Entering Link 1 = C:\G09W\l1.exe PID= 4356. 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 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\cis-buadiene init ial opt.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; ------------------------- cis-butadiene initial opt ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.94128 2.50086 -0.5761 C 1.37028 1.41788 0.37958 H 0.58606 3.39752 -0.01322 H 1.7923 2.8095 -1.23035 C 1.92787 0.01003 0.37974 H 2.1275 1.95666 1.0085 C 2.35682 -1.07321 -0.57569 H 2.84856 0.13596 1.00873 H 2.712 -1.96983 -0.01279 H 3.18827 -0.71534 -1.23006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,3) 1.1167 estimate D2E/DX2 ! ! R3 R(1,4) 1.1169 estimate D2E/DX2 ! ! R4 R(2,5) 1.5142 estimate D2E/DX2 ! ! R5 R(2,6) 1.1221 estimate D2E/DX2 ! ! R6 R(5,7) 1.5067 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(7,9) 1.1167 estimate D2E/DX2 ! ! R9 R(7,10) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3651 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.684 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.4063 estimate D2E/DX2 ! ! A4 A(1,2,5) 140.64 estimate D2E/DX2 ! ! A5 A(1,2,6) 101.684 estimate D2E/DX2 ! ! A6 A(5,2,6) 101.4115 estimate D2E/DX2 ! ! A7 A(2,5,7) 140.64 estimate D2E/DX2 ! ! A8 A(2,5,8) 101.4109 estimate D2E/DX2 ! ! A9 A(7,5,8) 101.6855 estimate D2E/DX2 ! ! A10 A(5,7,9) 110.375 estimate D2E/DX2 ! ! A11 A(5,7,10) 110.6753 estimate D2E/DX2 ! ! A12 A(9,7,10) 108.4105 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9928 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -55.2083 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -59.9967 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 64.8023 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 124.8811 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -124.8789 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 0.0021 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 179.9992 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 59.9826 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 55.1987 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -64.8179 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 0.941285 2.500862 -0.576098 2 6 0 1.370281 1.417879 0.379575 3 1 0 0.586057 3.397516 -0.013222 4 1 0 1.792295 2.809496 -1.230353 5 6 0 1.927872 0.010028 0.379739 6 1 0 2.127503 1.956657 1.008495 7 6 0 2.356824 -1.073207 -0.575692 8 1 0 2.848557 0.135964 1.008726 9 1 0 2.711999 -1.969832 -0.012786 10 1 0 3.188268 -0.715340 -1.230059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506718 0.000000 3 H 1.116693 2.165238 0.000000 4 H 1.116926 2.169462 1.811680 0.000000 5 C 2.844509 1.514250 3.664690 3.232305 0.000000 6 H 2.052853 1.122144 2.344363 2.419120 2.055371 7 C 3.844180 2.844524 4.841420 3.977770 1.506734 8 H 3.426674 2.055344 4.098903 3.643753 1.122117 9 H 4.841472 3.664798 5.773046 5.017001 2.165359 10 H 3.977505 3.232124 5.016749 3.791201 2.169380 6 7 8 9 10 6 H 0.000000 7 C 3.426706 0.000000 8 H 1.958275 2.052870 0.000000 9 H 4.099021 1.116669 2.344464 0.000000 10 H 3.643613 1.116944 2.419149 1.811723 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 -1.922075 0.480731 -0.124597 2 6 0 -0.757125 -0.474791 -0.116417 3 1 0 -2.886475 -0.082220 -0.119910 4 1 0 -1.895721 1.142649 0.774678 5 6 0 0.757125 -0.474805 -0.116417 6 1 0 -0.979152 -1.096048 0.791301 7 6 0 1.922105 0.480707 -0.124598 8 1 0 0.979124 -1.096085 0.791257 9 1 0 2.886570 -0.082083 -0.119765 10 1 0 1.895480 1.142731 0.774613 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5018704 3.8449537 3.4994319 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 96.4843191364 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) = -153.705334384 A.U. after 16 cycles Convg = 0.5391D-08 -V/T = 2.0069 ********************************************************************** 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 -- -11.22033 -11.21972 -11.21349 -11.21342 -1.05412 Alpha occ. eigenvalues -- -0.97750 -0.85493 -0.69974 -0.60633 -0.58096 Alpha occ. eigenvalues -- -0.56344 -0.53695 -0.49742 -0.34136 -0.24264 Alpha virt. eigenvalues -- -0.02011 0.12051 0.23435 0.30009 0.30640 Alpha virt. eigenvalues -- 0.34115 0.34381 0.38918 0.43207 0.44275 Alpha virt. eigenvalues -- 0.59640 0.89266 0.96507 0.99374 0.99391 Alpha virt. eigenvalues -- 1.02085 1.04473 1.06515 1.09780 1.10225 Alpha virt. eigenvalues -- 1.15107 1.19311 1.23373 1.24970 1.29738 Alpha virt. eigenvalues -- 1.31421 1.37348 1.40200 1.42227 1.70005 Alpha virt. eigenvalues -- 1.87640 1.94045 2.28241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476972 0.328021 0.373842 0.354426 -0.029526 -0.081535 2 C 0.328021 5.404929 -0.058483 -0.053246 0.358967 0.380313 3 H 0.373842 -0.058483 0.520860 -0.040211 0.001818 -0.003514 4 H 0.354426 -0.053246 -0.040211 0.490477 -0.002542 0.008845 5 C -0.029526 0.358967 0.001818 -0.002542 5.404916 -0.076862 6 H -0.081535 0.380313 -0.003514 0.008845 -0.076862 0.548781 7 C -0.001042 -0.029524 -0.000025 0.000242 0.328035 0.005169 8 H 0.005169 -0.076864 -0.000093 -0.000171 0.380310 -0.012942 9 H -0.000025 0.001817 0.000000 -0.000002 -0.058462 -0.000093 10 H 0.000243 -0.002542 -0.000002 0.000061 -0.053259 -0.000171 7 8 9 10 1 C -0.001042 0.005169 -0.000025 0.000243 2 C -0.029524 -0.076864 0.001817 -0.002542 3 H -0.000025 -0.000093 0.000000 -0.000002 4 H 0.000242 -0.000171 -0.000002 0.000061 5 C 0.328035 0.380310 -0.058462 -0.053259 6 H 0.005169 -0.012942 -0.000093 -0.000171 7 C 5.476939 -0.081532 0.373843 0.354430 8 H -0.081532 0.548783 -0.003513 0.008845 9 H 0.373843 -0.003513 0.520821 -0.040206 10 H 0.354430 0.008845 -0.040206 0.490497 Mulliken atomic charges: 1 1 C -0.426544 2 C -0.253389 3 H 0.205808 4 H 0.242120 5 C -0.253396 6 H 0.232008 7 C -0.426536 8 H 0.232006 9 H 0.205819 10 H 0.242104 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021384 2 C -0.021381 5 C -0.021390 7 C 0.021387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 381.8731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.1942 Z= 2.8186 Tot= 2.8253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2777 YY= -28.7760 ZZ= -26.7720 XY= -0.0002 XZ= -0.0002 YZ= 0.3866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3309 YY= -2.1675 ZZ= -0.1634 XY= -0.0002 XZ= -0.0002 YZ= 0.3866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.5719 ZZZ= 6.2690 XYY= -0.0004 XXY= -2.7204 XXZ= 7.7346 XZZ= -0.0008 YZZ= 0.0796 YYZ= 5.1917 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.1699 YYYY= -89.9715 ZZZZ= -40.5787 XXXY= -0.0018 XXXZ= -0.0010 YYYX= -0.0005 YYYZ= 1.0940 ZZZX= -0.0008 ZZZY= 0.5576 XXYY= -90.5412 XXZZ= -79.1509 YYZZ= -18.6444 XXYZ= 6.8685 YYXZ= -0.0002 ZZXY= -0.0004 N-N= 9.648431913638D+01 E-N=-5.493841211540D+02 KE= 1.526495213211D+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 0.054878190 -0.027322686 0.070999052 2 6 0.054258199 0.033159162 -0.066195440 3 1 0.007718698 -0.019409758 -0.010406516 4 1 -0.042700452 -0.024806147 -0.029683733 5 6 0.062259454 0.012949647 -0.066188684 6 1 -0.057590278 -0.003452030 0.035289938 7 6 0.021283830 0.057546618 0.070951972 8 1 -0.044328938 -0.036908297 0.035299382 9 1 -0.007671138 0.019426417 -0.010393211 10 1 -0.048107566 -0.011182927 -0.029672760 ------------------------------------------------------------------- Cartesian Forces: Max 0.070999052 RMS 0.041361733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076703835 RMS 0.038095705 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 --- 0.00577 0.00677 0.00677 0.01647 0.01647 Eigenvalues --- 0.05180 0.05181 0.14780 0.14780 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23586 0.23586 Eigenvalues --- 0.30927 0.31347 0.31350 0.31681 0.31683 Eigenvalues --- 0.31876 0.31878 0.31902 0.31904 RFO step: Lambda=-1.61901801D-01 EMin= 5.77451075D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.16411688 RMS(Int)= 0.01023920 Iteration 2 RMS(Cart)= 0.01140503 RMS(Int)= 0.00200641 Iteration 3 RMS(Cart)= 0.00005997 RMS(Int)= 0.00200581 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00200581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 -0.07669 0.00000 -0.09818 -0.09818 2.74911 R2 2.11024 -0.02329 0.00000 -0.02967 -0.02967 2.08057 R3 2.11069 -0.02200 0.00000 -0.02805 -0.02805 2.08263 R4 2.86152 -0.04499 0.00000 -0.05852 -0.05852 2.80300 R5 2.12055 -0.02074 0.00000 -0.02674 -0.02674 2.09381 R6 2.84731 -0.07670 0.00000 -0.09820 -0.09820 2.74912 R7 2.12049 -0.02073 0.00000 -0.02672 -0.02672 2.09377 R8 2.11020 -0.02328 0.00000 -0.02966 -0.02966 2.08054 R9 2.11072 -0.02201 0.00000 -0.02806 -0.02806 2.08266 A1 1.92623 0.00043 0.00000 0.01179 0.00864 1.93488 A2 1.93180 0.05088 0.00000 0.10776 0.10483 2.03663 A3 1.89205 0.00708 0.00000 0.03453 0.02971 1.92175 A4 2.45463 -0.06565 0.00000 -0.09410 -0.09250 2.36213 A5 1.77472 0.03205 0.00000 0.06860 0.07078 1.84550 A6 1.76996 0.02932 0.00000 0.06303 0.06521 1.83518 A7 2.45463 -0.06565 0.00000 -0.09410 -0.09251 2.36212 A8 1.76995 0.02932 0.00000 0.06303 0.06522 1.83517 A9 1.77475 0.03205 0.00000 0.06860 0.07078 1.84553 A10 1.92641 0.00041 0.00000 0.01174 0.00860 1.93501 A11 1.93165 0.05088 0.00000 0.10778 0.10485 2.03650 A12 1.89212 0.00708 0.00000 0.03454 0.02971 1.92183 D1 3.14147 -0.01534 0.00000 -0.03823 -0.03963 3.10183 D2 -0.96357 0.02105 0.00000 0.09118 0.08916 -0.87441 D3 -1.04714 0.02669 0.00000 0.08227 0.08430 -0.96284 D4 1.13101 0.06308 0.00000 0.21169 0.21309 1.34410 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.17959 0.03730 0.00000 0.13114 0.13053 2.31012 D7 -2.17955 -0.03730 0.00000 -0.13113 -0.13053 -2.31008 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 3.14158 0.01534 0.00000 0.03825 0.03965 -3.10196 D10 1.04689 -0.02669 0.00000 -0.08227 -0.08429 0.96260 D11 0.96340 -0.02105 0.00000 -0.09117 -0.08914 0.87426 D12 -1.13129 -0.06307 0.00000 -0.21169 -0.21309 -1.34437 Item Value Threshold Converged? Maximum Force 0.076704 0.000450 NO RMS Force 0.038096 0.000300 NO Maximum Displacement 0.331585 0.001800 NO RMS Displacement 0.162727 0.001200 NO Predicted change in Energy=-8.871693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034259 2.380989 -0.576106 2 6 0 1.429995 1.424876 0.446432 3 1 0 0.634031 3.299661 -0.119993 4 1 0 1.790761 2.634028 -1.336540 5 6 0 1.976185 0.045818 0.446586 6 1 0 2.068429 1.989229 1.154641 7 6 0 2.342511 -0.922171 -0.575744 8 1 0 2.827810 0.071790 1.154876 9 1 0 2.679950 -1.865660 -0.119559 10 1 0 3.067012 -0.588537 -1.336268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454766 0.000000 3 H 1.100990 2.114051 0.000000 4 H 1.102082 2.184306 1.805846 0.000000 5 C 2.717747 1.483282 3.565092 3.148453 0.000000 6 H 2.053891 1.107995 2.323665 2.588214 2.070434 7 C 3.552801 2.717749 4.577169 3.678287 1.454770 8 H 3.397871 2.070416 4.105741 3.721249 