Entering Link 1 = C:\G09W\l1.exe PID= 1828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\cisb utadiene_opt_HF_321G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Cisbutadiene_opt_HF_321G ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.25416 -0.40264 -0.00003 C 0.70297 0.80328 0. H 2.34133 -0.55837 -0.00001 H 0.66055 -1.32665 -0.00006 H -0.3842 0.95901 0. C 1.53534 2.09894 0.00004 C 2.86126 2.0989 0.00004 H 0.94176 3.02298 0.00008 H 3.45488 3.02291 0.00008 H 3.45484 1.17486 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0017 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.254162 -0.402638 -0.000034 2 6 0 0.702965 0.803279 0.000000 3 1 0 2.341331 -0.558370 -0.000012 4 1 0 0.660546 -1.326652 -0.000064 5 1 0 -0.384204 0.959011 -0.000003 6 6 0 1.535342 2.098944 0.000036 7 6 0 2.861258 2.098897 0.000036 8 1 0 0.941759 3.022979 0.000084 9 1 0 3.454876 3.022914 0.000081 10 1 0 3.454841 1.174862 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 C 2.973287 2.517311 2.707655 4.071550 3.439820 8 H 3.439833 2.232508 3.845109 4.358712 2.453190 9 H 4.071554 3.535505 3.750410 5.169817 4.358696 10 H 2.707673 2.776850 2.060097 3.750421 3.845108 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486651 -0.520587 -0.000044 2 6 0 -0.769992 0.594963 -0.000010 3 1 0 -1.030052 -1.519440 -0.000022 4 1 0 -2.584914 -0.520591 -0.000074 5 1 0 -1.226591 1.593815 -0.000013 6 6 0 0.770008 0.594968 0.000026 7 6 0 1.486636 -0.520602 0.000026 8 1 0 1.226599 1.593821 0.000074 9 1 0 2.584903 -0.520599 0.000071 10 1 0 1.030045 -1.519455 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9709645 5.8825528 4.5440724 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3232032863 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=1517816. SCF Done: E(RHF) = -154.047536537 A.U. after 10 cycles Convg = 0.7521D-08 -V/T = 2.0044 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18784 -11.18742 -11.17264 -11.17251 -1.08174 Alpha occ. eigenvalues -- -0.99258 -0.82736 -0.72130 -0.66490 -0.61323 Alpha occ. eigenvalues -- -0.57932 -0.51448 -0.47617 -0.43813 -0.32777 Alpha virt. eigenvalues -- 0.12658 0.26742 0.27061 0.27726 0.32742 Alpha virt. eigenvalues -- 0.36291 0.38336 0.39395 0.51011 0.55758 Alpha virt. eigenvalues -- 0.66635 0.84441 0.92233 0.94438 0.96366 Alpha virt. eigenvalues -- 1.03941 1.08181 1.10912 1.11376 1.12420 Alpha virt. eigenvalues -- 1.13622 1.28848 1.30170 1.36291 1.39331 Alpha virt. eigenvalues -- 1.43671 1.50719 1.58684 1.66978 1.68535 Alpha virt. eigenvalues -- 1.80741 1.97302 2.21671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196665 0.540980 0.395934 0.390743 -0.033484 -0.081791 2 C 0.540980 5.201310 -0.051546 -0.045708 0.394845 0.326580 3 H 0.395934 -0.051546 0.465411 -0.022464 0.001750 -0.002414 4 H 0.390743 -0.045708 -0.022464 0.463173 -0.001929 0.002276 5 H -0.033484 0.394845 0.001750 -0.001929 0.442545 -0.034868 6 C -0.081791 0.326580 -0.002414 0.002276 -0.034868 5.201306 7 C -0.007339 -0.081799 -0.000175 -0.000007 0.001660 0.540979 8 H 0.001660 -0.034867 0.000074 -0.000032 0.000260 0.394846 9 H -0.000007 0.002276 -0.000036 0.000000 -0.000032 -0.045712 10 H -0.000175 -0.002414 0.003789 -0.000036 0.000074 -0.051542 7 8 9 10 1 C -0.007339 0.001660 -0.000007 -0.000175 2 C -0.081799 -0.034867 0.002276 -0.002414 3 H -0.000175 0.000074 -0.000036 0.003789 4 H -0.000007 -0.000032 0.000000 -0.000036 5 H 0.001660 0.000260 -0.000032 0.000074 6 C 0.540979 0.394846 -0.045712 -0.051542 7 C 5.196666 -0.033481 0.390742 0.395934 8 H -0.033481 0.442535 -0.001929 0.001750 9 H 0.390742 -0.001929 0.463181 -0.022464 10 H 0.395934 0.001750 -0.022464 0.465401 Mulliken atomic charges: 1 1 C -0.403186 2 C -0.249656 3 H 0.209677 4 H 0.213983 5 H 0.229178 6 C -0.249662 7 C -0.403181 8 H 0.229184 9 H 0.213980 10 H 0.209683 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020474 2 C -0.020478 6 C -0.020478 7 C 0.020482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 305.3458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0371 Z= 0.0000 Tot= 0.