8 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.04 0.00 9 1 0.12 -0.02 0.00 0.32 -0.04 0.00 0.43 -0.06 0.00 10 1 -0.02 0.03 0.00 -0.10 0.26 0.00 -0.20 0.51 0.00 22 23 24 A A A Frequencies -- 3173.4642 3245.6256 3248.7683 Red. masses -- 1.0766 1.1157 1.1161 Frc consts -- 6.3881 6.9246 6.9403 IR Inten -- 0.2489 19.0902 11.8125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.17 -0.37 0.00 -0.03 0.07 0.00 -0.03 0.08 0.00 4 1 -0.17 -0.37 0.00 -0.03 -0.07 0.00 0.03 0.08 0.00 5 6 0.02 -0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 0.00 6 1 -0.33 -0.04 0.00 -0.54 -0.06 0.00 0.53 0.06 0.00 7 1 0.17 0.44 0.00 -0.15 -0.41 0.00 0.15 0.42 0.00 8 6 -0.02 -0.04 0.00 0.06 -0.04 0.00 0.06 -0.04 0.00 9 1 0.33 -0.04 0.00 -0.54 0.06 0.00 -0.53 0.06 0.00 10 1 -0.17 0.44 0.00 -0.15 0.41 0.00 -0.15 0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.92451 321.51289 405.43739 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03204 0.26939 0.21363 Rotational constants (GHZ): 21.50434 5.61328 4.45134 1 imaginary frequencies ignored. Zero-point vibrational energy 223486.9 (Joules/Mol) 53.41464 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.35 744.45 816.74 1076.81 1277.95 (Kelvin) 1334.24 1336.92 1492.77 1495.75 1545.01 1613.82 1914.89 1977.29 2102.23 2142.38 2432.47 2480.87 4529.59 4550.40 4556.71 4565.90 4669.73 4674.25 Zero-point correction= 0.085122 (Hartree/Particle) Thermal correction to Energy= 0.089164 Thermal correction to Enthalpy= 0.090108 Thermal correction to Gibbs Free Energy= 0.059051 Sum of electronic and zero-point Energies= -155.900828 Sum of electronic and thermal Energies= -155.896786 Sum of electronic and thermal Enthalpies= -155.895842 Sum of electronic and thermal Free Energies= -155.926899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.951 13.858 65.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.174 7.896 3.574 Vibration 1 0.691 1.679 1.434 Vibration 2 0.872 1.211 0.616 Vibration 3 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.689739D-27 -27.161315 -62.541240 Total V=0 0.981390D+12 11.991842 27.612236 Vib (Bot) 0.117956D-38 -38.928279 -89.635675 Vib (Bot) 1 0.641335D+00 -0.192915 -0.444203 Vib (Bot) 2 0.312699D+00 -0.504874 -1.162515 Vib (Bot) 3 0.271747D+00 -0.565835 -1.302882 Vib (V=0) 0.167833D+01 0.224878 0.517800 Vib (V=0) 1 0.131321D+01 0.118334 0.272475 Vib (V=0) 2 0.108973D+01 0.037319 0.085929 Vib (V=0) 3 0.106908D+01 0.029008 0.066794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374414D+05 4.573352 10.530532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040953 -0.000018112 -0.000000454 2 6 0.000043972 -0.000008453 -0.000000625 3 1 -0.000009037 0.000025740 -0.000000220 4 1 -0.000022085 -0.000016005 0.000000615 5 6 -0.000025046 -0.000063718 0.000001385 6 1 -0.000002704 0.000006372 -0.000000053 7 1 -0.000017703 0.000006405 0.000000215 8 6 0.000015697 0.000066642 -0.000001263 9 1 -0.000005851 -0.000003696 0.000000160 10 1 -0.000018197 0.000004825 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066642 RMS 0.000022864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100352 RMS 0.000034672 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00227 0.02349 0.02424 0.02886 0.02973 Eigenvalues --- 0.03866 0.03890 0.10554 0.11035 0.11153 Eigenvalues --- 0.11542 0.13885 0.13920 0.17337 0.19420 Eigenvalues --- 0.34923 0.35343 0.35431 0.36123 0.36458 Eigenvalues --- 0.36617 0.36962 0.61140 0.62598 Eigenvalue 1 is -2.27D-03 should be greater than 0.000000 Eigenvector: D4 D2 D3 D1 D8 1 0.52592 0.49273 0.49273 0.45955 0.08209 D12 D7 D11 D6 D10 1 0.08209 0.06004 0.06004 0.04802 0.04802 Angle between quadratic step and forces= 19.