1.107977 9 H 4.577200 3.565159 5.555747 4.745408 2.114132 10 H 3.678045 3.148282 4.745188 3.466085 2.184234 6 7 8 9 10 6 H 0.000000 7 C 3.397882 0.000000 8 H 2.062337 2.053903 0.000000 9 H 4.105814 1.100972 2.323738 0.000000 10 H 3.721112 1.102094 2.588251 1.805890 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 -1.776390 0.505055 -0.107128 2 6 0 -0.741636 -0.517482 -0.100481 3 1 0 -2.777842 0.049166 -0.145059 4 1 0 -1.733157 1.258287 0.696214 5 6 0 0.741646 -0.517490 -0.100481 6 1 0 -1.031173 -1.232910 0.694492 7 6 0 1.776410 0.505043 -0.107128 8 1 0 1.031164 -1.232941 0.694454 9 1 0 2.777904 0.049280 -0.144928 10 1 0 1.732928 1.258357 0.696139 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8330926 4.3914602 3.8433314 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 99.2464801380 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) = -153.798497696 A.U. after 15 cycles Convg = 0.1974D-08 -V/T = 2.0054 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 0.047979288 -0.016199906 0.071971439 2 6 0.045048539 0.037686962 -0.069799456 3 1 0.008615709 -0.009490174 -0.007163112 4 1 -0.038714675 -0.028574097 -0.025781422 5 6 0.058647284 0.003348319 -0.069792943 6 1 -0.054618165 -0.004414037 0.030774006 7 6 0.023869294 0.044711665 0.071939832 8 1 -0.042823409 -0.034173847 0.030780124 9 1 -0.000223536 0.012810924 -0.007156082 10 1 -0.047780330 -0.005705808 -0.025772385 ------------------------------------------------------------------- Cartesian Forces: Max 0.071971439 RMS 0.039336771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067970662 RMS 0.032186272 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= -9.32D-02 DEPred=-8.87D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4854D+00 Trust test= 1.05D+00 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.30942396 RMS(Int)= 0.05862849 Iteration 2 RMS(Cart)= 0.03994261 RMS(Int)= 0.01133894 Iteration 3 RMS(Cart)= 0.00251892 RMS(Int)= 0.01119291 Iteration 4 RMS(Cart)= 0.00001746 RMS(Int)= 0.01119290 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.01119290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74911 -0.06796 -0.19635 0.00000 -0.19635 2.55276 R2 2.08057 -0.01402 -0.05935 0.00000 -0.05935 2.02122 R3 2.08263 -0.01535 -0.05610 0.00000 -0.05610 2.02653 R4 2.80300 -0.02258 -0.11704 0.00000 -0.11704 2.68596 R5 2.09381 -0.01405 -0.05348 0.00000 -0.05348 2.04033 R6 2.74912 -0.06797 -0.19640 0.00000 -0.19640 2.55272 R7 2.09377 -0.01404 -0.05344 0.00000 -0.05344 2.04033 R8 2.08054 -0.01401 -0.05932 0.00000 -0.05932 2.02121 R9 2.08266 -0.01535 -0.05613 0.00000 -0.05613 2.02653 A1 1.93488 0.00423 0.01729 0.00000 -0.00618 1.92870 A2 2.03663 0.04003 0.20965 0.00000 0.18802 2.22464 A3 1.92175 0.00155 0.05941 0.00000 0.03183 1.95358 A4 2.36213 -0.04872 -0.18501 0.00000 -0.17968 2.18244 A5 1.84550 0.03039 0.14156 0.00000 0.14757 1.99307 A6 1.83518 0.02325 0.13043 0.00000 0.13630 1.97148 A7 2.36212 -0.04872 -0.18501 0.00000 -0.17969 2.18243 A8 1.83517 0.02325 0.13043 0.00000 0.13631 1.97148 A9 1.84553 0.03039 0.14156 0.00000 0.14757 1.99310 A10 1.93501 0.00422 0.01720 0.00000 -0.00626 1.92874 A11 2.03650 0.04004 0.20969 0.00000 0.18806 2.22456 A12 1.92183 0.00155 0.05942 0.00000 0.03184 1.95367 D1 3.10183 -0.01089 -0.07926 0.00000 -0.08548 3.01636 D2 -0.87441 0.01993 0.17832 0.00000 0.17094 -0.70346 D3 -0.96284 0.02954 0.16860 0.00000 0.17597 -0.78687 D4 1.34410 0.06036 0.42618 0.00000 0.43239 1.77650 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.31012 0.03312 0.26106 0.00000 0.25939 2.56951 D7 -2.31008 -0.03312 -0.26106 0.00000 -0.25939 -2.56947 D8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D9 -3.10196 0.01089 0.07930 0.00000 0.08551 -3.01645 D10 0.96260 -0.02954 -0.16859 0.00000 -0.17596 0.78664 D11 0.87426 -0.01993 -0.17829 0.00000 -0.17092 0.70334 D12 -1.34437 -0.06036 -0.42617 0.00000 -0.43238 -1.77676 Item Value Threshold Converged? Maximum Force 0.067971 0.000450 NO RMS Force 0.032186 0.000300 NO Maximum Displacement 0.734498 0.001800 NO RMS Displacement 0.311229 0.001200 NO Predicted change in Energy=-1.449966D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229988 2.146552 -0.563831 2 6 0 1.558927 1.442634 0.541214 3 1 0 0.745207 3.061248 -0.294893 4 1 0 1.798765 2.245349 -1.467580 5 6 0 2.082316 0.121161 0.541346 6 1 0 1.936576 2.045251 1.353602 7 6 0 2.324641 -0.617260 -0.563547 8 1 0 2.770089 -0.059318 1.353838 9 1 0 2.597717 -1.615773 -0.294472 10 1 0 2.806715 -0.299823 -1.467352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350861 0.000000 3 H 1.069584 1.995277 0.000000 4 H 1.072394 2.176494 1.775069 0.000000 5 C 2.459693 1.421346 3.336356 2.937407 0.000000 6 H 2.045991 1.079695 2.273576 2.831624 2.093591 7 C 2.972696 2.459670 4.012258 3.047680 1.350842 8 H 3.303820 2.093593 4.068955 3.770326 1.079698 9 H 4.012272 3.336361 5.030539 4.113729 1.995287 10 H 3.047486 2.937255 4.113548 2.737492 2.176431 6 7 8 9 10 6 H 0.000000 7 C 3.303789 0.000000 8 H 2.263616 2.045993 0.000000 9 H 4.068950 1.069579 2.273585 0.000000 10 H 3.770186 1.072393 2.831660 1.775121 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 -1.486352 0.530255 -0.071971 2 6 0 -0.710656 -0.575658 -0.063125 3 1 0 -2.515261 0.265260 -0.194989 4 1 0 -1.368855 1.414182 0.523761 5 6 0 0.710690 -0.575645 -0.063125 6 1 0 -1.131784 -1.407189 0.481807 7 6 0 1.486344 0.530274 -0.071968 8 1 0 1.131832 -1.407193 0.481775 9 1 0 2.515278 0.265348 -0.194889 10 1 0 1.368637 1.414237 0.523666 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9441569 5.9092987 4.7181484 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 105.9029494142 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) = -153.924997207 A.U. after 13 cycles Convg = 0.1513D-08 -V/T = 2.0008 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 0.011893212 0.034524207 0.042887796 2 6 0.036440412 0.025948559 -0.038558774 3 1 0.003949859 0.015374959 -0.006915069 4 1 -0.024027320 -0.033625098 -0.020396445 5 6 0.044330912 0.006036011 -0.038538777 6 1 -0.044059457 -0.002329122 0.022980228 7 6 0.032304480 -0.017001136 0.042876257 8 1 -0.033705813 -0.028463403 0.022976894 9 1 0.013404241 -0.008502218 -0.006917265 10 1 -0.040530526 0.008037240 -0.020394844 ------------------------------------------------------------------- Cartesian Forces: Max 0.044330912 RMS 0.027757542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049133351 RMS 0.018347545 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00677 0.00678 0.01293 0.01385 Eigenvalues --- 0.02116 0.02443 0.14851 0.14861 0.15659 Eigenvalues --- 0.16000 0.16000 0.16611 0.21091 0.22454 Eigenvalues --- 0.29628 0.31349 0.31374 0.31682 0.31844 Eigenvalues --- 0.31867 0.31877 0.31903 0.35439 RFO step: Lambda=-7.97234495D-02 EMin= 5.77451075D-03 Quartic linear search produced a step of 0.47054. Iteration 1 RMS(Cart)= 0.09191584 RMS(Int)= 0.09485066 Iteration 2 RMS(Cart)= 0.05531901 RMS(Int)= 0.02076112 Iteration 3 RMS(Cart)= 0.01192548 RMS(Int)= 0.01111837 Iteration 4 RMS(Cart)= 0.00030526 RMS(Int)= 0.01111401 Iteration 5 RMS(Cart)= 0.00000373 RMS(Int)= 0.01111401 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01111401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55276 -0.00227 -0.09239 0.09028 -0.00211 2.55065 R2 2.02122 0.00962 -0.02793 0.05513 0.02720 2.04842 R3 2.02653 0.00135 -0.02640 0.03042 0.00402 2.03055 R4 2.68596 0.04291 -0.05507 0.17938 0.12431 2.81026 R5 2.04033 0.00058 -0.02516 0.02688 0.00172 2.04205 R6 2.55272 -0.00225 -0.09241 0.09034 -0.00207 2.55065 R7 2.04033 0.00058 -0.02515 0.02686 0.00171 2.04205 R8 2.02121 0.00962 -0.02791 0.05511 0.02720 2.04841 R9 2.02653 0.00135 -0.02641 0.03043 0.00402 2.03055 A1 1.92870 0.01611 -0.00291 0.11475 0.08874 2.01743 A2 2.22464 0.00698 0.08847 -0.02488 0.04089 2.26553 A3 1.95358 -0.00475 0.01498 0.00827 -0.00089 1.95269 A4 2.18244 -0.00007 -0.08455 0.10649 0.01130 2.19374 A5 1.99307 0.00918 0.06944 0.00231 0.06120 2.05427 A6 1.97148 0.00193 0.06414 -0.02639 0.02645 1.99794 A7 2.18243 -0.00007 -0.08455 0.10651 0.01131 2.19375 A8 1.97148 0.00193 0.06414 -0.02640 0.02645 1.99793 A9 1.99310 0.00917 0.06944 0.00229 0.06119 2.05429 A10 1.92874 0.01611 -0.00295 0.11479 0.08874 2.01748 A11 2.22456 0.00699 0.08849 -0.02489 0.04090 2.26546 A12 1.95367 -0.00475 0.01498 0.00823 -0.00092 1.95276 D1 3.01636 -0.00249 -0.04022 0.04987 0.00464 3.02100 D2 -0.70346 0.01982 0.08044 0.19686 0.27600 -0.42746 D3 -0.78687 0.02682 0.08280 0.22525 0.30935 -0.47752 D4 1.77650 0.04913 0.20346 0.37224 0.58071 2.35720 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.56951 0.02415 0.12205 0.15289 0.27386 2.84337 D7 -2.56947 -0.02415 -0.12205 -0.15291 -0.27387 -2.84334 D8 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -3.01645 0.00250 0.04023 -0.04983 -0.00459 -3.02104 D10 0.78664 -0.02681 -0.08280 -0.22524 -0.30932 0.47732 D11 0.70334 -0.01982 -0.08042 -0.19682 -0.27595 0.42739 D12 -1.77676 -0.04913 -0.20345 -0.37222 -0.58068 -2.35744 Item Value Threshold Converged? Maximum Force 0.049133 0.000450 NO RMS Force 0.018348 0.000300 NO Maximum Displacement 0.295980 0.001800 NO RMS Displacement 0.151398 0.001200 NO Predicted change in Energy=-9.883413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294326 2.220114 -0.545667 2 6 0 1.642460 1.511105 0.548827 3 1 0 0.804170 3.167624 -0.353365 4 1 0 1.665609 2.158318 -1.552109 5 6 0 2.190082 0.128478 0.548958 6 1 0 1.795744 2.053402 1.470850 7 6 0 2.421917 -0.626810 -0.545397 8 1 0 2.673034 -0.161638 1.471073 9 1 0 2.713511 -1.652936 -0.352956 10 1 0 2.650089 -0.327635 -1.551889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349744 0.000000 3 H 1.083978 2.064155 0.000000 4 H 1.074522 2.198489 1.788230 0.000000 5 C 2.524981 1.487127 3.459964 2.968132 0.000000 6 H 2.084600 1.080606 2.356369 3.027578 2.170419 7 C 3.062097 2.524987 4.129372 3.056535 1.349748 8 H 3.411865 2.170413 4.231456 3.941666 1.080605 9 H 4.129375 3.459988 5.184918 4.130583 2.064185 10 H 3.056404 2.968044 4.130462 2.673791 2.198455 6 7 8 9 10 6 H 0.000000 7 C 3.411873 0.000000 8 H 2.382444 2.084609 0.000000 9 H 4.231489 1.083972 2.356414 0.000000 10 H 3.941598 1.074521 3.027603 1.788263 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 -1.531043 0.520410 -0.042804 2 6 0 -0.743561 -0.575727 -0.029989 3 1 0 -2.592449 0.333063 -0.158235 4 1 0 -1.336956 1.511187 0.325012 5 6 0 0.743567 -0.575727 -0.029985 6 1 0 -1.191224 -1.512381 0.269988 7 6 0 1.531055 0.520411 -0.042797 8 1 0 1.191220 -1.512392 0.269967 9 1 0 2.592469 0.333111 -0.158178 10 1 0 1.336835 1.511209 0.324890 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7582053 5.6153708 4.4557437 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 104.0691091089 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) = -154.007370470 A.U. after 11 cycles