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2315 YY= -22.2733 ZZ= -29.5925 XY= 0.0001 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8009 YY= 2.7591 ZZ= -4.5600 XY= 0.0001 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.9257 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.6893 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0040 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3187 YYYY= -95.0548 ZZZZ= -31.2720 XXXY= 0.0005 XXXZ= -0.0014 YYYX= 0.0001 YYYZ= -0.0003 ZZZX= -0.0036 ZZZY= -0.0007 XXYY= -61.3276 XXZZ= -59.3510 YYZZ= -24.6095 XXYZ= 0.0000 YYXZ= -0.0009 ZZXY= 0.0000 N-N= 1.043232032863D+02 E-N=-5.661936579782D+02 KE= 1.533669662485D+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 -0.002991918 -0.012912118 0.000002075 2 6 0.009849920 0.019040272 -0.000001634 3 1 -0.018853984 0.003486466 -0.000001328 4 1 0.007180475 0.016412531 0.000000358 5 1 0.017263229 -0.006645341 -0.000000389 6 6 -0.013219085 -0.016889750 0.000002549 7 6 0.010500516 0.008104323 -0.000000978 8 1 0.013221790 -0.012936342 -0.000000978 9 1 -0.011940387 -0.013355937 -0.000001002 10 1 -0.011010555 0.015695896 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.019040272 RMS 0.010539807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023034763 RMS 0.010830383 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 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.25572531D-02 EMin= 2.36824094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10380602 RMS(Int)= 0.00340237 Iteration 2 RMS(Cart)= 0.00492553 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01245 0.00000 -0.02017 -0.02017 2.48545 R2 2.07542 -0.01916 0.00000 -0.05453 -0.05453 2.02089 R3 2.07542 -0.01769 0.00000 -0.05035 -0.05035 2.02506 R4 2.07542 -0.01803 0.00000 -0.05133 -0.05133 2.02410 R5 2.91018 -0.02303 0.00000 -0.07736 -0.07736 2.83281 R6 2.50562 -0.01245 0.00000 -0.02017 -0.02017 2.48545 R7 2.07542 -0.01803 0.00000 -0.05132 -0.05132 2.02409 R8 2.07542 -0.01769 0.00000 -0.05036 -0.05036 2.02507 R9 2.07542 -0.01916 0.00000 -0.05453 -0.05453 2.02089 A1 2.14180 0.00088 0.00000 0.00511 0.00511 2.14691 A2 2.14183 -0.00338 0.00000 -0.01957 -0.01957 2.12226 A3 1.99956 0.00250 0.00000 0.01446 0.01446 2.01402 A4 2.14180 -0.01299 0.00000 -0.06227 -0.06227 2.07953 A5 2.14183 0.01741 0.00000 0.07486 0.07486 2.21670 A6 1.99956 -0.00442 0.00000 -0.01259 -0.01259 1.98696 A7 2.14180 0.01742 0.00000 0.07490 0.07490 2.21670 A8 1.99956 -0.00442 0.00000 -0.01260 -0.01260 1.98696 A9 2.14183 -0.01300 0.00000 -0.06230 -0.06230 2.07953 A10 2.14180 -0.00337 0.00000 -0.01954 -0.01954 2.12226 A11 2.14183 0.00088 0.00000 0.00507 0.00507 2.14691 A12 1.99956 0.00250 0.00000 0.01446 0.01446 2.01402 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.023035 0.000450 NO RMS Force 0.010830 0.000300 NO Maximum Displacement 0.236507 0.001800 NO RMS Displacement 0.102061 0.001200 NO Predicted change in Energy=-6.552447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215457 -0.442609 -0.000029 2 6 0 0.759706 0.791148 -0.000001 3 1 0 2.258561 -0.678341 -0.000016 4 1 0 0.553802 -1.285566 -0.000064 5 1 0 -0.298579 0.956375 -0.000011 6 6 0 1.569963 2.052365 0.000046 7 6 0 2.881523 2.150727 0.000037 8 1 0 0.979758 2.946189 0.000086 9 1 0 3.373146 3.102921 0.000073 10 1 0 3.529537 1.300016 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315243 0.000000 3 H 1.069409 2.099038 0.000000 4 H 1.071617 2.086896 1.809675 0.000000 5 H 2.061423 1.071106 3.035006 2.398511 0.000000 6 C 2.520034 1.499061 2.816189 3.489178 2.166250 7 C 3.082397 2.520032 2.896844 4.150469 3.396988 8 H 3.396985 2.166247 3.843508 4.253138 2.365059 9 H 4.150471 3.489178 3.942111 5.216082 4.253142 10 H 2.896845 2.816187 2.351441 3.942110 3.843509 6 7 8 9 10 6 C 0.000000 7 C 1.315244 0.000000 8 H 1.071104 2.061425 0.000000 9 H 2.086897 1.071618 2.398515 0.000000 10 H 2.099038 1.069407 3.035006 1.809675 