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064588 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78067 -0.00008 0.00000 -0.00011 -0.00011 2.78056 R2 2.05923 -0.00002 0.00000 -0.00008 -0.00008 2.05915 R3 2.53210 -0.00002 0.00000 -0.00002 -0.00002 2.53208 R4 2.05923 -0.00002 0.00000 -0.00008 -0.00008 2.05915 R5 2.53210 -0.00002 0.00000 -0.00002 -0.00002 2.53208 R6 2.05193 0.00000 0.00000 0.00002 0.00002 2.05196 R7 2.05453 0.00002 0.00000 0.00003 0.00003 2.05457 R8 2.05193 0.00000 0.00000 0.00002 0.00002 2.05196 R9 2.05453 0.00002 0.00000 0.00003 0.00003 2.05457 A1 2.00442 0.00004 0.00000 0.00019 0.00019 2.00460 A2 2.22175 -0.00010 0.00000 -0.00047 -0.00047 2.22128 A3 2.05702 0.00006 0.00000 0.00028 0.00028 2.05730 A4 2.00442 0.00004 0.00000 0.00019 0.00019 2.00460 A5 2.22175 -0.00010 0.00000 -0.00047 -0.00047 2.22128 A6 2.05702 0.00006 0.00000 0.00028 0.00028 2.05730 A7 2.11459 0.00000 0.00000 0.00005 0.00005 2.11464 A8 2.13834 0.00001 0.00000 0.00006 0.00006 2.13840 A9 2.03026 -0.00001 0.00000 -0.00011 -0.00011 2.03014 A10 2.11459 0.00000 0.00000 0.00005 0.00005 2.11464 A11 2.13834 0.00001 0.00000 0.00006 0.00006 2.13840 A12 2.03026 -0.00001 0.00000 -0.00011 -0.00011 2.03014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-7.993925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3399 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8447 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.2969 -DE/DX = -0.0001 ! ! A3 A(3,1,8) 117.8584 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 114.8447 -DE/DX = 0.0 ! ! A5 A(1,2,5) 127.2969 -DE/DX = -0.0001 ! ! A6 A(4,2,5) 117.8584 -DE/DX = 0.0001 ! ! A7 A(2,5,6) 121.1569 -DE/DX = 0.0 ! ! A8 A(2,5,7) 122.5179 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3252 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.1569 -DE/DX = 0.0 ! ! A11 A(1,8,10) 122.5179 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9998 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RB3LYP|6-31G(d)|C4H6|AJG110|06-Mar-2013|0||#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Buta diene_opt||0,1|C,2.1817713188,-2.3501730286,0.0066676393|C,2.620648744 1,-0.9459678455,-0.0218004156|H,2.9888988396,-3.082278886,0.0035563103 |H,3.700890155,-0.8042352262,-0.0426297315|C,1.8455730053,0.1470359938 ,-0.0246035757|H,2.2784092682,1.1426242682,-0.0468964693|H,0.75984862, 0.0936525151,-0.0049913387|C,0.9223698532,-2.8067878323,0.0352774432|H ,0.7112022845,-3.8717145712,0.0547585726|H,0.0604281115,-2.1441700172, 0.0403707134||Version=EM64W-G09RevC.01|State=1-A|HF=-155.9859496|RMSD= 1.857e-010|RMSF=2.286e-005|ZeroPoint=0.0851216|Thermal=0.0891636|Dipol e=0.0319711,-0.0100006,-0.0004055|DipoleDeriv=0.0178302,-0.215047,0.00 13013,-0.0208132,0.2731564,-0.0050557,-0.001584,-0.0016897,-0.0913796, 0.2109701,0.2579588,-0.0090737,0.0637249,0.0798576,-0.0036491,-0.00618 85,-0.0070156,-0.0912207,-0.0673284,0.092548,0.0017155,0.0705039,-0.05 97344,0.0013146,0.0020431,0.0009326,0.1109436,-0.1411264,-0.0360139,0. 