Convg = 0.9856D-08 -V/T = 2.0032 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 0.010333792 0.022251770 0.036535766 2 6 0.028112031 0.005532597 -0.036169832 3 1 0.008044665 0.000233477 -0.002283839 4 1 -0.016216924 -0.026111937 -0.002581841 5 6 0.024284336 0.015200860 -0.036169439 6 1 -0.028025565 -0.007588903 0.004499057 7 6 0.022752409 -0.009114868 0.036536954 8 1 -0.025616269 -0.013656948 0.004497667 9 1 0.006021997 0.005337026 -0.002284042 10 1 -0.029690473 0.007916925 -0.002580451 ------------------------------------------------------------------- Cartesian Forces: Max 0.036536954 RMS 0.019915797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028167803 RMS 0.012254493 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.24D-02 DEPred=-9.88D-02 R= 8.33D-01 SS= 1.41D+00 RLast= 1.10D+00 DXNew= 8.4853D-01 3.3046D+00 Trust test= 8.33D-01 RLast= 1.10D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00677 0.00750 0.00807 0.00941 Eigenvalues --- 0.01040 0.03247 0.14634 0.15649 0.15725 Eigenvalues --- 0.16000 0.16000 0.17573 0.19706 0.22118 Eigenvalues --- 0.27910 0.31243 0.31349 0.31682 0.31735 Eigenvalues --- 0.31847 0.31877 0.31903 0.41076 RFO step: Lambda=-4.55686072D-02 EMin= 5.77451075D-03 Quartic linear search produced a step of 1.15263. Iteration 1 RMS(Cart)= 0.14519435 RMS(Int)= 0.17991670 Iteration 2 RMS(Cart)= 0.07259760 RMS(Int)= 0.09192065 Iteration 3 RMS(Cart)= 0.05540004 RMS(Int)= 0.02460853 Iteration 4 RMS(Cart)= 0.01386823 RMS(Int)= 0.01673758 Iteration 5 RMS(Cart)= 0.00034578 RMS(Int)= 0.01673263 Iteration 6 RMS(Cart)= 0.00000506 RMS(Int)= 0.01673263 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.01673263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55065 -0.02814 -0.00243 -0.13844 -0.14087 2.40977 R2 2.04842 -0.00384 0.03135 -0.04404 -0.01269 2.03573 R3 2.03055 -0.00168 0.00463 -0.01329 -0.00866 2.02189 R4 2.81026 -0.00611 0.14328 -0.13731 0.00597 2.81623 R5 2.04205 -0.00395 0.00198 -0.02391 -0.02192 2.02013 R6 2.55065 -0.02815 -0.00238 -0.13853 -0.14091 2.40974 R7 2.04205 -0.00394 0.00197 -0.02389 -0.02192 2.02013 R8 2.04841 -0.00384 0.03135 -0.04403 -0.01268 2.03573 R9 2.03055 -0.00168 0.00464 -0.01330 -0.00866 2.02189 A1 2.01743 0.00912 0.10228 0.03132 0.10329 2.12072 A2 2.26553 -0.01133 0.04713 -0.13013 -0.11331 2.15222 A3 1.95269 0.00583 -0.00103 0.08875 0.05741 2.01010 A4 2.19374 -0.00090 0.01302 0.00220 -0.00943 2.18431 A5 2.05427 0.00272 0.07054 -0.01206 0.03383 2.08810 A6 1.99794 0.00101 0.03049 0.00699 0.01283 2.01077 A7 2.19375 -0.00090 0.01304 0.00218 -0.00943 2.18432 A8 1.99793 0.00101 0.03048 0.00701 0.01285 2.01077 A9 2.05429 0.00272 0.07053 -0.01206 0.03381 2.08810 A10 2.01748 0.00911 0.10229 0.03128 0.10325 2.12074 A11 2.26546 -0.01133 0.04714 -0.13011 -0.11327 2.15218 A12 1.95276 0.00583 -0.00106 0.08874 0.05736 2.01012 D1 3.02100 0.00165 0.00535 0.15709 0.16003 -3.10215 D2 -0.42746 0.01323 0.31813 0.14655 0.46663 0.03917 D3 -0.47752 0.01659 0.35656 0.14304 0.49766 0.02013 D4 2.35720 0.02817 0.66934 0.13251 0.80426 -3.12173 D5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D6 2.84337 0.01153 0.31565 -0.01316 0.29797 3.14133 D7 -2.84334 -0.01153 -0.31567 0.01315 -0.29800 -3.14133 D8 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D9 -3.02104 -0.00165 -0.00529 -0.15711 -0.15999 3.10215 D10 0.47732 -0.01658 -0.35653 -0.14292 -0.49750 -0.02019 D11 0.42739 -0.01323 -0.31807 -0.14655 -0.46656 -0.03918 D12 -2.35744 -0.02816 -0.66931 -0.13236 -0.80407 3.12168 Item Value Threshold Converged? Maximum Force 0.028168 0.000450 NO RMS Force 0.012254 0.000300 NO Maximum Displacement 0.660373 0.001800 NO RMS Displacement 0.247719 0.001200 NO Predicted change in Energy=-5.994036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417629 2.213346 -0.510679 2 6 0 1.735302 1.549577 0.530773 3 1 0 1.058669 3.226891 -0.444567 4 1 0 1.500324 1.823747 -1.503726 5 6 0 2.284088 0.164012 0.530894 6 1 0 1.611761 1.990444 1.496768 7 6 0 2.507133 -0.537411 -0.510425 8 1 0 2.495873 -0.241745 1.496960 9 1 0 2.939529 -1.521855 -0.444154 10 1 0 2.300635 -0.196984 -1.503519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.275198 0.000000 3 H 1.077263 2.054873 0.000000 4 H 1.069938 2.066294 1.812648 0.000000 5 C 2.456705 1.490287 3.440117 2.740198 0.000000 6 H 2.029092 1.069005 2.367170 3.007186 2.172738 7 C 2.958663 2.456691 4.033900 2.752340 1.275182 8 H 3.349731 2.172745 4.226880 3.776439 1.069006 9 H 4.033899 3.440108 5.107664 3.793027 2.054865 10 H 2.752294 2.740150 3.792991 2.173442 2.066260 6 7 8 9 10 6 H 0.000000 7 C 3.349711 0.000000 8 H 2.400901 2.029074 0.000000 9 H 4.226866 1.077260 2.367158 0.000000 10 H 3.776389 1.069938 3.007158 1.812657 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 -1.479336 0.489232 -0.000501 2 6 0 -0.745137 -0.553399 -0.002055 3 1 0 -2.553837 0.421121 0.035610 4 1 0 -1.086749 1.484406 -0.017017 5 6 0 0.745150 -0.553388 -0.002054 6 1 0 -1.200432 -1.520599 -0.003249 7 6 0 1.479327 0.489239 -0.000499 8 1 0 1.200468 -1.520580 -0.003247 9 1 0 2.553827 0.421159 0.035619 10 1 0 1.086693 1.484393 -0.017062 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4152771 5.9962585 4.7310350 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 107.2954381244 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) = -154.047942436 A.U. after 12 cycles Convg = 0.3519D-08 -V/T = 2.0000 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 -0.017511778 0.042367000 -0.049708336 2 6 0.016383936 -0.039638308 0.048313336 3 1 -0.000965576 -0.002884765 -0.000582741 4 1 0.000759508 -0.000557005 -0.002543270 5 6 -0.015205005 0.040125459 0.048329438 6 1 0.001008383 0.001532672 0.004521892 7 6 0.016248433 -0.042884775 -0.049723767 8 1 0.001784573 -0.000423194 0.004522889 9 1 -0.002678265 0.001439928 -0.000583622 10 1 0.000175791 0.000922987 -0.002545818 ------------------------------------------------------------------- Cartesian Forces: Max 0.049723767 RMS 0.024207735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067853840 RMS 0.016926507 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.06D-02 DEPred=-5.99D-02 R= 6.77D-01 SS= 1.41D+00 RLast= 1.60D+00 DXNew= 1.4270D+00 4.7909D+00 Trust test= 6.77D-01 RLast= 1.60D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00629 0.00658 0.00677 0.00678 Eigenvalues --- 0.00797 0.02944 0.15082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.17566 0.20109 0.22000 Eigenvalues --- 0.30284 0.31348 0.31352 0.31682 0.31811 Eigenvalues --- 0.31877 0.31903 0.32224 0.51645 RFO step: Lambda=-1.75375400D-02 EMin= 5.77451075D-03 Quartic linear search produced a step of -0.16308. Iteration 1 RMS(Cart)= 0.07738847 RMS(Int)= 0.00233653 Iteration 2 RMS(Cart)= 0.00219241 RMS(Int)= 0.00100326 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00100325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40977 0.06783 0.02297 0.12737 0.15034 2.56012 R2 2.03573 -0.00243 0.00207 -0.01711 -0.01504 2.02070 R3 2.02189 0.00262 0.00141 0.00791 0.00933 2.03122 R4 2.81623 0.00088 -0.00097 -0.05025 -0.05123 2.76501 R5 2.02013 0.00460 0.00358 0.00957 0.01315 2.03327 R6 2.40974 0.06785 0.02298 0.12741 0.15039 2.56013 R7 2.02013 0.00460 0.00357 0.00957 0.01314 2.03327 R8 2.03573 -0.00243 0.00207 -0.01710 -0.01503 2.02069 R9 2.02189 0.00262 0.00141 0.00792 0.00933 2.03122 A1 2.12072 0.00065 -0.01684 0.01288 -0.00263 2.11809 A2 2.15222 -0.00013 0.01848 -0.04693 -0.02712 2.12510 A3 2.01010 -0.00051 -0.00936 0.03618 0.02815 2.03825 A4 2.18431 0.00741 0.00154 0.04216 0.04561 2.22993 A5 2.08810 -0.00269 -0.00552 -0.02089 -0.02448 2.06362 A6 2.01077 -0.00472 -0.00209 -0.02125 -0.02143 1.98933 A7 2.18432 0.00741 0.00154 0.04215 0.04560 2.22992 A8 2.01077 -0.00472 -0.00209 -0.02126 -0.02144 1.98934 A9 2.08810 -0.00269 -0.00551 -0.02088 -0.02447 2.06363 A10 2.12074 0.00065 -0.01684 0.01286 -0.00264 2.11809 A11 2.15218 -0.00012 0.01847 -0.04691 -0.02710 2.12508 A12 2.01012 -0.00051 -0.00935 0.03616 0.02814 2.03826 D1 -3.10215 -0.00158 -0.02610 -0.03851 -0.06448 3.11655 D2 0.03917 -0.00162 -0.07610 0.04021 -0.03607 0.00310 D3 0.02013 -0.00054 -0.08116 0.10142 0.02046 0.04059 D4 -3.12173 -0.00058 -0.13116 0.18015 0.04887 -3.07286 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14133 -0.00004 -0.04859 0.07561 0.02739 -3.11446 D7 -3.14133 0.00004 0.04860 -0.07562 -0.02739 3.11446 D8 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D9 3.10215 0.00158 0.02609 0.03850 0.06447 -3.11657 D10 -0.02019 0.00054 0.08113 -0.10131 -0.02037 -0.04056 D11 -0.03918 0.00162 0.07609 -0.04022 0.03606 -0.00311 D12 3.12168 0.00058 0.13113 -0.18002 -0.04878 3.07290 Item Value Threshold Converged? Maximum Force 0.067854 0.000450 NO RMS Force 0.016927 0.000300 NO Maximum Displacement 0.175093 0.001800 NO RMS Displacement 0.077754 0.001200 NO Predicted change in Energy=-1.157506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406255 2.296981 -0.534075 2 6 0 1.759653 1.544648 0.535723 3 1 0 0.999133 3.278438 -0.414037 4 1 0 1.465057 1.916402 -1.537597 5 6 0 2.298450 0.184283 0.535847 6 1 0 1.617784 1.958895 1.518559 7 6 0 2.556097 -0.606164 -0.533824 8 1 0 2.478644 -0.214609 1.518755 9 1 0 2.931422 -1.600194 -0.413620 10 1 0 2.338446 -0.288657 -1.537405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354755 0.000000 3 H 1.069306 2.118127 0.000000 4 H 1.074874 2.126885 1.826092 0.000000 5 C 2.530659 1.463180 3.487735 2.827357 0.000000 6 H 2.091017 1.075962 2.420506 3.060264 2.139691 7 C 3.122562 2.530662 4.186720 2.925965 1.354764 8 H 3.416463 2.139694 4.257466 3.861329 1.075962 9 H 4.186719 3.487740 5.247361 3.972405 2.118136 10 H 2.925949 2.827343 3.972390 2.371729 2.126886 6 7 8 9 10 6 H 0.000000 7 C 3.416465 0.000000 8 H 2.337777 2.091027 0.000000 9 H 4.257473 1.069305 2.420522 0.000000 10 H 3.861316 1.074876 3.060270 1.826100 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 -1.561279 0.506128 0.007221 2 6 0 -0.731590 -0.564839 0.004161 3 1 0 -2.623679 0.387032 -0.015982 4 1 0 -1.185871 1.512732 -0.026995 5 6 0 0.731589 -0.564844 0.004159 6 1 0 -1.168891 -1.547484 -0.025316 7 6 0 1.561282 0.506129 0.007216 8 1 0 1.168886 -1.547493 -0.025316 9 1 0 2.623682 0.387039 -0.015972 10 1 0 1.185858 1.512730 -0.026965 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4670964 5.5648693 4.4196257 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 104.3508653473 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) = -154.050521417 A.U. after 11 cycles Convg = 0.9857D-08 -V/T = 2.0033 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 0.008065996 -0.029405017 0.028932549 2 6 -0.014164298 0.027857886 -0.029351500 3 1 0.000325478 0.002058827 0.001053229 4 1 0.002514908 0.001968014 0.000893901 5 6 0.008754938 -0.030011670 -0.029353683 6 1 0.001401390 0.002207867 -0.001528065 7 6 -0.014255850 