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541199 -0.495187 -0.000041 2 6 0 -0.749530 0.555111 -0.000014 3 1 0 -1.175720 -1.500204 -0.000029 4 1 0 -2.608041 -0.394138 -0.000077 5 1 0 -1.182531 1.534794 -0.000023 6 6 0 0.749531 0.555112 0.000033 7 6 0 1.541198 -0.495187 0.000025 8 1 0 1.182527 1.534795 0.000074 9 1 0 2.608042 -0.394138 0.000061 10 1 0 1.175721 -1.500203 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0990390 5.6275004 4.4853182 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.2325329054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1517816. SCF Done: E(RHF) = -154.053545476 A.U. after 10 cycles Convg = 0.5899D-08 -V/T = 2.0020 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 0.001035763 -0.004283975 0.000000005 2 6 0.006461150 0.014028501 0.000000445 3 1 0.003402676 0.000556673 0.000000002 4 1 -0.001652606 -0.000102114 0.000000024 5 1 -0.002942204 -0.000385379 -0.000000217 6 6 -0.010072489 -0.011710058 -0.000000454 7 6 0.004326121 0.000841421 -0.000000415 8 1 -0.000872668 0.002837532 0.000000405 9 1 -0.000594496 0.001544523 0.000000138 10 1 0.000908752 -0.003327123 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.014028501 RMS 0.004331500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011664435 RMS 0.002759220 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= -6.01D-03 DEPred=-6.55D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2650D-01 Trust test= 9.17D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01718 0.01718 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15439 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.22000 0.22838 Eigenvalues --- 0.25471 0.33817 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39397 0.60481 0.63120 RFO step: Lambda=-7.53543929D-04 EMin= 2.36824095D-03 Quartic linear search produced a step of -0.03859. Iteration 1 RMS(Cart)= 0.01970333 RMS(Int)= 0.00005188 Iteration 2 RMS(Cart)= 0.00007309 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48545 0.00456 0.00078 0.00525 0.00602 2.49147 R2 2.02089 0.00320 0.00210 0.00365 0.00576 2.02665 R3 2.02506 0.00110 0.00194 -0.00187 0.00008 2.02514 R4 2.02410 0.00285 0.00198 0.00298 0.00496 2.02906 R5 2.83281 -0.01166 0.00299 -0.04688 -0.04390 2.78892 R6 2.48545 0.00456 0.00078 0.00525 0.00602 2.49147 R7 2.02409 0.00285 0.00198 0.00299 0.00497 2.02906 R8 2.02507 0.00110 0.00194 -0.00187 0.00007 2.02514 R9 2.02089 0.00320 0.00210 0.00366 0.00576 2.02665 A1 2.14691 -0.00091 -0.00020 -0.00491 -0.00511 2.14180 A2 2.12226 -0.00080 0.00076 -0.00673 -0.00598 2.11628 A3 2.01402 0.00171 -0.00056 0.01165 0.01109 2.02511 A4 2.07953 0.00054 0.00240 -0.00523 -0.00283 2.07670 A5 2.21670 -0.00277 -0.00289 -0.00460 -0.00749 2.20921 A6 1.98696 0.00223 0.00049 0.00983 0.01032 1.99728 A7 2.21670 -0.00277 -0.00289 -0.00460 -0.00749 2.20921 A8 1.98696 0.00223 0.00049 0.00984 0.01032 1.99728 A9 2.07953 0.00054 0.00240 -0.00524 -0.00284 2.07669 A10 2.12226 -0.00080 0.00075 -0.00673 -0.00597 2.11628 A11 2.14691 -0.00091 -0.00020 -0.00492 -0.00511 2.14179 A12 2.01402 0.00171 -0.00056 0.01165 0.01109 2.02511 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D6 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D7 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D8 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.011664 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.050979 0.001800 NO RMS Displacement 0.019743 0.001200 NO Predicted change in Energy=-3.877790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227498 -0.429424 -0.000023 2 6 0 0.761393 0.803868 -0.000006 3 1 0 2.276469 -0.652628 0.000003 4 1 0 0.567093 -1.273411 -0.000064 5 1 0 -0.301140 0.958543 -0.000031 6 6 0 1.559094 2.045541 0.000048 7 6 0 2.874535 2.134296 0.000030 8 1 0 0.976723 2.947620 0.000107 9 1 0 3.367615 3.085780 0.000075 10 1 0 3.513595 1.273039 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318432 0.000000 3 H 1.072455 2.101627 0.000000 4 H 1.071657 2.086346 1.818609 0.000000 5 H 