004905,-0.0139698,0.0141244,0.0016812,0.0045775,0.0020634,0.1108828,0. 0581817,0.0266386,-0.0063588,0.0099936,-0.1164576,-0.0026897,-0.006111 4,-0.0029782,-0.2856862,0.0297624,-0.0598725,0.0026608,-0.0423129,-0.0 815029,0.0039045,0.0023999,0.0042089,0.1318478,-0.1000781,-0.0001073,0 .0040646,-0.0394469,0.0462213,0.0019926,0.004649,0.0013108,0.1342237,- 0.0156789,-0.0966145,-0.0032465,-0.0799695,-0.0425362,-0.002229,-0.003 494,-0.0019405,-0.285747,0.0415355,-0.0253199,0.0019431,-0.0428795,-0. 0932857,0.0040895,0.002204,0.0037852,0.1318575,-0.0340682,0.0558297,0. 0020888,0.0951694,-0.019843,0.0006411,0.0015044,0.001323,0.134278|Pola r=47.2795861,4.7207095,60.9332289,-0.6220422,-0.7577258,15.457327|PG=C 01 [X(C4H6)]|NImag=1||0.83295715,0.04550792,0.60493621,-0.01285446,-0. 00784096,0.13058876,-0.12131033,-0.05565170,0.00185152,0.71624090,-0.0 1606269,-0.22486924,0.00269530,-0.12295653,0.72174846,0.00126334,0.003 38146,-0.06225929,-0.00833028,-0.00665611,0.13049277,-0.20501863,0.135 55024,0.00083772,0.00790968,-0.00969793,0.00006174,0.22208197,0.135480 91,-0.18195800,-0.00024607,0.02416374,-0.01950303,-0.00008211,-0.14344 911,0.19405992,0.00083877,-0.00024727,-0.04049179,-0.00044133,0.000504 73,0.00315855,-0.00125615,-0.00000142,0.02665031,-0.00774985,0.0015612 6,0.00016587,-0.32433953,-0.03674309,0.00546595,0.00112155,-0.00031965 ,-0.00002640,0.34721168,-0.03230040,-0.00383061,0.00066368,-0.03667376 ,-0.06253891,0.00096337,0.00020018,0.00095059,-0.00002763,0.03715914,0 .06882724,0.00066892,0.00007676,0.00314566,0.00546491,0.00096459,-0.04 058998,-0.00003412,-0.00001862,-0.00067475,-0.00610868,-0.00127099,0.0 2675328,0.02019430,0.00347705,-0.00029637,-0.26593383,0.19477425,0.000 85080,-0.00022951,-0.00428483,0.00009370,-0.01831708,0.02954945,-0.000 02838,0.71345878,0.00509584,-0.04270632,0.00063636,0.20895756,-0.38573 485,0.00136711,-0.00166209,-0.00419375,0.00011346,-0.00281733,0.005166 24,0.00005187,-0.09157818,0.78137141,-0.00032041,0.00066445,0.00607162 ,0.00064009,0.00161294,-0.04994561,0.00005473,0.00015892,0.00150054,0. 00045245,-0.00050913,0.00537120,-0.00922660,-0.00849556,0.10294814,-0. 00196997,0.00175672,0.00020135,0.01059359,0.02040268,-0.00041254,0.000 21133,0.00090592,-0.00001578,0.00141331,0.00007833,-0.00016461,-0.1074 6256,-0.11097950,0.00298312,0.10509351,0.00415579,-0.00047721,0.000100 74,-0.01277050,-0.02038091,0.00058771,-0.00040317,-0.00119276,0.000025 86,0.00019376,0.00107642,-0.00013844,-0.10658296,-0.29506260,0.0057781 1,0.11417493,0.31395226,0.00016573,0.00014233,0.01114733,0.00008027,0. 00001271,0.00427816,0.00000367,0.00000316,0.00007726,-0.00016632,-0.00 013644,-0.00801127,0.00291780,0.00585431,-0.03061439,-0.00314517,-0.00 632373,0.02164583,-0.00007174,-0.00185688,-0.00010299,-0.01621075,-0.0 0179502,0.00039895,0.00008477,0.00014588,-0.00000501,-0.00028536,0.002 96315,0.00017781,-0.33718371,-0.01674764,0.00547196,-0.00813694,0.0011 6106,0.00016993,0.36074153,-0.00094140,0.00079300,-0.00010844,0.027786 19,0.00854604,-0.00053033,-0.00017914,0.00025602,-0.00000187,0.0029306 3,-0.00364104,0.00018918,-0.01921766,-0.06144304,0.00071336,-0.0265367 6,0.00175237,0.00047348,0.01656173,0.05551246,-0.00011660,-0.00009259, -0.00760127,-0.00004050,-0.00001757,0.00526839,-0.00000018,-0.00000751 ,-0.00007908,0.00017828,0.00018861,0.01250641,0.00550867,0.00067054,-0 .03595266,0.00058141,-0.00000661,0.00265215,-0.00612119,-0.00078805,0. 