0.026966950 0.028933526 8 1 0.002532393 -0.000649942 -0.001528620 9 1 0.001645815 -0.001278309 0.001053439 10 1 0.003179229 0.000285394 0.000895223 ------------------------------------------------------------------- Cartesian Forces: Max 0.030011670 RMS 0.015559380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041331713 RMS 0.010404583 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.58D-03 DEPred=-1.16D-02 R= 2.23D-01 Trust test= 2.23D-01 RLast= 2.76D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00630 0.00677 0.00680 0.00692 Eigenvalues --- 0.00796 0.03072 0.15165 0.15997 0.16000 Eigenvalues --- 0.16000 0.16083 0.17709 0.20687 0.22001 Eigenvalues --- 0.30835 0.31349 0.31532 0.31682 0.31818 Eigenvalues --- 0.31877 0.31903 0.34079 0.73225 RFO step: Lambda=-2.40577424D-03 EMin= 5.77451075D-03 Quartic linear search produced a step of -0.44519. Iteration 1 RMS(Cart)= 0.07536824 RMS(Int)= 0.01102446 Iteration 2 RMS(Cart)= 0.01176682 RMS(Int)= 0.00536382 Iteration 3 RMS(Cart)= 0.00010796 RMS(Int)= 0.00536260 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00536260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56012 -0.04132 -0.06693 0.01573 -0.05120 2.50892 R2 2.02070 0.00188 0.00669 -0.00062 0.00608 2.02677 R3 2.03122 -0.00139 -0.00415 -0.00143 -0.00558 2.02563 R4 2.76501 0.00504 0.02280 0.00920 0.03200 2.79701 R5 2.03327 -0.00073 -0.00585 0.00373 -0.00212 2.03115 R6 2.56013 -0.04133 -0.06695 0.01576 -0.05119 2.50894 R7 2.03327 -0.00073 -0.00585 0.00373 -0.00212 2.03115 R8 2.02069 0.00188 0.00669 -0.00061 0.00608 2.02677 R9 2.03122 -0.00140 -0.00415 -0.00144 -0.00559 2.02563 A1 2.11809 -0.00150 0.00117 -0.00977 -0.02100 2.09709 A2 2.12510 0.00140 0.01207 0.03171 0.03141 2.15650 A3 2.03825 0.00029 -0.01253 -0.00722 -0.03247 2.00578 A4 2.22993 -0.00447 -0.02031 -0.01079 -0.03161 2.19832 A5 2.06362 0.00025 0.01090 0.00214 0.01253 2.07615 A6 1.98933 0.00425 0.00954 0.00979 0.01882 2.00815 A7 2.22992 -0.00447 -0.02030 -0.01078 -0.03160 2.19832 A8 1.98934 0.00425 0.00954 0.00978 0.01881 2.00815 A9 2.06363 0.00025 0.01089 0.00215 0.01253 2.07616 A10 2.11809 -0.00150 0.00118 -0.00979 -0.02099 2.09711 A11 2.12508 0.00140 0.01207 0.03171 0.03143 2.15651 A12 2.03826 0.00029 -0.01253 -0.00724 -0.03246 2.00580 D1 3.11655 0.00149 0.02871 0.18489 0.21233 -2.95431 D2 0.00310 0.00033 0.01606 0.13144 0.14632 0.14942 D3 0.04059 -0.00196 -0.00911 -0.09015 -0.09807 -0.05748 D4 -3.07286 -0.00313 -0.02176 -0.14359 -0.16408 3.04624 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.11446 -0.00108 -0.01219 -0.05144 -0.06370 3.10502 D7 3.11446 0.00108 0.01219 0.05144 0.06371 -3.10502 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -3.11657 -0.00149 -0.02870 -0.18482 -0.21225 2.95436 D10 -0.04056 0.00196 0.00907 0.08994 0.09783 0.05727 D11 -0.00311 -0.00032 -0.01605 -0.13139 -0.14626 -0.14938 D12 3.07290 0.00313 0.02171 0.14337 0.16382 -3.04646 Item Value Threshold Converged? Maximum Force 0.041332 0.000450 NO RMS Force 0.010405 0.000300 NO Maximum Displacement 0.244534 0.001800 NO RMS Displacement 0.082422 0.001200 NO Predicted change in Energy=-2.702838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350450 2.230038 -0.525567 2 6 0 1.702696 1.531202 0.546925 3 1 0 1.128535 3.275714 -0.438267 4 1 0 1.474930 1.877016 -1.530003 5 6 0 2.247756 0.155102 0.547045 6 1 0 1.627098 1.990993 1.515507 7 6 0 2.469638 -0.595564 -0.525329 8 1 0 2.507439 -0.231605 1.515704 9 1 0 3.023892 -1.509598 -0.437867 10 1 0 2.318508 -0.253275 -1.529822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327663 0.000000 3 H 1.072523 2.084127 0.000000 4 H 1.071919 2.117804 1.807825 0.000000 5 C 2.502202 1.480115 3.458571 2.806488 0.000000 6 H 2.073563 1.074837 2.390879 3.051438 2.166479 7 C 3.039179 2.502211 4.097917 2.848239 1.327673 8 H 3.400749 2.166479 4.245074 3.845606 1.074838 9 H 4.097923 3.458589 5.146998 3.880876 2.084146 10 H 2.848246 2.806502 3.880887 2.291236 2.117818 6 7 8 9 10 6 H 0.000000 7 C 3.400759 0.000000 8 H 2.390595 2.073574 0.000000 9 H 4.245096 1.072523 2.390905 0.000000 10 H 3.845623 1.071918 3.051457 1.807839 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 -1.519585 0.505890 -0.022982 2 6 0 -0.740062 -0.568766 -0.010926 3 1 0 -2.573492 0.408972 0.150778 4 1 0 -1.145609 1.509656 0.017085 5 6 0 0.740053 -0.568774 -0.010914 6 1 0 -1.195308 -1.541321 0.035585 7 6 0 1.519593 0.505883 -0.022963 8 1 0 1.195287 -1.541335 0.035595 9 1 0 2.573505 0.408967 0.150764 10 1 0 1.145627 1.509660 0.016909 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3449959 5.7757574 4.5507414 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 105.3274823739 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) = -154.050099946 A.U. after 11 cycles Convg = 0.2300D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019075286 0.005156720 0.008179004 2 6 -0.005068760 -0.000519595 -0.008861337 3 1 -0.009188062 -0.001014264 0.000871664 4 1 -0.004383665 -0.004405841 0.000294223 5 6 -0.004042043 -0.003100308 -0.008871321 6 1 -0.000244605 0.000298696 -0.000484030 7 6 0.017410289 0.009304630 0.008189922 8 1 0.000030785 -0.000384028 -0.000485333 9 1 -0.007387185 -0.005548663 0.000872494 10 1 -0.006202040 0.000212653 0.000294715 ------------------------------------------------------------------- Cartesian Forces: Max 0.019075286 RMS 0.006766750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009163115 RMS 0.004233879 Search for a local minimum. Step number 7 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 5 7 6 DE= 4.21D-04 DEPred=-2.70D-03 R=-1.56D-01 Trust test=-1.56D-01 RLast= 4.78D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00632 0.00676 0.00677 0.00870 Eigenvalues --- 0.01838 0.04572 0.14709 0.15954 0.15994 Eigenvalues --- 0.16000 0.16000 0.17817 0.20833 0.22002 Eigenvalues --- 0.28851 0.31229 0.31349 0.31682 0.31726 Eigenvalues --- 0.31866 0.31877 0.31903 0.48154 RFO step: Lambda=-7.66620678D-03 EMin= 5.77451075D-03 Quartic linear search produced a step of -0.52358. Iteration 1 RMS(Cart)= 0.07147463 RMS(Int)= 0.02814246 Iteration 2 RMS(Cart)= 0.03101910 RMS(Int)= 0.00404834 Iteration 3 RMS(Cart)= 0.00135494 RMS(Int)= 0.00383957 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00383957 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00383957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50892 -0.00915 0.02681 -0.09863 -0.07183 2.43709 R2 2.02677 0.00098 -0.00318 0.01433 0.01115 2.03793 R3 2.02563 0.00067 0.00292 -0.00277 0.00016 2.02579 R4 2.79701 -0.00052 -0.01676 0.05731 0.04056 2.83757 R5 2.03115 -0.00029 0.00111 -0.00242 -0.00130 2.02984 R6 2.50894 -0.00916 0.02680 -0.09866 -0.07186 2.43708 R7 2.03115 -0.00029 0.00111 -0.00242 -0.00131 2.02984 R8 2.02677 0.00098 -0.00318 0.01433 0.01115 2.03792 R9 2.02563 0.00067 0.00293 -0.00277 0.00016 2.02579 A1 2.09709 0.00333 0.01099 0.02421 0.02622 2.12331 A2 2.15650 -0.00261 -0.01644 0.01801 -0.00741 2.14909 A3 2.00578 0.00172 0.01700 -0.00662 0.00136 2.00714 A4 2.19832 0.00303 0.01655 -0.01877 -0.00193 2.19639 A5 2.07615 -0.00207 -0.00656 0.00377 -0.00249 2.07366 A6 2.00815 -0.00091 -0.00985 0.01414 0.00458 2.01273 A7 2.19832 0.00303 0.01654 -0.01876 -0.00192 2.19640 A8 2.00815 -0.00091 -0.00985 0.01414 0.00458 2.01273 A9 2.07616 -0.00207 -0.00656 0.00377 -0.00250 2.07366 A10 2.09711 0.00333 0.01099 0.02419 0.02620 2.12331 A11 2.15651 -0.00261 -0.01646 0.01800 -0.00742 2.14909 A12 2.00580 0.00172 0.01700 -0.00665 0.00134 2.00714 D1 -2.95431 -0.00876 -0.11117 -0.16624 -0.27705 3.05183 D2 0.14942 -0.00702 -0.07661 -0.19488 -0.27117 -0.12176 D3 -0.05748 0.00387 0.05135 0.01301 0.06404 0.00656 D4 3.04624 0.00561 0.08591 -0.01563 0.06991 3.11616 D5 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D6 3.10502 0.00165 0.03335 -0.02786 0.00553 3.11056 D7 -3.10502 -0.00165 -0.03336 0.02782 -0.00557 -3.11059 D8 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D9 2.95436 0.00876 0.11113 0.16624 0.27701 -3.05181 D10 0.05727 -0.00386 -0.05122 -0.01288 -0.06378 -0.00651 D11 -0.14938 0.00702 0.07658 0.19491 0.27117 0.12179 D12 -3.04646 -0.00560 -0.08577 0.01578 -0.06963 -3.11609 Item Value Threshold Converged? Maximum Force 0.009163 0.000450 NO RMS Force 0.004234 0.000300 NO Maximum Displacement 0.321277 0.001800 NO RMS Displacement 0.099079 0.001200 NO Predicted change in Energy=-6.471356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427458 2.245911 -0.513882 2 6 0 1.739449 1.557295 0.530951 3 1 0 0.958523 3.213799 -0.434560 4 1 0 1.531151 1.873288 -1.513676 5 6 0 2.292391 0.161234 0.531068 6 1 0 1.629718 2.008037 1.499757 7 6 0 2.536583 -0.554414 -0.513639 8 1 0 2.521024 -0.242249 1.499943 9 1 0 2.857547 -1.580893 -0.434141 10 1 0 2.357097 -0.211985 -1.513495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.289654 0.000000 3 H 1.078424 2.070281 0.000000 4 H 1.072002 2.079360 1.813661 0.000000 5 C 2.487149 1.501576 3.468399 2.773372 0.000000 6 H 2.037703 1.074147 2.376120 3.018054 2.188189 7 C 3.011973 2.487148 4.086069 2.811530 1.289649 8 H 3.382649 2.188187 4.257696 3.812773 1.074146 9 H 4.086067 3.468396 5.157069 3.854359 2.070275 10 H 2.811532 2.773374 3.854362 2.242889 2.079355 6 7 8 9 10 6 H 0.000000 7 C 3.382650 0.000000 8 H 2.420374 2.037695 0.000000 9 H 4.257692 1.078423 2.376109 0.000000 10 H 3.812776 1.072001 3.018045 1.813660 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 -1.505987 0.490879 0.009315 2 6 0 -0.750788 -0.554466 -0.002279 3 1 0 -2.578536 0.415214 -0.073822 4 1 0 -1.121444 1.491523 0.014529 5 6 0 0.750788 -0.554462 -0.002276 6 1 0 -1.210185 -1.525225 0.017059 7 6 0 1.505986 0.490879 0.009311 8 1 0 1.210189 -1.525217 0.017089 9 1 0 2.578533 0.415211 -0.073836 10 1 0 1.121445 1.491521 0.014556 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2776303 5.8181264 4.6144643 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 106.2856012036 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) = -154.050169169 A.U. after 11 cycles Convg = 0.8953D-08 -V/T = 2.0011 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 -0.020576008 0.023911274 -0.033782629 2 6 0.019705568 -0.028501960 0.032904375 3 1 0.006296341 -0.000901664 0.000161167 4 1 0.000669787 -0.000689508 -0.001118432 5 6 -0.005157453 0.034274184 0.032904575 6 1 -0.002495683 -0.002905210 0.001835850 7 6 0.001381999 -0.031522808 -0.033782841 8 1 -0.003810492 0.000407546 0.001837385 9 1 0.003972423 0.004967920 0.000160298 10 1 0.000013517 0.000960227 -0.001119748 ------------------------------------------------------------------- Cartesian Forces: Max 0.034274184 RMS 0.017283986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043363034 RMS 0.011031421 Search for a local minimum. Step number 8 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 5 7 8 6 DE= 3.52D-04 DEPred=-6.47D-03 R=-5.44D-02 