2.064749 1.073732 3.039727 2.394880 0.000000 6 C 2.497080 1.475833 2.791907 3.464031 2.154539 7 C 3.047194 2.497081 2.850373 4.115429 3.386342 8 H 3.386342 2.154539 3.827678 4.240860 2.364183 9 H 4.115429 3.464032 3.894392 5.181262 4.240861 10 H 2.850371 2.791906 2.288814 3.894391 3.827677 6 7 8 9 10 6 C 0.000000 7 C 1.318432 0.000000 8 H 1.073733 2.064748 0.000000 9 H 2.086347 1.071657 2.394880 0.000000 10 H 2.101626 1.072455 3.039726 1.818609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523597 -0.499008 -0.000035 2 6 0 -0.737916 0.559750 -0.000018 3 1 0 -1.144408 -1.502191 -0.000009 4 1 0 -2.590631 -0.399567 -0.000076 5 1 0 -1.182091 1.537303 -0.000043 6 6 0 0.737916 0.559750 0.000036 7 6 0 1.523597 -0.499007 0.000018 8 1 0 1.182091 1.537303 0.000096 9 1 0 2.590631 -0.399568 0.000063 10 1 0 1.144407 -1.502190 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8588845 5.7583216 4.5576836 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6461119036 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1517816. SCF Done: E(RHF) = -154.053912695 A.U. after 10 cycles Convg = 0.1321D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002255 -0.001677988 -0.000000134 2 6 -0.000257850 0.000986031 -0.000000037 3 1 0.000533602 0.000043644 0.000000255 4 1 -0.000581662 -0.000664091 -0.000000086 5 1 -0.001065207 -0.000825536 -0.000000027 6 6 -0.001004327 -0.000174752 0.000000097 7 6 0.001525366 0.000698865 0.000000203 8 1 0.000307968 0.001311902 -0.000000001 9 1 0.000362128 0.000805230 0.000000055 10 1 0.000182237 -0.000503306 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677988 RMS 0.000670147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002541050 RMS 0.000862456 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.67D-04 DEPred=-3.88D-04 R= 9.47D-01 SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.4853D-01 1.5948D-01 Trust test= 9.47D-01 RLast= 5.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01709 0.01709 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.13496 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16192 0.22000 0.22687 Eigenvalues --- 0.33140 0.33831 0.33875 0.33875 0.33875 Eigenvalues --- 0.34995 0.38546 0.60109 0.60481 RFO step: Lambda=-6.52771134D-05 EMin= 2.36824085D-03 Quartic linear search produced a step of -0.06239. Iteration 1 RMS(Cart)= 0.00561590 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000896 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 2.49147 0.00213 -0.00038 0.00398 0.00360 2.49508 R2 2.02665 0.00051 -0.00036 0.00205 0.00169 2.02834 R3 2.02514 0.00088 0.00000 0.00231 0.00230 2.02744 R4 2.02906 0.00094 -0.00031 0.00309 0.00278 2.03184 R5 2.78892 0.00254 0.00274 0.00226 0.00500 2.79392 R6 2.49147 0.00213 -0.00038 0.00398 0.00360 2.49508 R7 2.02906 0.00094 -0.00031 0.00309 0.00278 2.03184 R8 2.02514 0.00088 0.00000 0.00231 0.00230 2.02744 R9 2.02665 0.00051 -0.00036 0.00205 0.00169 2.02834 A1 2.14180 -0.00017 0.00032 -0.00167 -0.00135 2.14044 A2 2.11628 0.00004 0.00037 -0.00063 -0.00026 2.11602 A3 2.02511 0.00014 -0.00069 0.00230 0.00161 2.02672 A4 2.07670 -0.00130 0.00018 -0.00746 -0.00729 2.06941 A5 2.20921 0.00063 0.00047 0.00178 0.00225 2.21146 A6 1.99728 0.00067 -0.00064 0.00568 0.00504 2.00232 A7 2.20921 0.00063 0.00047 0.00178 0.00225 2.21146 A8 1.99728 0.00067 -0.00064 0.00568 0.00504 2.00232 A9 2.07669 -0.00130 0.00018 -0.00746 -0.00728 2.06941 A10 2.11628 0.00004 0.00037 -0.00063 -0.00026 2.11602 A11 2.14179 -0.00017 0.00032 -0.00167 -0.00135 2.14044 A12 2.02511 0.00014 -0.00069 0.00230 0.00161 2.02672 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00006 0.00000 0.00000 0.00008 0.00007 0.00013 D6 -3.14154 0.00000 0.00000 0.00007 0.00007 -3.14147 D7 -3.14154 0.00000 0.00000 0.00007 0.00007 -3.14147 D8 0.00005 0.00000 0.00000 0.00007 0.00007 0.00012 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 0.00001 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.012123 0.001800 NO RMS Displacement 0.005618 