02190770,-0.49366612,-0.11974393,0.00946949,-0.00421647,-0.03013788,0. 00062611,-0.02320711,-0.00987543,0.00064198,0.00126873,0.00050043,-0.0 0000335,-0.00339537,0.00960630,-0.00007045,-0.00059402,0.00035267,-0.0 0000497,0.00009390,0.00068298,-0.00000438,0.82103265,-0.13392724,-0.15 781520,0.00392414,-0.03175667,-0.01827548,0.00091213,0.02249135,0.0100 6028,-0.00045945,-0.00212231,-0.00569323,0.00014371,-0.00561671,0.0023 5964,0.00007379,0.00023199,0.00021386,-0.00001578,0.00015821,-0.000602 00,0.00001252,0.06369043,0.67370907,0.00968019,0.00367832,-0.05013297, 0.00065017,0.00088410,0.00605153,0.00016113,0.00010148,0.00536718,0.00 003561,0.00009825,0.00150178,0.00015570,-0.00019005,0.00077395,-0.0000 0317,-0.00001788,-0.00057789,0.00000340,0.00000343,0.00042563,-0.01339 587,-0.00958777,0.10303660,-0.00302311,-0.03242441,0.00060829,-0.00424 950,0.00086559,0.00025406,0.00117422,-0.00015133,-0.00015703,-0.000479 25,-0.00139993,0.00003045,-0.00060569,0.00033583,-0.00000451,0.0003501 7,-0.00018037,-0.00001147,0.00041131,-0.00023153,-0.00000597,-0.066450 73,-0.04738778,0.00132748,0.06592435,0.00074876,-0.00675300,0.00015094 ,-0.00153347,0.00180419,0.00016546,-0.00026676,0.00131570,-0.00013402, -0.00009084,-0.00050161,0.00001017,0.00021515,0.00022554,-0.00001567,- 0.00009304,-0.00004379,-0.00000467,-0.00007157,0.00025270,-0.00000446, -0.05178432,-0.33610818,0.00543817,0.05763942,0.35315365,0.00011544,0. 00072583,0.00426696,0.00028969,0.00012390,0.01114545,-0.00015531,-0.00 013602,-0.00801147,0.00001099,0.00003286,0.00007669,-0.00000271,-0.000 01776,-0.00057790,-0.00001277,-0.00000315,-0.00046620,-0.00000834,-0.0 0000169,-0.00013105,0.00139280,0.00536198,-0.03058065,-0.00162628,-0.0 0592630,0.02161360,-0.02034169,0.02182373,0.00011958,0.00151622,0.0013 5061,-0.00017813,-0.00412827,-0.00261610,0.00032725,0.00015582,-0.0000 7659,-0.00000293,-0.00052532,-0.00021079,0.00001962,0.00050159,-0.0001 0122,-0.00000946,0.00055700,-0.00085504,0.00002046,-0.23086547,0.13423 873,0.00138535,0.00694823,-0.00476332,-0.00000351,0.24618191,-0.007757 49,0.01268037,0.00002430,0.00043514,-0.00079627,-0.00010869,-0.0025835 8,0.00020503,0.00022762,0.00024843,0.00018491,-0.00000823,-0.00073556, 0.00001774,0.00001881,0.00005874,0.00016235,-0.00000538,-0.00051893,-0 .00142652,0.00004511,0.13670874,-0.16784877,-0.00040806,0.02293451,-0. 01334520,-0.00015965,-0.14879000,0.17016636,0.00055908,-0.00048832,0.0 0526499,-0.00016453,-0.00012458,-0.00759996,0.00032678,0.00022818,0.01 250325,-0.00000776,-0.00000259,-0.00007902,0.00002740,0.00000971,0.000 42512,-0.00001184,-0.00000261,-0.00013098,0.00001547,0.00005093,0.0010 0378,0.00134864,-0.00036526,-0.03586516,-0.00041502,0.00032037,0.00266 456,-0.00167822,0.00037417,0.02181342||-0.00004095,0.00001811,0.000000 45,-0.00004397,0.00000845,0.00000063,0.00000904,-0.00002574,0.00000022 ,0.00002208,0.00001601,-0.00000061,0.00002505,0.00006372,-0.00000139,0 .00000270,-0.00000637,0.00000005,0.00001770,-0.00000640,-0.00000021,-0 .00001570,-0.00006664,0.00000126,0.00000585,0.00000370,-0.00000016,0.0 0001820,-0.00000482,-0.00000024|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 15:24:55 2013.