Trust test=-5.44D-02 RLast= 3.31D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.50075. Iteration 1 RMS(Cart)= 0.03304819 RMS(Int)= 0.00047626 Iteration 2 RMS(Cart)= 0.00045512 RMS(Int)= 0.00005283 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43709 0.04336 0.06160 0.00000 0.06160 2.49870 R2 2.03793 -0.00354 -0.00863 0.00000 -0.00863 2.02930 R3 2.02579 0.00135 0.00272 0.00000 0.00272 2.02851 R4 2.83757 -0.00977 -0.03633 0.00000 -0.03633 2.80123 R5 2.02984 0.00069 0.00172 0.00000 0.00172 2.03156 R6 2.43708 0.04336 0.06162 0.00000 0.06162 2.49870 R7 2.02984 0.00069 0.00172 0.00000 0.00172 2.03156 R8 2.03792 -0.00353 -0.00863 0.00000 -0.00863 2.02930 R9 2.02579 0.00135 0.00272 0.00000 0.00272 2.02851 A1 2.12331 -0.00003 -0.00262 0.00000 -0.00259 2.12072 A2 2.14909 -0.00024 -0.01201 0.00000 -0.01199 2.13710 A3 2.00714 0.00064 0.01558 0.00000 0.01560 2.02274 A4 2.19639 0.00252 0.01679 0.00000 0.01691 2.21330 A5 2.07366 0.00117 -0.00503 0.00000 -0.00491 2.06875 A6 2.01273 -0.00366 -0.01172 0.00000 -0.01160 2.00113 A7 2.19640 0.00251 0.01679 0.00000 0.01690 2.21330 A8 2.01273 -0.00366 -0.01171 0.00000 -0.01160 2.00113 A9 2.07366 0.00118 -0.00502 0.00000 -0.00490 2.06875 A10 2.12331 -0.00003 -0.00261 0.00000 -0.00259 2.12072 A11 2.14909 -0.00024 -0.01202 0.00000 -0.01200 2.13709 A12 2.00714 0.00064 0.01558 0.00000 0.01561 2.02275 D1 3.05183 0.00406 0.03241 0.00000 0.03243 3.08426 D2 -0.12176 0.00505 0.06252 0.00000 0.06250 -0.05926 D3 0.00656 -0.00082 0.01704 0.00000 0.01706 0.02362 D4 3.11616 0.00016 0.04716 0.00000 0.04714 -3.11989 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.11056 0.00103 0.02913 0.00000 0.02917 3.13972 D7 -3.11059 -0.00103 -0.02911 0.00000 -0.02915 -3.13974 D8 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D9 -3.05181 -0.00406 -0.03243 0.00000 -0.03245 -3.08426 D10 -0.00651 0.00082 -0.01705 0.00000 -0.01707 -0.02358 D11 0.12179 -0.00505 -0.06255 0.00000 -0.06253 0.05927 D12 -3.11609 -0.00016 -0.04717 0.00000 -0.04715 3.11994 Item Value Threshold Converged? Maximum Force 0.043363 0.000450 NO RMS Force 0.011031 0.000300 NO Maximum Displacement 0.071726 0.001800 NO RMS Displacement 0.033002 0.001200 NO Predicted change in Energy=-3.345450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417086 2.271365 -0.524288 2 6 0 1.749238 1.550832 0.533475 3 1 0 0.978803 3.246560 -0.423927 4 1 0 1.498817 1.894993 -1.526255 5 6 0 2.295097 0.172646 0.533595 6 1 0 1.623056 1.983323 1.509577 7 6 0 2.546452 -0.580072 -0.524041 8 1 0 2.499230 -0.228802 1.509768 9 1 0 2.894770 -1.590883 -0.423509 10 1 0 2.348394 -0.249941 -1.526069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322253 0.000000 3 H 1.073858 2.094202 0.000000 4 H 1.073440 2.103247 1.819966 0.000000 5 C 2.508912 1.482349 3.478280 2.800630 0.000000 6 H 2.064460 1.075056 2.397763 3.039657 2.163962 7 C 3.066946 2.508913 4.136504 2.868436 1.322255 8 H 3.399890 2.163962 4.257819 3.837808 1.075055 9 H 4.136503 3.478280 5.203055 3.913574 2.094204 10 H 2.868428 2.800624 3.913569 2.307060 2.103245 6 7 8 9 10 6 H 0.000000 7 C 3.399891 0.000000 8 H 2.379323 2.064462 0.000000 9 H 4.257819 1.073857 2.397766 0.000000 10 H 3.837803 1.073440 3.039656 1.819969 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 -1.533473 0.498744 0.008226 2 6 0 -0.741175 -0.559823 0.000961 3 1 0 -2.601528 0.400732 -0.044913 4 1 0 -1.153533 1.502591 -0.006280 5 6 0 0.741175 -0.559824 0.000961 6 1 0 -1.189661 -1.536850 -0.003932 7 6 0 1.533474 0.498745 0.008221 8 1 0 1.189661 -1.536850 -0.003917 9 1 0 2.601528 0.400734 -0.044915 10 1 0 1.153527 1.502590 -0.006252 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8563615 5.6909958 4.5157408 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 105.2909464329 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) = -154.053526638 A.U. after 10 cycles Convg = 0.5100D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005389130 -0.004425485 0.001389350 2 6 0.002150196 0.000980166 -0.001905691 3 1 0.003228006 0.000393055 0.000532878 4 1 0.001593843 0.000643378 -0.000075409 5 6 0.002238728 0.000755995 -0.001907814 6 1 -0.000470526 -0.000398572 0.000059187 7 6 -0.006955586 -0.000460280 0.001390767 8 1 -0.000617364 -0.000032345 0.000059578 9 1 0.002621555 0.001923284 0.000532539 10 1 0.001600277 0.000620804 -0.000075386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955586 RMS 0.002220497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003184023 RMS 0.001494056 Search for a local minimum. Step number 9 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 5 7 8 6 9 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00629 0.00677 0.00697 0.00698 Eigenvalues --- 0.03126 0.05113 0.15095 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.17757 0.20927 0.22000 Eigenvalues --- 0.30895 0.31349 0.31622 0.31682 0.31793 Eigenvalues --- 0.31877 0.31903 0.35099 0.63756 RFO step: Lambda=-8.23623309D-04 EMin= 5.77451075D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.01329132 RMS(Int)= 0.00057438 Iteration 2 RMS(Cart)= 0.00047109 RMS(Int)= 0.00043661 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00043661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49870 -0.00318 0.00000 -0.00500 -0.00500 2.49370 R2 2.02930 -0.00091 0.00000 -0.00139 -0.00139 2.02791 R3 2.02851 -0.00003 0.00000 0.00017 0.00017 2.02868 R4 2.80123 -0.00302 0.00000 -0.00523 -0.00523 2.79600 R5 2.03156 -0.00005 0.00000 0.00003 0.00003 2.03159 R6 2.49870 -0.00318 0.00000 -0.00501 -0.00501 2.49369 R7 2.03156 -0.00005 0.00000 0.00003 0.00003 2.03159 R8 2.02930 -0.00091 0.00000 -0.00139 -0.00139 2.02791 R9 2.02851 -0.00003 0.00000 0.00017 0.00017 2.02868 A1 2.12072 -0.00080 0.00000 -0.00053 -0.00155 2.11917 A2 2.13710 0.00057 0.00000 0.00402 0.00300 2.14010 A3 2.02274 0.00050 0.00000 0.00217 0.00115 2.02389 A4 2.21330 -0.00102 0.00000 -0.00183 -0.00193 2.21137 A5 2.06875 0.00071 0.00000 0.00160 0.00150 2.07025 A6 2.00113 0.00031 0.00000 0.00027 0.00017 2.00130 A7 2.21330 -0.00102 0.00000 -0.00183 -0.00193 2.21137 A8 2.00113 0.00031 0.00000 0.00027 0.00017 2.00130 A9 2.06875 0.00071 0.00000 0.00160 0.00150 2.07025 A10 2.12072 -0.00080 0.00000 -0.00053 -0.00155 2.11917 A11 2.13709 0.00057 0.00000 0.00403 0.00301 2.14010 A12 2.02275 0.00050 0.00000 0.00217 0.00115 2.02390 D1 3.08426 0.00271 0.00000 0.03984 0.03983 3.12409 D2 -0.05926 0.00262 0.00000 0.06752 0.06752 0.00826 D3 0.02362 -0.00141 0.00000 -0.04749 -0.04749 -0.02387 D4 -3.11989 -0.00150 0.00000 -0.01981 -0.01980 -3.13969 D5 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D6 3.13972 -0.00008 0.00000 0.02677 0.02676 -3.11671 D7 -3.13974 0.00008 0.00000 -0.02677 -0.02676 3.11668 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 -3.08426 -0.00271 0.00000 -0.03991 -0.03990 -3.12416 D10 -0.02358 0.00141 0.00000 0.04753 0.04754 0.02396 D11 0.05927 -0.00262 0.00000 -0.06761 -0.06761 -0.00835 D12 3.11994 0.00150 0.00000 0.01983 0.01982 3.13977 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.038955 0.001800 NO RMS Displacement 0.013384 0.001200 NO Predicted change in Energy=-4.215696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400189 2.259284 -0.523098 2 6 0 1.752396 1.550593 0.532874 3 1 0 0.997638 3.249059 -0.423653 4 1 0 1.501086 1.891634 -1.526651 5 6 0 2.297231 0.174979 0.532993 6 1 0 1.621659 1.981468 1.509109 7 6 0 2.525837 -0.582845 -0.522849 8 1 0 2.496926 -0.228416 1.509300 9 1 0 2.910232 -1.579795 -0.423234 10 1 0 2.347747 -0.245940 -1.526464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319609 0.000000 3 H 1.073123 2.090308 0.000000 4 H 1.073529 2.102643 1.820073 0.000000 5 C 2.502866 1.479581 3.471899 2.796942 0.000000 6 H 2.063031 1.075073 2.394109 3.039482 2.161621 7 C 3.056923 2.502863 4.126587 2.860207 1.319606 8 H 3.394425 2.161621 4.251706 3.834489 1.075073 9 H 4.126587 3.471895 5.193827 3.905642 2.090304 10 H 2.860201 2.796935 3.905637 2.299143 2.102638 6 7 8 9 10 6 H 0.000000 7 C 3.394421 0.000000 8 H 2.376906 2.063028 0.000000 9 H 4.251702 1.073122 2.394104 0.000000 10 H 3.834482 1.073529 3.039478 1.820075 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 -1.528463 0.498472 -0.002626 2 6 0 -0.739789 -0.559495 0.005605 3 1 0 -2.596915 0.399630 -0.017889 4 1 0 -1.149576 1.502822 0.011142 5 6 0 0.739792 -0.559493 0.005606 6 1 0 -1.188450 -1.536330 -0.011113 7 6 0 1.528460 0.498474 -0.002646 8 1 0 1.188456 -1.536326 -0.011106 9 1 0 2.596913 0.399634 -0.017841 10 1 0 1.149567 1.502821 0.011180 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8776597 5.7228049 4.5363692 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 105.4675711663 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) = -154.053891517 A.U. after 9 cycles Convg = 0.9650D-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 0.000914781 0.000652801 -0.001240328 2 6 -0.001153653 -0.001086471 0.000699282 3 1 0.000285094 -0.000259014 0.000382131 4 1 -0.000337809 -0.000161810 0.000220957 5 6 -0.001589349 0.000002843 0.000702174 6 1 0.000552686 0.000195364 -0.000061755 7 6 0.001126808 0.000153618 -0.001243568 8 1 0.000536476 0.000236187 -0.000061471 9 1 0.000026132 0.000382049 0.000381744 10 1 -0.000361166 -0.000115567 0.000220833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589349 RMS 0.000666429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000749215 RMS 0.000386825 Search for a local minimum. Step number 10 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 5 7 8 6 9 10 DE= -3.65D-04 DEPred=-4.22D-04 R= 8.66D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 6.0000D-01 4.1526D-01 Trust test= 8.66D-01 RLast= 1.38D-01 DXMaxT set to 4.15D-01 ITU= 1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00630 0.00677 0.00677 0.01002 Eigenvalues --- 0.03317 0.04998 0.15155 0.15998 0.16000 Eigenvalues --- 0.16000 0.16093 0.17748 0.20707 0.22001 Eigenvalues --- 0.30857 0.31349 0.31641 0.31682 0.31804 Eigenvalues --- 0.31877 0.31903 0.35059 0.63043 RFO step: Lambda=-2.72997899D-04 EMin= 5.77451076D-03 Quartic linear search produced a step of -0.10328. Iteration 1 RMS(Cart)= 0.03189263 RMS(Int)= 0.00089042 Iteration 2 RMS(Cart)= 0.00107895 RMS(Int)= 0.00029886 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49370 0.00040 0.00052 -0.00330 -0.00279 2.49091 R2 2.02791 -0.00031 0.00014 -0.00167 -0.00152 2.02638 R3 2.02868 -0.00018 -0.00002 -0.00086 -0.00087 2.02780 R4 2.79600 -0.00071 0.00054 -0.00490 -0.00436 2.79164 R5 2.03159 -0.00004 0.00000 -0.00018 -0.00018 2.03141 R6 2.49369 0.00041 0.00052 -0.00330 -0.00278 2.49091 R7 2.03159 -0.00004 0.00000 -0.00018 -0.00018 2.03141 R8 2.02791 -0.00031 0.00014 -0.00167 -0.00152 2.02638 R9 2.02868 -0.00018 -0.00002 -0.00086 -0.00087 2.02780 A1 2.11917 -0.00051 0.00016 -0.00667 -0.00640 2.11277 A2 2.14010 0.00016 -0.00031 0.00645 0.00624 2.14635 A3 