0.001200 NO Predicted change in Energy=-3.422333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224920 -0.433520 -0.000009 2 6 0 0.760918 0.802601 -0.000018 3 1 0 2.274565 -0.657850 0.000064 4 1 0 0.561646 -1.276807 -0.000072 5 1 0 -0.303839 0.952128 -0.000085 6 6 0 1.560049 2.046500 0.000061 7 6 0 2.877189 2.138344 0.000016 8 1 0 0.981436 2.952741 0.000161 9 1 0 3.368438 3.092146 0.000082 10 1 0 3.517554 1.276943 -0.000091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320339 0.000000 3 H 1.073349 2.103342 0.000000 4 H 1.072877 2.088935 1.821318 0.000000 5 H 2.063279 1.075204 3.039769 2.391070 0.000000 6 C 2.502561 1.478477 2.797149 3.470040 2.161418 7 C 3.056874 2.502561 2.860395 4.126136 3.395003 8 H 3.395003 2.161418 3.835173 4.250330 2.377895 9 H 4.126136 3.470040 3.906281 5.192864 4.250329 10 H 2.860394 2.797149 2.299662 3.906281 3.835173 6 7 8 9 10 6 C 0.000000 7 C 1.320339 0.000000 8 H 1.075205 2.063279 0.000000 9 H 2.088935 1.072877 2.391070 0.000000 10 H 2.103342 1.073350 3.039769 1.821318 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528437 -0.498943 -0.000021 2 6 0 -0.739239 0.559575 -0.000030 3 1 0 -1.149831 -1.503302 0.000052 4 1 0 -2.596432 -0.396710 -0.000084 5 1 0 -1.188947 1.536216 -0.000097 6 6 0 0.739238 0.559575 0.000049 7 6 0 1.528437 -0.498942 0.000004 8 1 0 1.188948 1.536216 0.000149 9 1 0 2.596432 -0.396710 0.000070 10 1 0 1.149831 -1.503302 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8691120 5.7244118 4.5368545 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4661512127 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) 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=1517816. SCF Done: E(RHF) = -154.053942561 A.U. after 9 cycles Convg = 0.1202D-08 -V/T = 2.0021 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 0.000157478 0.000297336 0.000000192 2 6 -0.000144562 -0.000329996 -0.000000181 3 1 -0.000125420 -0.000001956 0.000000372 4 1 0.000045281 0.000127066 -0.000000220 5 1 0.000155970 0.000045664 0.000000018 6 6 0.000239962 0.000268932 0.000000140 7 6 -0.000204910 -0.000267185 -0.000000217 8 1 0.000023318 -0.000160970 0.000000009 9 1 -0.000096721 -0.000093895 0.000000237 10 1 -0.000050394 0.000115006 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329996 RMS 0.000142246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000368321 RMS 0.000134566 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.99D-05 DEPred=-3.42D-05 R= 8.73D-01 SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8257D-02 Trust test= 8.73D-01 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01700 0.01700 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.13271 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16278 0.22000 0.23141 Eigenvalues --- 0.33410 0.33829 0.33875 0.33875 0.33875 Eigenvalues --- 0.36530 0.38911 0.60481 0.63838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.02352224D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88829 0.11171 Iteration 1 RMS(Cart)= 0.00105527 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49508 -0.00037 -0.00040 -0.00014 -0.00054 2.49454 R2 2.02834 -0.00012 -0.00019 -0.00015 -0.00033 2.02800 R3 2.02744 -0.00013 -0.00026 -0.00003 -0.00029 2.02715 R4 2.03184 -0.00015 -0.00031 -0.00007 -0.00038 2.03146 R5 2.79392 -0.00016 -0.00056 0.00053 -0.00003 2.79389 R6 2.49508 -0.00037 -0.00040 -0.00014 -0.00054 2.49454 R7 2.03184 -0.00015 -0.00031 -0.00007 -0.00038 2.03146 R8 2.02744 -0.00013 -0.00026 -0.00003 -0.00029 2.02715 R9 2.02834 -0.00012 -0.00019 -0.00015 -0.00033 2.02800 A1 2.14044 0.00007 0.00015 0.00025 0.00040 2.14084 A2 2.11602 -0.00008 0.00003 -0.00040 -0.00037 2.11566 A3 2.02672 0.00001 -0.00018 0.00015 -0.00003 2.02669 A4 2.06941 0.00018 0.00081 -0.00003 0.00079 2.07020 A5 2.21146 -0.00023 -0.00025 -0.00058 -0.00083 2.21062 A6 2.00232 0.00005 -0.00056 0.00061 0.00005 2.00237 A7 2.21146 -0.00023 -0.00025 -0.00058 -0.00083 2.21062 A8 2.00232 0.00004 -0.00056 0.00061 0.00005 2.00237 A9 2.06941 0.00018 0.00081 -0.00003 0.00079 2.07020 A10 2.11602 -0.00008 0.00003 -0.00040 -0.00037 2.11566 A11 2.14044 0.00007 0.00015 0.00025 0.00040 2.14084 A12 2.02672 0.00001 -0.00018 0.00015 -0.00003 2.02669 D1 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00013 0.00000 -0.00001 0.00014 0.00014 0.00027 D6 -3.14147 0.00000 -0.00001 0.00014 0.00013 -3.14133 D7 -3.14147 0.00000 -0.00001 0.00014 0.00013 -3.14134 D8 0.00012 0.00000 -0.00001 0.00014 0.00013 0.00025 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-7.244632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225572 -0.432677 0.000018 2 6 0 0.760640 0.802789 -0.000040 3 1 0 2.275142 -0.656514 0.000177 4 1 0 0.562789 -1.276153 -0.000087 5 1 0 -0.303924 0.952236 -0.000182 6 6 0 1.559763 2.046675 0.000083 7 6 0 2.876693 2.137399 -0.000010 8 1 0 0.981302 2.952773 0.000258 9 1 0 3.368319 3.090835 0.000098 10 1 0 3.516579 1.275862 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320052 0.000000 3 H 1.073173 2.103160 0.000000 4 H 1.072723 2.088335 1.821018 0.000000 5 H 2.063333 1.075002 3.039681 2.391006 0.000000 6 C 2.501773 1.478461 2.796247 3.469170 2.161278 7 C 3.054749 2.501773 2.857939 4.123893 3.394250 8 H 3.394250 2.161278 3.834185 4.249584 2.377804 9 H 4.123893 3.469170 3.903544 5.190528 4.249584 10 H 2.857939 2.796247 2.296790 3.903544 3.834185 6 7 8 9 10 6 C 0.000000 7 C 1.320052 0.000000 8 H 1.075002 2.063333 0.000000 9 H 2.088335 1.072723 2.391006 0.000000 10 H 2.103160 1.073173 3.039681 1.821018 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527374 -0.499117 0.000006 2 6 0 -0.739231 0.559830 -0.000052 3 1 0 -1.148395 -1.503146 0.000165 4 1 0 -2.595264 -0.397398 -0.000099 5 1 0 -1.188902 1.536265 -0.000194 6 6 0 0.739231 0.559830 0.000071 7 6 0 1.527374 -0.499116 -0.000023 8 1 0 1.188902 1.536265 0.000246 9 1 0 2.595264 -0.397398 0.000086 10 1 0 1.148395 -1.503146 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8582902 5.7307269 4.5403535 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4909759299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) 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=1517816. SCF Done: E(RHF) = -154.053943289 A.U. after 8 cycles Convg = 0.2625D-08 -V/T = 2.0021 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 0.000032784 -0.000012265 0.000000355 2 6 -0.000027831 0.000020070 -0.000000462 3 1 -0.000010510 -0.000003874 0.000000708 4 1 -0.000004872 -0.000004795 -0.000000359 5 1 0.000011334 0.000002268 -0.000000078 6 6 -0.000029816 0.000016981 0.000000493 7 6 0.000024770 -0.000024727 -0.000000345 8 1 0.000002652 -0.000011253 0.000000056 9 1 0.000002335 0.000006425 0.000000352 10 1 -0.000000847 0.000011172 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032784 RMS 0.000013439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025723 RMS 0.000008080 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= -7.28D-07 DEPred=-7.24D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.14D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.01701 0.01701 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.13165 0.15806 0.16000 Eigenvalues --- 0.16000 0.16000 0.16236 0.22000 0.23233 Eigenvalues --- 0.33157 0.33825 0.33875 0.33875 0.33875 Eigenvalues --- 0.36127 0.38788 0.60481 0.66858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.40549584D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99964 -0.00058 0.00094 Iteration 1 RMS(Cart)= 0.00017173 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49454 0.00003 0.00000 0.00004 0.00004 2.49458 R2 2.02800 -0.00001 0.00000 -0.00003 -0.00003 2.02797 R3 2.02715 0.00001 0.00000 0.00002 0.00002 2.02717 R4 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R5 2.79389 0.00000 0.00000 0.00000 0.00000 2.79388 R6 2.49454 0.00003 0.00000 0.00004 0.00004 2.49458 R7 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R8 2.02715 0.00001 0.00000 0.00002 0.00002 2.02717 R9 2.02800 -0.00001 0.00000 -0.00003 -0.00003 2.02797 A1 2.14084 