2.02389 0.00035 -0.00012 0.00019 0.00017 2.02407 A4 2.21137 -0.00026 0.00020 -0.00413 -0.00463 2.20674 A5 2.07025 0.00015 -0.00016 0.00276 0.00191 2.07217 A6 2.00130 0.00013 -0.00002 0.00278 0.00207 2.00338 A7 2.21137 -0.00026 0.00020 -0.00413 -0.00463 2.20674 A8 2.00130 0.00013 -0.00002 0.00278 0.00207 2.00338 A9 2.07025 0.00015 -0.00016 0.00276 0.00192 2.07217 A10 2.11917 -0.00051 0.00016 -0.00667 -0.00640 2.11277 A11 2.14010 0.00017 -0.00031 0.00645 0.00625 2.14635 A12 2.02390 0.00034 -0.00012 0.00018 0.00017 2.02407 D1 3.12409 0.00051 -0.00411 0.06522 0.06111 -3.09799 D2 0.00826 -0.00026 -0.00697 -0.00569 -0.01266 -0.00440 D3 -0.02387 0.00072 0.00490 0.05883 0.06373 0.03986 D4 -3.13969 -0.00006 0.00205 -0.01209 -0.01004 3.13346 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 -3.11671 -0.00075 -0.00276 -0.06850 -0.07125 3.09523 D7 3.11668 0.00075 0.00276 0.06851 0.07126 -3.09524 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.12416 -0.00051 0.00412 -0.06481 -0.06068 3.09835 D10 0.02396 -0.00072 -0.00491 -0.05929 -0.06419 -0.04023 D11 -0.00835 0.00027 0.00698 0.00611 0.01309 0.00474 D12 3.13977 0.00006 -0.00205 0.01163 0.00958 -3.13384 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.099881 0.001800 NO RMS Displacement 0.032029 0.001200 NO Predicted change in Energy=-1.454910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403420 2.253111 -0.524154 2 6 0 1.721250 1.537019 0.535881 3 1 0 1.050493 3.260854 -0.425375 4 1 0 1.480898 1.878502 -1.526720 5 6 0 2.265316 0.163581 0.535994 6 1 0 1.624433 1.983464 1.508963 7 6 0 2.524136 -0.576062 -0.523921 8 1 0 2.500438 -0.227915 1.509145 9 1 0 2.956756 -1.552232 -0.424959 10 1 0 2.323802 -0.250300 -1.526527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318134 0.000000 3 H 1.072316 2.084595 0.000000 4 H 1.073067 2.104448 1.819095 0.000000 5 C 2.496580 1.477275 3.463109 2.794826 0.000000 6 H 2.062794 1.074977 2.388053 3.040886 2.160873 7 C 3.043061 2.496581 4.111358 2.849357 1.318134 8 H 3.390169 2.160873 4.244552 3.833136 1.074977 9 H 4.111366 3.463115 5.176837 3.893838 2.084595 10 H 2.849372 2.794835 3.893849 2.289604 2.104450 6 7 8 9 10 6 H 0.000000 7 C 3.390170 0.000000 8 H 2.378567 2.062796 0.000000 9 H 4.244560 1.072317 2.388054 0.000000 10 H 3.833147 1.073067 3.040889 1.819096 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 -1.521531 0.499604 0.003290 2 6 0 -0.738638 -0.560754 -0.010693 3 1 0 -2.588414 0.398980 0.041978 4 1 0 -1.144795 1.504110 -0.019312 5 6 0 0.738636 -0.560755 -0.010653 6 1 0 -1.189286 -1.536175 0.021648 7 6 0 1.521530 0.499603 0.003357 8 1 0 1.189281 -1.536177 0.021714 9 1 0 2.588423 0.398972 0.041777 10 1 0 1.144809 1.504106 -0.019612 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8089309 5.7651931 4.5604457 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 105.6278554185 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) = -154.053741854 A.U. after 10 cycles Convg = 0.4473D-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 -0.001779821 0.002062417 -0.001435212 2 6 0.002693620 -0.000323173 0.001363119 3 1 -0.000987980 0.000168396 -0.000085295 4 1 0.000517030 -0.000290987 0.000181201 5 6 0.001749667 0.002083840 0.001362129 6 1 -0.000987742 -0.000234562 -0.000024099 7 6 0.000061077 -0.002746118 -0.001430409 8 1 -0.000877440 -0.000504321 -0.000024564 9 1 -0.000584935 -0.000790107 -0.000086517 10 1 0.000196525 0.000574615 0.000179647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746118 RMS 0.001188514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002673603 RMS 0.001018583 Search for a local minimum. Step number 11 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 5 7 8 6 9 11 10 DE= 1.50D-04 DEPred=-1.45D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.63D-01 DXMaxT set to 2.08D-01 ITU= -1 1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00633 0.00677 0.00677 0.02972 Eigenvalues --- 0.03438 0.05130 0.14935 0.15991 0.16000 Eigenvalues --- 0.16000 0.16136 0.17880 0.21019 0.22003 Eigenvalues --- 0.30811 0.31349 0.31625 0.31682 0.31778 Eigenvalues --- 0.31877 0.31903 0.35059 0.65062 RFO step: Lambda=-1.04946833D-05 EMin= 5.77451057D-03 Quartic linear search produced a step of -0.67109. Iteration 1 RMS(Cart)= 0.02206315 RMS(Int)= 0.00039715 Iteration 2 RMS(Cart)= 0.00049752 RMS(Int)= 0.00007487 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49091 0.00267 0.00187 0.00191 0.00378 2.49470 R2 2.02638 0.00048 0.00102 -0.00017 0.00086 2.02724 R3 2.02780 -0.00003 0.00059 -0.00041 0.00018 2.02798 R4 2.79164 0.00149 0.00292 -0.00044 0.00248 2.79413 R5 2.03141 -0.00003 0.00012 -0.00011 0.00001 2.03142 R6 2.49091 0.00267 0.00187 0.00192 0.00379 2.49470 R7 2.03141 -0.00003 0.00012 -0.00011 0.00001 2.03142 R8 2.02638 0.00048 0.00102 -0.00017 0.00085 2.02724 R9 2.02780 -0.00003 0.00059 -0.00041 0.00018 2.02798 A1 2.11277 0.00057 0.00430 -0.00125 0.00305 2.11582 A2 2.14635 -0.00078 -0.00419 -0.00092 -0.00511 2.14124 A3 2.02407 0.00021 -0.00011 0.00218 0.00206 2.02613 A4 2.20674 0.00117 0.00310 0.00089 0.00417 2.21091 A5 2.07217 -0.00072 -0.00128 -0.00099 -0.00210 2.07007 A6 2.00338 -0.00039 -0.00139 0.00004 -0.00118 2.00220 A7 2.20674 0.00117 0.00310 0.00089 0.00417 2.21091 A8 2.00338 -0.00039 -0.00139 0.00004 -0.00118 2.00220 A9 2.07217 -0.00072 -0.00129 -0.00099 -0.00210 2.07007 A10 2.11277 0.00057 0.00430 -0.00125 0.00305 2.11582 A11 2.14635 -0.00078 -0.00419 -0.00092 -0.00511 2.14124 A12 2.02407 0.00021 -0.00011 0.00218 0.00206 2.02613 D1 -3.09799 -0.00150 -0.04101 -0.00256 -0.04356 -3.14155 D2 -0.00440 -0.00001 0.00850 -0.00407 0.00442 0.00002 D3 0.03986 -0.00107 -0.04277 0.00352 -0.03924 0.00062 D4 3.13346 0.00043 0.00674 0.00200 0.00873 -3.14100 D5 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D6 3.09523 0.00143 0.04782 -0.00158 0.04625 3.14148 D7 -3.09524 -0.00143 -0.04782 0.00153 -0.04631 -3.14155 D8 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 D9 3.09835 0.00148 0.04072 0.00196 0.04267 3.14102 D10 -0.04023 0.00109 0.04308 -0.00311 0.03996 -0.00027 D11 0.00474 -0.00001 -0.00879 0.00360 -0.00518 -0.00044 D12 -3.13384 -0.00041 -0.00643 -0.00146 -0.00789 3.14146 Item Value Threshold Converged? Maximum Force 0.002674 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.069660 0.001800 NO RMS Displacement 0.021993 0.001200 NO Predicted change in Energy=-5.360966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401979 2.259279 -0.524061 2 6 0 1.742107 1.545987 0.533429 3 1 0 1.013630 3.254110 -0.422422 4 1 0 1.493474 1.888553 -1.526991 5 6 0 2.286481 0.171256 0.533553 6 1 0 1.622588 1.982206 1.508629 7 6 0 2.526980 -0.581681 -0.523807 8 1 0 2.498028 -0.228343 1.508825 9 1 0 2.925438 -1.572489 -0.422011 10 1 0 2.340236 -0.248854 -1.526817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320136 0.000000 3 H 1.072769 2.088543 0.000000 4 H 1.073162 2.103450 1.820732 0.000000 5 C 2.502145 1.478589 3.469585 2.797108 0.000000 6 H 2.063315 1.074982 2.391135 3.039807 2.161264 7 C 3.055598 2.502148 4.124778 2.859470 1.320138 8 H 3.394439 2.161263 4.249780 3.834913 1.074982 9 H 4.124778 3.469587 5.191442 3.905166 2.088545 10 H 2.859472 2.797111 3.905167 2.299026 2.103452 6 7 8 9 10 6 H 0.000000 7 C 3.394441 0.000000 8 H 2.377587 2.063317 0.000000 9 H 4.249782 1.072769 2.391137 0.000000 10 H 3.834916 1.073162 3.039809 1.820733 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 -1.527798 0.499038 0.000087 2 6 0 -0.739296 -0.559746 -0.000011 3 1 0 -2.595720 0.397177 0.000160 4 1 0 -1.149511 1.503316 -0.000420 5 6 0 0.739294 -0.559747 -0.000067 6 1 0 -1.188796 -1.536237 -0.000035 7 6 0 1.527800 0.499037 -0.000007 8 1 0 1.188792 -1.536239 -0.000036 9 1 0 2.595721 0.397173 0.000471 10 1 0 1.149515 1.503316 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8617131 5.7279449 4.5387547 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 105.4803471440 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) = -154.053943122 A.U. after 10 cycles Convg = 0.3064D-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 -0.000036590 -0.000041743 0.000005505 2 6 -0.000006357 -0.000014345 -0.000074692 3 1 0.000016535 -0.000021409 0.000050022 4 1 0.000051355 -0.000046952 0.000013802 5 6 -0.000010478 0.000005981 -0.000076790 6 1 0.000014598 0.000004393 0.000005563 7 6 0.000008888 0.000032648 0.000004311 8 1 0.000008501 0.000004539 0.000005704 9 1 -0.000029402 0.000016336 0.000051469 10 1 -0.000017049 0.000060552 0.000015105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076790 RMS 0.000033047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126181 RMS 0.000054364 Search for a local minimum. Step number 12 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 5 7 8 6 9 11 10 12 DE= -5.16D-05 DEPred=-5.36D-05 R= 9.63D-01 SS= 1.41D+00 RLast= 5.70D-02 DXNew= 3.4919D-01 1.7093D-01 Trust test= 9.63D-01 RLast= 5.70D-02 DXMaxT set to 2.08D-01 ITU= 1 -1 1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00629 0.00677 0.00677 0.02999 Eigenvalues --- 0.03480 0.05198 0.14453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16121 0.17839 0.20848 0.22000 Eigenvalues --- 0.30841 0.31349 0.31616 0.31682 0.31778 Eigenvalues --- 0.31877 0.31903 0.34756 0.66606 RFO step: Lambda=-4.89720215D-07 EMin= 5.77451990D-03 Quartic linear search produced a step of -0.00371. Iteration 1 RMS(Cart)= 0.00097446 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49470 -0.00012 0.00000 -0.00013 -0.00013 2.49456 R2 2.02724 -0.00002 0.00000 -0.00005 -0.00005 2.02719 R3 2.02798 0.00001 0.00000 0.00003 0.00003 2.02801 R4 2.79413 -0.00013 0.00001 -0.00030 -0.00029 2.79383 R5 2.03142 0.00001 0.00000 0.00003 0.00003 2.03145 R6 2.49470 -0.00013 0.00000 -0.00014 -0.00014 2.49456 R7 2.03142 0.00001 0.00000 0.00003 0.00003 2.03145 R8 2.02724 -0.00002 0.00000 -0.00005 -0.00005 2.02719 R9 2.02798 0.00001 0.00000 0.00003 0.00003 2.02801 A1 2.11582 -0.00003 0.00001 -0.00020 -0.00019 2.11563 A2 2.14124 -0.00005 0.00000 -0.00026 -0.00027 2.14097 A3 2.02613 0.00008 -0.00001 0.00046 0.00045 2.02658 A4 2.21091 -0.00010 0.00000 -0.00041 -0.00040 2.21051 A5 2.07007 0.00005 0.00000 0.00025 0.00025 2.07032 A6 2.00220 0.00004 0.00000 0.00016 0.00016 2.00236 A7 2.21091 -0.00010 0.00000 -0.00041 -0.00041 2.21051 A8 2.00220 0.00004 0.00000 0.00016 0.00016 2.00236 A9 2.07007 0.00005 0.00000 0.00024 0.00024 2.07032 A10 2.11582 -0.00003 0.00001 -0.00020 -0.00019 2.11563 A11 2.14124 -0.00005 0.00000 -0.00026 -0.00027 2.14097 A12 2.02613 0.00008 -0.00001 0.00046 0.00045 2.02658 D1 -3.14155 0.00001 -0.00007 0.00187 0.00181 -3.13975 D2 0.00002 0.00000 0.00003 0.00132 0.00135 0.00136 D3 0.00062 -0.00002 -0.00009 -0.00155 -0.00164 -0.00102 D4 -3.14100 -0.00003 0.00000 -0.00210 -0.00209 3.14009 D5 0.00002 0.00000 0.00000 -0.00042 -0.00042 -0.00040 D6 3.14148 0.00000 0.00009 0.00005 