0.00001 0.00000 0.00006 0.00006 2.14090 A2 2.11566 -0.00001 0.00000 -0.00003 -0.00003 2.11562 A3 2.02669 0.00000 0.00000 -0.00002 -0.00002 2.02666 A4 2.07020 0.00001 0.00001 0.00003 0.00003 2.07023 A5 2.21062 0.00000 0.00000 -0.00001 -0.00002 2.21060 A6 2.00237 0.00000 0.00000 -0.00001 -0.00002 2.00235 A7 2.21062 0.00000 0.00000 -0.00001 -0.00002 2.21060 A8 2.00237 0.00000 0.00000 -0.00001 -0.00002 2.00235 A9 2.07020 0.00001 0.00001 0.00003 0.00003 2.07023 A10 2.11566 -0.00001 0.00000 -0.00003 -0.00003 2.11562 A11 2.14084 0.00001 0.00000 0.00006 0.00006 2.14090 A12 2.02669 0.00000 0.00000 -0.00002 -0.00002 2.02666 D1 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14155 D2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D3 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 0.00027 0.00000 0.00000 0.00033 0.00033 0.00059 D6 -3.14133 0.00000 0.00000 0.00031 0.00031 -3.14102 D7 -3.14134 0.00000 0.00000 0.00031 0.00031 -3.14102 D8 0.00025 0.00000 0.00000 0.00030 0.00030 0.00055 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D11 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D12 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14155 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.347311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3201 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0727 -DE/DX = 0.0 ! ! R4 R(2,5) 1.075 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3201 -DE/DX = 0.0 ! ! R7 R(6,8) 1.075 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0727 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.6613 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2182 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1206 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6136 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.6593 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7272 -DE/DX = 0.0 ! ! A7 A(2,6,7) 126.6593 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.7272 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6136 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.2182 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.6613 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1206 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9988 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0007 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0008 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9998 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0153 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9852 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9853 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0143 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -179.9997 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0007 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0008 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225572 -0.432677 0.000018 2 6 0 0.760640 0.802789 -0.000040 3 1 0 2.275142 -0.656514 0.000177 4 1 0 0.562789 -1.276153 -0.000087 5 1 0 -0.303924 0.952236 -0.000182 6 6 0 1.559763 2.046675 0.000083 7 6 0 2.876693 2.137399 -0.000010 8 1 0 0.981302 2.952773 0.000258 9 1 0 3.368319 3.090835 0.000098 10 1 0 3.516579 1.275862 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320052 0.000000 3 H 1.073173 2.103160 0.000000 4 H 1.072723 2.088335 1.821018 0.000000 5 H 2.063333 1.075002 3.039681 2.391006 0.000000 6 C 2.501773 1.478461 2.796247 3.469170 2.161278 7 C 3.054749 2.501773 2.857939 4.123893 3.394250 8 H 3.394250 2.161278 3.834185 4.249584 2.377804 9 H 4.123893 3.469170 3.903544 5.190528 4.249584 10 H 2.857939 2.796247 2.296790 3.903544 3.834185 6 7 8 9 10 6 C 0.000000 7 C 1.320052 0.000000 8 H 1.075002 2.063333 0.000000 9 H 2.088335 1.072723 2.391006 0.000000 10 H 2.103160 1.073173 3.039681 1.821018 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527374 -0.499117 0.000006 2 6 0 -0.739231 0.559830 -0.000052 3 1 0 -1.148395 -1.503146 0.000165 4 1 