0.00014 -3.14157 D7 -3.14155 0.00000 -0.00009 0.00012 0.00002 -3.14153 D8 -0.00009 0.00000 0.00000 0.00058 0.00058 0.00049 D9 3.14102 0.00002 0.00007 0.00234 0.00240 -3.13976 D10 -0.00027 0.00001 0.00009 -0.00096 -0.00087 -0.00115 D11 -0.00044 0.00002 -0.00003 0.00185 0.00182 0.00139 D12 3.14146 0.00000 -0.00001 -0.00145 -0.00145 3.14000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-2.455890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401422 2.258468 -0.524116 2 6 0 1.741750 1.545760 0.533618 3 1 0 1.013948 3.253642 -0.422761 4 1 0 1.494887 1.887794 -1.526899 5 6 0 2.286957 0.171528 0.533693 6 1 0 1.622194 1.982138 1.508761 7 6 0 2.527446 -0.580904 -0.523936 8 1 0 2.498599 -0.228210 1.508906 9 1 0 2.924517 -1.572259 -0.422303 10 1 0 2.339220 -0.247934 -1.526638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320067 0.000000 3 H 1.072744 2.088353 0.000000 4 H 1.073177 2.103249 1.820979 0.000000 5 C 2.501690 1.478433 3.469119 2.796245 0.000000 6 H 2.063416 1.074999 2.391121 3.039792 2.161244 7 C 3.054499 2.501687 4.123670 2.857723 1.320064 8 H 3.394193 2.161245 4.249567 3.834191 1.074999 9 H 4.123670 3.469116 5.190337 3.903325 2.088350 10 H 2.857721 2.796241 3.903323 2.296570 2.103247 6 7 8 9 10 6 H 0.000000 7 C 3.394190 0.000000 8 H 2.377757 2.063413 0.000000 9 H 4.249564 1.072744 2.391117 0.000000 10 H 3.834188 1.073177 3.039790 1.820979 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 -1.527250 0.499155 -0.000276 2 6 0 -0.739216 -0.559890 -0.000246 3 1 0 -2.595169 0.397529 0.001050 4 1 0 -1.148287 1.503194 0.000981 5 6 0 0.739218 -0.559888 0.000234 6 1 0 -1.188876 -1.536327 -0.000146 7 6 0 1.527249 0.499156 0.000294 8 1 0 1.188881 -1.536324 0.000146 9 1 0 2.595167 0.397532 -0.001018 10 1 0 1.148282 1.503194 -0.001052 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8550512 5.7314599 4.5406744 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 105.4919449603 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) = -154.053942813 A.U. after 8 cycles Convg = 0.4407D-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 0.000195732 0.000112393 -0.000021061 2 6 0.000021302 0.000013459 0.000000647 3 1 -0.000088016 -0.000041559 0.000008988 4 1 -0.000067578 -0.000031035 0.000022288 5 6 -0.000019162 -0.000010386 0.000005555 6 1 -0.000020456 -0.000002727 -0.000013593 7 6 -0.000205668 -0.000118562 -0.000000467 8 1 0.000020073 0.000002774 -0.000015449 9 1 0.000089425 0.000042037 -0.000001140 10 1 0.000074348 0.000033605 0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205668 RMS 0.000068884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097329 RMS 0.000040448 Search for a local minimum. Step number 13 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 5 7 8 6 9 11 10 12 13 DE= 3.09D-07 DEPred=-2.46D-07 R=-1.26D+00 Trust test=-1.26D+00 RLast= 5.09D-03 DXMaxT set to 1.04D-01 ITU= -1 1 -1 1 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00578 0.00631 0.00677 0.02898 0.03090 Eigenvalues --- 0.03995 0.05181 0.11209 0.15888 0.16000 Eigenvalues --- 0.16000 0.16000 0.16609 0.20020 0.22000 Eigenvalues --- 0.30769 0.31349 0.31602 0.31682 0.31801 Eigenvalues --- 0.31877 0.31903 0.33422 0.62208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.46593097D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30677 0.69323 Iteration 1 RMS(Cart)= 0.00094604 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49456 0.00000 0.00009 -0.00020 -0.00011 2.49446 R2 2.02719 -0.00001 0.00003 -0.00010 -0.00006 2.02713 R3 2.02801 -0.00002 -0.00002 0.00002 0.00000 2.02801 R4 2.79383 0.00003 0.00020 -0.00049 -0.00028 2.79355 R5 2.03145 -0.00001 -0.00002 0.00004 0.00002 2.03147 R6 2.49456 0.00001 0.00010 -0.00021 -0.00011 2.49445 R7 2.03145 -0.00001 -0.00002 0.00004 0.00002 2.03147 R8 2.02719 -0.00001 0.00003 -0.00010 -0.00006 2.02713 R9 2.02801 -0.00002 -0.00002 0.00002 0.00000 2.02801 A1 2.11563 0.00000 0.00013 -0.00036 -0.00023 2.11540 A2 2.14097 -0.00001 0.00018 -0.00044 -0.00026 2.14072 A3 2.02658 0.00001 -0.00031 0.00080 0.00049 2.02707 A4 2.21051 0.00003 0.00028 -0.00061 -0.00033 2.21018 A5 2.07032 -0.00002 -0.00017 0.00034 0.00017 2.07049 A6 2.00236 0.00000 -0.00011 0.00027 0.00016 2.00252 A7 2.21051 0.00003 0.00028 -0.00061 -0.00033 2.21018 A8 2.00236 0.00000 -0.00011 0.00027 0.00016 2.00252 A9 2.07032 -0.00002 -0.00017 0.00034 0.00017 2.07049 A10 2.11563 0.00000 0.00013 -0.00036 -0.00023 2.11540 A11 2.14097 -0.00001 0.00018 -0.00044 -0.00026 2.14072 A12 2.02658 0.00001 -0.00031 0.00080 0.00049 2.02707 D1 -3.13975 -0.00010 -0.00125 -0.00131 -0.00256 3.14088 D2 0.00136 -0.00007 -0.00093 -0.00114 -0.00208 -0.00071 D3 -0.00102 0.00005 0.00113 0.00003 0.00117 0.00015 D4 3.14009 0.00008 0.00145 0.00020 0.00166 -3.14144 D5 -0.00040 0.00002 0.00029 0.00028 0.00057 0.00017 D6 -3.14157 0.00000 -0.00010 -0.00023 -0.00033 3.14129 D7 -3.14153 0.00000 -0.00002 0.00012 0.00010 -3.14143 D8 0.00049 -0.00003 -0.00040 -0.00040 -0.00080 -0.00031 D9 -3.13976 -0.00010 -0.00167 -0.00083 -0.00249 3.14093 D10 -0.00115 0.00006 0.00061 0.00079 0.00140 0.00025 D11 0.00139 -0.00007 -0.00126 -0.00029 -0.00156 -0.00017 D12 3.14000 0.00008 0.00101 0.00132 0.00233 -3.14085 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002513 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-6.107223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402380 2.258352 -0.524255 2 6 0 1.742248 1.545876 0.533711 3 1 0 1.013523 3.252954 -0.422932 4 1 0 1.494586 1.886545 -1.526736 5 6 0 2.286324 0.171357 0.533845 6 1 0 1.622754 1.982450 1.508784 7 6 0 2.526405 -0.580820 -0.523983 8 1 0 2.498222 -0.228452 1.508983 9 1 0 2.924780 -1.571635 -0.422531 10 1 0 2.339721 -0.246605 -1.526559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320009 0.000000 3 H 1.072711 2.088138 0.000000 4 H 1.073177 2.103052 1.821230 0.000000 5 C 2.501296 1.478283 3.468672 2.795480 0.000000 6 H 2.063476 1.075009 2.390997 3.039737 2.161224 7 C 3.053576 2.501291 4.122723 2.856230 1.320004 8 H 3.393984 2.161225 4.249331 3.833548 1.075009 9 H 4.122723 3.468667 5.189370 3.901760 2.088133 10 H 2.856227 2.795474 3.901757 2.294467 2.103048 6 7 8 9 10 6 H 0.000000 7 C 3.393978 0.000000 8 H 2.377927 2.063471 0.000000 9 H 4.249326 1.072711 2.390991 0.000000 10 H 3.833541 1.073177 3.039732 1.821230 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 -1.526790 0.499258 0.000098 2 6 0 -0.739140 -0.560001 0.000054 3 1 0 -2.594686 0.397739 -0.000424 4 1 0 -1.147238 1.503076 -0.000135 5 6 0 0.739144 -0.559999 -0.000128 6 1 0 -1.188959 -1.536375 0.000152 7 6 0 1.526786 0.499260 -0.000095 8 1 0 1.188968 -1.536370 0.000163 9 1 0 2.594683 0.397745 0.000371 10 1 0 1.147229 1.503076 0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8499988 5.7344509 4.5423327 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 105.5023272616 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) = -154.053943062 A.U. after 8 cycles Convg = 0.4673D-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 -0.000090759 0.000038996 0.000000765 2 6 -0.000007861 0.000024602 0.000065868 3 1 0.000026736 0.000031943 -0.000048142 4 1 -0.000006388 0.000052439 0.000009502 5 6 0.000053732 -0.000002307 0.000068203 6 1 -0.000012681 0.000003807 -0.000026208 7 6 0.000086364 -0.000045044 -0.000011328 8 1 -0.000019643 -0.000016181 -0.000025183 9 1 -0.000020853 -0.000029715 -0.000044936 10 1 -0.000008645 -0.000058540 0.000011457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090759 RMS 0.000039988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174607 RMS 0.000063367 Search for a local minimum. Step number 14 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 5 7 8 6 9 11 10 12 13 14 DE= -2.50D-07 DEPred=-6.11D-07 R= 4.09D-01 Trust test= 4.09D-01 RLast= 5.77D-03 DXMaxT set to 1.04D-01 ITU= 0 -1 1 -1 1 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00577 0.00633 0.00678 0.02832 0.03520 Eigenvalues --- 0.05044 0.05211 0.12185 0.16000 0.16000 Eigenvalues --- 0.16000 0.16326 0.17281 0.22000 0.22100 Eigenvalues --- 0.31349 0.31528 0.31672 0.31688 0.31877 Eigenvalues --- 0.31903 0.32147 0.38493 0.58573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.31472621D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.38521 0.18904 0.42575 Iteration 1 RMS(Cart)= 0.00073625 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49446 0.00012 0.00012 -0.00001 0.00011 2.49457 R2 2.02713 0.00002 0.00006 -0.00002 0.00004 2.02717 R3 2.02801 -0.00003 -0.00001 -0.00003 -0.00004 2.02797 R4 2.79355 0.00017 0.00030 0.00003 0.00033 2.79388 R5 2.03147 -0.00002 -0.00003 -0.00002 -0.00004 2.03143 R6 2.49445 0.00012 0.00013 0.00000 0.00012 2.49457 R7 2.03147 -0.00002 -0.00003 -0.00002 -0.00004 2.03143 R8 2.02713 0.00002 0.00006 -0.00002 0.00004 2.02717 R9 2.02801 -0.00003 -0.00001 -0.00003 -0.00004 2.02797 A1 2.11540 0.00003 0.00022 -0.00001 0.00021 2.11561 A2 2.14072 0.00003 0.00027 -0.00009 0.00018 2.14090 A3 2.02707 -0.00006 -0.00049 0.00010 -0.00039 2.02668 A4 2.21018 0.00013 0.00038 0.00005 0.00043 2.21061 A5 2.07049 -0.00008 -0.00021 -0.00007 -0.00028 2.07021 A6 2.00252 -0.00005 -0.00017 0.00002 -0.00015 2.00237 A7 2.21018 0.00013 0.00038 0.00005 0.00043 2.21061 A8 2.00252 -0.00005 -0.00017 0.00002 -0.00015 2.00237 A9 2.07049 -0.00008 -0.00021 -0.00007 -0.00028 2.07021 A10 2.11540 0.00003 0.00022 -0.00001 0.00021 2.11561 A11 2.14072 0.00003 0.00027 -0.00009 0.00019 2.14090 A12 2.02707 -0.00006 -0.00049 0.00010 -0.00039 2.02668 D1 3.14088 0.00004 0.00081 0.00004 0.00084 -3.14147 D2 -0.00071 0.00003 0.00070 0.00000 0.00070 -0.00001 D3 0.00015 -0.00001 -0.00002 0.00007 0.00005 0.00020 D4 -3.14144 -0.00001 -0.00013 0.00003 -0.00009 -3.14153 D5 0.00017 -0.00001 -0.00017 -0.00021 -0.00039 -0.00021 D6 3.14129 0.00001 0.00014 0.00010 0.00024 3.14153 D7 -3.14143 -0.00001 -0.00007 -0.00018 -0.00025 3.14151 D8 -0.00031 0.00001 0.00025 0.00013 0.00038 0.00007 D9 3.14093 0.00003 0.00051 0.00028 0.00079 -3.14146 D10 0.00025 -0.00002 -0.00049 0.00043 -0.00006 0.00019 D11 -0.00017 0.00001 0.00018 -0.00004 0.00015 -0.00003 D12 -3.14085 -0.00004 -0.00082 0.00011 -0.00071 -3.14156 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-2.333771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401993 2.258819 -0.524142 2 6 0 1.742099 1.545912 0.533530 3 1 0 1.013581 3.253595 -0.422608 4 1 0 1.494140 1.887658 -1.526844 5 6 0 2.286620 0.171383 0.533644 6 1 0 1.622554 1.982301 1.508655 7 6 0 2.526852 -0.581266 -0.523897 8 1 0 2.498239 -0.228369 1.508841 9 1 0 2.924859 -1.572224 -0.422188 10 1 0 2.340005 -0.247787 -1.526665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320068 0.000000 3 H 1.072731 2.088330 0.000000 4 H 1.073156 2.103192 1.821005 0.000000 5 C 2.501773 1.478457 3.469161 2.796290 0.000000 6 H 2.063340 1.074986 2.390986 3.039688 2.161262 7 C 3.054733 2.501775 