0 -2.595264 -0.397398 -0.000099 5 1 0 -1.188902 1.536265 -0.000194 6 6 0 0.739231 0.559830 0.000071 7 6 0 1.527374 -0.499116 -0.000023 8 1 0 1.188902 1.536265 0.000246 9 1 0 2.595264 -0.397398 0.000086 10 1 0 1.148395 -1.503146 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8582902 5.7307269 4.5403535 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17783 -11.17731 -11.16571 -11.16563 -1.09057 Alpha occ. eigenvalues -- -1.00018 -0.84107 -0.72718 -0.67653 -0.61704 Alpha occ. eigenvalues -- -0.58719 -0.51515 -0.48954 -0.44450 -0.32536 Alpha virt. eigenvalues -- 0.12362 0.27048 0.28341 0.28714 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38741 0.40188 0.51439 0.57168 Alpha virt. eigenvalues -- 0.66830 0.83500 0.90952 0.96423 0.97086 Alpha virt. eigenvalues -- 1.03803 1.08825 1.10727 1.12659 1.13213 Alpha virt. eigenvalues -- 1.14094 1.31379 1.32314 1.38044 1.40609 Alpha virt. eigenvalues -- 1.44622 1.49708 1.60662 1.68679 1.69150 Alpha virt. eigenvalues -- 1.83643 1.97930 2.22947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193067 0.541609 0.398293 0.396529 -0.040387 -0.080306 2 C 0.541609 5.209051 -0.052825 -0.050345 0.401725 0.319375 3 H 0.398293 -0.052825 0.460347 -0.021432 0.002144 -0.001506 4 H 0.396529 -0.050345 -0.021432 0.457742 -0.002513 0.002446 5 H -0.040387 0.401725 0.002144 -0.002513 0.446993 -0.038509 6 C -0.080306 0.319375 -0.001506 0.002446 -0.038509 5.209051 7 C -0.003572 -0.080306 0.000690 -0.000039 0.001918 0.541609 8 H 0.001918 -0.038509 0.000058 -0.000041 -0.000475 0.401725 9 H -0.000039 0.002446 -0.000031 0.000000 -0.000041 -0.050345 10 H 0.000690 -0.001506 0.002517 -0.000031 0.000058 -0.052825 7 8 9 10 1 C -0.003572 0.001918 -0.000039 0.000690 2 C -0.080306 -0.038509 0.002446 -0.001506 3 H 0.000690 0.000058 -0.000031 0.002517 4 H -0.000039 -0.000041 0.000000 -0.000031 5 H 0.001918 -0.000475 -0.000041 0.000058 6 C 0.541609 0.401725 -0.050345 -0.052825 7 C 5.193067 -0.040387 0.396529 0.398293 8 H -0.040387 0.446993 -0.002513 0.002144 9 H 0.396529 -0.002513 0.457742 -0.021432 10 H 0.398293 0.002144 -0.021432 0.460347 Mulliken atomic charges: 1 1 C -0.407802 2 C -0.250715 3 H 0.211746 4 H 0.217683 5 H 0.229088 6 C -0.250715 7 C -0.407802 8 H 0.229087 9 H 0.217683 10 H 0.211746 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021628 2 C -0.021628 6 C -0.021628 7 C 0.021628 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 304.7815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0341 Z= 0.0000 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9057 YY= -22.5253 ZZ= -29.2819 XY= 0.0000 XZ= 0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9986 YY= 2.3790 ZZ= -4.3776 XY= 0.0000 XZ= 0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2891 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2976 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.2533 YYYY= -89.2185 ZZZZ= -30.8466 XXXY= 0.0000 XXXZ= 0.0018 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0020 ZZZY= -0.0006 XXYY= -61.6183 XXZZ= -59.8791 YYZZ= -23.0582 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.054909759299D+02 E-N=-5.688204289925D+02 KE= 1.537321794864D+02 1|1|UNPC-CHWS-276|FOpt|RHF|3-21G|C4H6|LKB110|05-Feb-2013|0||# opt hf/3 -21g geom=connectivity||Cisbutadiene_opt_HF_321G||0,1|C,1.2255723941,- 0.4326767213,0.0000176771|C,0.7606401031,0.8027889704,-0.0000399788|H, 2.2751422013,-0.6565139827,0.0001768051|H,0.5627886977,-1.2761530261,- 0.0000867255|H,-0.3039235487,0.9522363972,-0.0001821134|C,1.5597626187 ,2.0466745747,0.0000828182|C,2.876693353,2.1373993039,-0.0000104813|H, 0.9813019238,2.9527725428,0.0002583072|H,3.3683185573,3.0908347554,0.0 000976799|H,3.5165788498,1.2758620456,-0.0002034786||Version=EM64W-G09 RevC.01|State=1-A|HF=-154.0539433|RMSD=2.625e-009|RMSF=1.344e-005|Dipo le=-0.0112956,0.0072567,0.0000005|Quadrupole=1.6861106,1.5685277,-3.25 46382,-0.128629,0.0001309,0.0003611|PG=C01 [X(C4H6)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:51:27 2013.