4.123883 2.857969 1.320070 8 H 3.394243 2.161262 4.249562 3.834211 1.074986 9 H 4.123883 3.469163 5.190522 3.903589 2.088331 10 H 2.857970 2.796292 3.903591 2.296871 2.103194 6 7 8 9 10 6 H 0.000000 7 C 3.394245 0.000000 8 H 2.377790 2.063342 0.000000 9 H 4.249564 1.072731 2.390988 0.000000 10 H 3.834213 1.073156 3.039690 1.821005 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 -1.527366 0.499130 0.000017 2 6 0 -0.739229 -0.559841 -0.000046 3 1 0 -2.595260 0.397378 0.000055 4 1 0 -1.148434 1.503159 -0.000034 5 6 0 0.739228 -0.559842 0.000048 6 1 0 -1.188897 -1.536260 -0.000048 7 6 0 1.527367 0.499129 -0.000016 8 1 0 1.188893 -1.536262 0.000035 9 1 0 2.595261 0.397376 -0.000056 10 1 0 1.148437 1.503159 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8576684 5.7307628 4.5403492 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 105.4907326342 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) = -154.053943288 A.U. after 8 cycles Convg = 0.2178D-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 -0.000009534 -0.000002656 -0.000000373 2 6 0.000020020 0.000007997 0.000001252 3 1 -0.000003293 0.000000883 -0.000000960 4 1 0.000005399 0.000001899 -0.000002238 5 6 -0.000020670 -0.000009816 0.000001763 6 1 0.000000094 -0.000001160 0.000001475 7 6 0.000008516 0.000003800 0.000000560 8 1 0.000001192 0.000001539 0.000001260 9 1 0.000003044 -0.000000922 -0.000001110 10 1 -0.000004767 -0.000001564 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020670 RMS 0.000006524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007177 RMS 0.000002786 Search for a local minimum. Step number 15 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 5 7 8 6 9 11 10 12 13 14 15 DE= -2.26D-07 DEPred=-2.33D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.99D-03 DXMaxT set to 1.04D-01 ITU= 0 0 -1 1 -1 1 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00578 0.00648 0.00753 0.02994 0.03539 Eigenvalues --- 0.05205 0.05225 0.11947 0.16000 0.16000 Eigenvalues --- 0.16000 0.16333 0.17281 0.22000 0.22176 Eigenvalues --- 0.31349 0.31515 0.31661 0.31689 0.31877 Eigenvalues --- 0.31903 0.32284 0.38601 0.68205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39323 0.22457 0.11611 0.26609 Iteration 1 RMS(Cart)= 0.00011815 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49457 0.00000 0.00001 0.00000 0.00001 2.49457 R2 2.02717 0.00000 0.00001 -0.00001 0.00000 2.02717 R3 2.02797 0.00000 0.00002 -0.00002 0.00000 2.02797 R4 2.79388 0.00000 -0.00001 0.00003 0.00001 2.79389 R5 2.03143 0.00000 0.00001 -0.00001 0.00000 2.03143 R6 2.49457 0.00000 0.00001 0.00000 0.00000 2.49457 R7 2.03143 0.00000 0.00001 -0.00001 0.00000 2.03143 R8 2.02717 0.00000 0.00001 -0.00001 0.00000 2.02717 R9 2.02797 0.00000 0.00002 -0.00002 0.00000 2.02797 A1 2.11561 0.00000 0.00001 0.00000 0.00001 2.11562 A2 2.14090 0.00000 0.00006 -0.00006 0.00000 2.14090 A3 2.02668 0.00000 -0.00007 0.00006 -0.00001 2.02667 A4 2.21061 0.00000 -0.00003 0.00004 0.00002 2.21062 A5 2.07021 0.00000 0.00004 -0.00005 -0.00001 2.07020 A6 2.00237 0.00000 -0.00001 0.00001 -0.00001 2.00236 A7 2.21061 0.00000 -0.00003 0.00004 0.00001 2.21062 A8 2.00237 0.00000 -0.00001 0.00001 -0.00001 2.00236 A9 2.07021 0.00000 0.00004 -0.00005 -0.00001 2.07020 A10 2.11561 0.00000 0.00001 0.00000 0.00001 2.11562 A11 2.14090 0.00000 0.00006 -0.00006 0.00000 2.14090 A12 2.02668 0.00000 -0.00007 0.00006 -0.00001 2.02667 D1 -3.14147 0.00000 -0.00001 -0.00027 -0.00028 3.14144 D2 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D3 0.00020 -0.00001 -0.00004 -0.00041 -0.00045 -0.00025 D4 -3.14153 0.00000 -0.00002 -0.00012 -0.00014 3.14152 D5 -0.00021 0.00000 0.00013 0.00018 0.00031 0.00010 D6 3.14153 0.00000 -0.00006 0.00008 0.00002 3.14155 D7 3.14151 0.00000 0.00011 -0.00010 0.00001 3.14152 D8 0.00007 0.00000 -0.00008 -0.00020 -0.00028 -0.00021 D9 -3.14146 0.00000 -0.00017 -0.00011 -0.00027 3.14145 D10 0.00019 -0.00001 -0.00027 -0.00017 -0.00043 -0.00024 D11 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 D12 -3.14156 0.00000 -0.00008 -0.00006 -0.00014 3.14149 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-9.221708D-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) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4785 -DE/DX = 0.0 ! ! R5 R(2,6) 1.075 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3201 -DE/DX = 0.0 ! ! R7 R(5,8) 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) 121.2155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6645 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.12 -DE/DX = 0.0 ! ! A4 A(1,2,5) 126.6584 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.6143 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7273 -DE/DX = 0.0 ! ! A7 A(2,5,7) 126.6584 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.7273 -DE/DX = 0.0 ! ! A9 A(7,5,8) 118.6143 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.2155 -DE/DX = 0.0 ! ! A11 A(5,7,10) 122.6646 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1199 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0073 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0006 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0115 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0036 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -0.0123 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 179.9964 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) 179.9954 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 0.004 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) 180.0075 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.011 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) -0.0015 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) 180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401993 2.258819 -0.524142 2 6 0 1.742099 1.545912 0.533530 3 1 0 1.013581 3.253595 -0.422608 4 1 0 1.494140 1.887658 -1.526844 5 6 0 2.286620 0.171383 0.533644 6 1 0 1.622554 1.982301 1.508655 7 6 0 2.526852 -0.581266 -0.523897 8 1 0 2.498239 -0.228369 1.508841 9 1 0 2.924859 -1.572224 -0.422188 10 1 0 2.340005 -0.247787 -1.526665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320068 0.000000 3 H 1.072731 2.088330 0.000000 4 H 1.073156 2.103192 1.821005 0.000000 5 C 2.501773 1.478457 3.469161 2.796290 0.000000 6 H 2.063340 1.074986 2.390986 3.039688 2.161262 7 C 3.054733 2.501775 4.123883 2.857969 1.320070 8 H 3.394243 2.161262 4.249562 3.834211 1.074986 9 H 4.123883 3.469163 5.190522 3.903589 2.088331 10 H 2.857970 2.796292 3.903591 2.296871 2.103194 6 7 8 9 10 6 H 0.000000 7 C 3.394245 0.000000 8 H 2.377790 2.063342 0.000000 9 H 4.249564 1.072731 2.390988 0.000000 10 H 3.834213 1.073156 3.039690 1.821005 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 -1.527366 0.499130 0.000017 2 6 0 -0.739229 -0.559841 -0.000046 3 1 0 -2.595260 0.397378 0.000055 4 1 0 -1.148434 1.503159 -0.000034 5 6 0 0.739228 -0.559842 0.000048 6 1 0 -1.188897 -1.536260 -0.000048 7 6 0 1.527367 0.499129 -0.000016 8 1 0 1.188893 -1.536262 0.000035 9 1 0 2.595261 0.397376 -0.000056 10 1 0 1.148437 1.503159 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8576684 5.7307628 4.5403492 ********************************************************************** 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 -0.72719 -0.67653 -0.61704 Alpha occ. eigenvalues -- -0.58718 -0.51516 -0.48954 -0.44450 -0.32535 Alpha virt. eigenvalues -- 0.12361 0.27048 0.28341 0.28714 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38742 0.40188 0.51438 0.57167 Alpha virt. eigenvalues -- 0.66830 0.83501 0.90952 0.96424 0.97086 Alpha virt. eigenvalues -- 1.03804 1.08825 1.10726 1.12658 1.13213 Alpha virt. eigenvalues -- 1.14093 1.31380 1.32315 1.38046 1.40610 Alpha virt. eigenvalues -- 1.44622 1.49707 1.60662 1.68678 1.69149 Alpha virt. eigenvalues -- 1.83644 1.97928 2.22945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193061 0.541615 0.396528 0.398292 -0.080307 -0.040385 2 C 0.541615 5.209054 -0.050348 -0.052817 0.319365 0.401727 3 H 0.396528 -0.050348 0.457755 -0.021434 0.002447 -0.002514 4 H 0.398292 -0.052817 -0.021434 0.460336 -0.001506 0.002143 5 C -0.080307 0.319365 0.002447 -0.001506 5.209053 -0.038510 6 H -0.040385 0.401727 -0.002514 0.002143 -0.038510 0.446987 7 C -0.003572 -0.080306 -0.000039 0.000690 0.541615 0.001918 8 H 0.001918 -0.038510 -0.000041 0.000058 0.401727 -0.000475 9 H -0.000039 0.002447 0.000000 -0.000031 -0.050348 -0.000041 10 H 0.000690 -0.001506 -0.000031 0.002517 -0.052817 0.000058 7 8 9 10 1 C -0.003572 0.001918 -0.000039 0.000690 2 C -0.080306 -0.038510 0.002447 -0.001506 3 H -0.000039 -0.000041 0.000000 -0.000031 4 H 0.000690 0.000058 -0.000031 0.002517 5 C 0.541615 0.401727 -0.050348 -0.052817 6 H 0.001918 -0.000475 -0.000041 0.000058 7 C 5.193061 -0.040385 0.396527 0.398292 8 H -0.040385 0.446987 -0.002514 0.002143 9 H 0.396527 -0.002514 0.457755 -0.021434 10 H 0.398292 0.002143 -0.021434 0.460336 Mulliken atomic charges: 1 1 C -0.407800 2 C -0.250720 3 H 0.217677 4 H 0.211752 5 C -0.250720 6 H 0.229091 7 C -0.407801 8 H 0.229091 9 H 0.217677 10 H 0.211752 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021629 2 C -0.021628 5 C -0.021628 7 C 0.021628 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 304.7819 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= -22.9060 YY= -22.5250 ZZ= -29.2819 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9983 YY= 2.3793 ZZ= -4.3776 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2888 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.2974 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0269 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.2563 YYYY= -89.2182 ZZZZ= -30.8467 XXXY= 0.0000 XXXZ= -0.0019 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -61.6179 XXZZ= -59.8791 YYZZ= -23.0583 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.054907326342D+02 E-N=-5.688199272248D+02 KE= 1.537321571884D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C4H6|ECM10|03-Dec-2012|0||# opt hf/ 3-21g geom=connectivity||cis-butadiene initial opt||0,1|C,1.4019930838 ,2.2588193172,-0.5241421657|C,1.7420993011,1.5459122173,0.533530173|H, 1.0135806668,3.2535950761,-0.4226079123|H,1.4941398684,1.8876583514,-1 .5268444257|C,2.2866202153,0.1713828258,0.5336439075|H,1.6225539019,1. 9823007865,1.5086546713|C,2.5268518329,-0.5812661455,-0.5238970135|H,2 .4982392178,-0.2283688001,1.5088413214|H,2.9248588404,-1.5722242219,-0 .4221876155|H,2.3400049317,-0.2477870269,-1.5266648205||Version=EM64W- G09RevC.01|State=1-A|HF=-154.0539433|RMSD=2.178e-009|RMSF=6.524e-006|D ipole=0.0006253,0.0002494,0.0134095|Quadrupole=-2.6007685,0.84473,1.75 60385,-1.6184143,0.2367255,0.0937816|PG=C01 [X(C4H6)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 18:57:27 2012.