Entering Link 1 = C:\G09W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\butadiene321g.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54881 -0.84909 -0.10587 H 2.04163 -1.79581 -0.03008 H 0.49156 -0.80967 -0.26579 C 2.25907 0.30021 0. C 1.57749 2.5101 0.70469 H 2.11399 3.37819 1.0264 H 0.50766 2.50721 0.72329 C 2.24834 1.41427 0.27377 H 3.25959 0.06952 -0.30106 H 3.25111 1.7497 0.10995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,8) 1.1473 estimate D2E/DX2 ! ! R5 R(4,9) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3552 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,8) 146.8526 estimate D2E/DX2 ! ! A5 A(1,4,9) 106.5737 estimate D2E/DX2 ! ! A6 A(8,4,9) 106.5737 estimate D2E/DX2 ! ! A7 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A8 A(6,5,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,5,8) 119.8865 estimate D2E/DX2 ! ! A10 A(4,8,5) 149.9652 estimate D2E/DX2 ! ! A11 A(4,8,10) 105.0174 estimate D2E/DX2 ! ! A12 A(5,8,10) 105.0174 estimate D2E/DX2 ! ! D1 D(2,1,4,8) -154.1242 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 25.8758 estimate D2E/DX2 ! ! D3 D(3,1,4,8) 25.8758 estimate D2E/DX2 ! ! D4 D(3,1,4,9) -154.1242 estimate D2E/DX2 ! ! D5 D(1,4,8,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,4,8,5) -180.0 estimate D2E/DX2 ! ! D8 D(9,4,8,10) 0.0 estimate D2E/DX2 ! ! D9 D(6,5,8,4) 165.6897 estimate D2E/DX2 ! ! D10 D(6,5,8,10) -14.3103 estimate D2E/DX2 ! ! D11 D(7,5,8,4) -14.3103 estimate D2E/DX2 ! ! D12 D(7,5,8,10) 165.6897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548806 -0.849091 -0.105866 2 1 0 2.041634 -1.795809 -0.030076 3 1 0 0.491559 -0.809667 -0.265791 4 6 0 2.259068 0.300208 0.000000 5 6 0 1.577493 2.510097 0.704695 6 1 0 2.113988 3.378186 1.026401 7 1 0 0.507658 2.507212 0.723285 8 6 0 2.248339 1.414269 0.273774 9 1 0 3.259591 0.069516 -0.301056 10 1 0 3.251111 1.749695 0.109954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 C 3.455716 4.392738 3.625180 2.417592 0.000000 6 H 4.412633 5.281250 4.673344 3.247845 1.070000 7 H 3.610574 4.629970 3.461245 2.908857 1.070000 8 C 2.399223 3.231045 2.885012 1.147257 1.355200 9 H 1.951595 2.244167 2.904515 1.070000 3.130084 10 H 3.114179 3.748739 3.782413 1.759902 1.932078 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.107479 2.103938 0.000000 9 H 3.744576 3.816382 1.778039 0.000000 10 H 2.187443 2.911450 1.070000 1.729741 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 -1.725447 0.361565 0.028281 2 1 0 -2.624895 -0.090674 0.390734 3 1 0 -1.732258 1.384129 -0.286704 4 6 0 -0.577662 -0.356332 -0.033210 5 6 0 1.730259 0.360185 0.036475 6 1 0 2.653370 -0.147853 0.222658 7 1 0 1.723678 1.421583 -0.098764 8 6 0 0.569407 -0.336055 -0.028634 9 1 0 -0.864410 -1.383027 -0.125793 10 1 0 0.865171 -1.360335 -0.119598 --------------------------------------------------------------------- Rotational constants (GHZ): 35.6661171 4.9799738 4.3979737 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 108.8924319054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -153.870754972 A.U. after 13 cycles Convg = 0.5462D-08 -V/T = 1.9945 ********************************************************************** 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 -- -11.17670 -11.17385 -11.15193 -11.14809 -1.15188 Alpha occ. eigenvalues -- -0.99253 -0.91092 -0.70655 -0.70557 -0.63253 Alpha occ. eigenvalues -- -0.59945 -0.54800 -0.47667 -0.42767 -0.28008 Alpha virt. eigenvalues -- 0.07362 0.23747 0.31648 0.31979 0.33256 Alpha virt. eigenvalues -- 0.38516 0.39572 0.45222 0.53668 0.59796 Alpha virt. eigenvalues -- 0.74725 0.81027 0.93836 0.96039 1.03071 Alpha virt. eigenvalues -- 1.05389 1.07391 1.08147 1.16874 1.19330 Alpha virt. eigenvalues -- 1.20751 1.30579 1.33180 1.35387 1.42083 Alpha virt. eigenvalues -- 1.51178 1.56809 1.57608 1.63543 1.84966 Alpha virt. eigenvalues -- 1.90339 1.93287 2.39107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201980 0.402919 0.391697 0.494008 -0.003004 -0.000035 2 H 0.402919 0.446359 -0.020107 -0.053642 -0.000033 0.000000 3 H 0.391697 -0.020107 0.480828 -0.068535 0.000465 -0.000004 4 C 0.494008 -0.053642 -0.068535 5.366274 -0.048949 0.000899 5 C -0.003004 -0.000033 0.000465 -0.048949 5.180518 0.407904 6 H -0.000035 0.000000 -0.000004 0.000899 0.407904 0.445473 7 H 0.000506 -0.000005 -0.000060 0.001535 0.392853 -0.020010 8 C -0.065746 0.001250 0.001974 0.266554 0.490802 -0.054315 9 H -0.064975 -0.004469 0.004319 0.464171 0.006961 -0.000123 10 H 0.007927 -0.000145 -0.000201 -0.118341 -0.067088 -0.005446 7 8 9 10 1 C 0.000506 -0.065746 -0.064975 0.007927 2 H -0.000005 0.001250 -0.004469 -0.000145 3 H -0.000060 0.001974 0.004319 -0.000201 4 C 0.001535 0.266554 0.464171 -0.118341 5 C 0.392853 0.490802 0.006961 -0.067088 6 H -0.020010 -0.054315 -0.000123 -0.005446 7 H 0.484533 -0.068451 -0.000200 0.004511 8 C -0.068451 5.351810 -0.118284 0.460457 9 H -0.000200 -0.118284 0.533749 -0.039047 10 H 0.004511 0.460457 -0.039047 0.547489 Mulliken atomic charges: 1 1 C -0.365275 2 H 0.227873 3 H 0.209625 4 C -0.303974 5 C -0.360429 6 H 0.225657 7 H 0.204789 8 C -0.266050 9 H 0.217899 10 H 0.209885 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072224 4 C -0.086075 5 C 0.070017 8 C -0.056165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 313.1256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1020 Y= -0.0596 Z= -0.0569 Tot= 0.1312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2777 YY= -23.5317 ZZ= -28.3132 XY= -0.1644 XZ= -0.1667 YZ= -0.3629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4298 YY= 1.1758 ZZ= -3.6056 XY= -0.1644 XZ= -0.1667 YZ= -0.3629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1721 YYY= -0.0010 ZZZ= -0.1121 XYY= 0.0623 XXY= -0.3581 XXZ= 2.9984 XZZ= -0.5735 YZZ= -0.1975 YYZ= -1.3651 XYZ= 0.3715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8345 YYYY= -67.1380 ZZZZ= -31.1075 XXXY= -1.4973 XXXZ= -2.5330 YYYX= 0.2033 YYYZ= -0.8703 ZZZX= -0.3025 ZZZY= -0.3724 XXYY= -64.5245 XXZZ= -64.7653 YYZZ= -17.9111 XXYZ= -2.3317 YYXZ= 0.5167 ZZXY= -0.2488 N-N= 1.088924319054D+02 E-N=-5.760861968583D+02 KE= 1.547246573322D+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 -0.019715032 0.040427749 0.004448091 2 1 0.000554244 -0.000693046 -0.015413061 3 1 -0.008752271 -0.009313512 0.015173738 4 6 0.016735676 -0.539665157 -0.138382579 5 6 -0.024103142 -0.043654408 -0.010432514 6 1 -0.002019107 0.002689762 -0.007500393 7 1 -0.005800163 0.005645828 0.012773312 8 6 0.022212291 0.550868035 0.112339344 9 1 0.011316501 -0.031833794 0.011416345 10 1 0.009571002 0.025528544 0.015577719 ------------------------------------------------------------------- Cartesian Forces: Max 0.550868035 RMS 0.145494757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.554716840 RMS 0.100244893 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. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04057 Eigenvalues --- 0.04057 0.05432 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 1.365091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.44694892D-01 EMin= 2.68137386D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.11963929 RMS(Int)= 0.00530667 Iteration 2 RMS(Cart)= 0.00641295 RMS(Int)= 0.00004710 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00004697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00022 0.00000 -0.00022 -0.00022 2.02179 R2 2.02201 0.00604 0.00000 0.00597 0.00597 2.02798 R3 2.56096 -0.01150 0.00000 -0.00895 -0.00895 2.55201 R4 2.16800 0.55472 0.00000 0.21026 0.21026 2.37826 R5 2.02201 0.01423 0.00000 0.01408 0.01408 2.03608 R6 2.02201 -0.00109 0.00000 -0.00107 -0.00107 2.02093 R7 2.02201 0.00601 0.00000 0.00594 0.00594 2.02795 R8 2.56096 -0.01440 0.00000 -0.01121 -0.01121 2.54975 R9 2.02201 0.01459 0.00000 0.01443 0.01443 2.03643 A1 2.09241 -0.00770 0.00000 -0.01162 -0.01162 2.08080 A2 2.09836 -0.00393 0.00000 -0.00592 -0.00592 2.09243 A3 2.09241 0.01163 0.00000 0.01754 0.01754 2.10995 A4 2.56306 -0.07408 0.00000 -0.09727 -0.09728 2.46578 A5 1.86006 0.01147 0.00000 0.01009 0.01008 1.87014 A6 1.86006 0.06260 0.00000 0.08718 0.08716 1.94722 A7 2.09241 -0.00765 0.00000 -0.01154 -0.01154 2.08087 A8 2.09836 -0.00453 0.00000 -0.00683 -0.00683 2.09153 A9 2.09241 0.01218 0.00000 0.01837 0.01837 2.11078 A10 2.61739 -0.08434 0.00000 -0.11074 -0.11075 2.50664 A11 1.83290 0.06796 0.00000 0.09426 0.09425 1.92715 A12 1.83290 0.01638 0.00000 0.01649 0.01648 1.84938 D1 -2.68997 -0.01063 0.00000 -0.02419 -0.02428 -2.71425 D2 0.45162 -0.01614 0.00000 -0.03597 -0.03589 0.41573 D3 0.45162 -0.01153 0.00000 -0.02622 -0.02630 0.42532 D4 -2.68997 -0.01704 0.00000 -0.03800 -0.03792 -2.72789 D5 0.00000 -0.00012 0.00000 -0.00034 -0.00037 -0.00037 D6 3.14159 -0.00388 0.00000 -0.00838 -0.00851 3.13308 D7 3.14159 0.00538 0.00000 0.01144 0.01157 -3.13003 D8 0.00000 0.00162 0.00000 0.00340 0.00342 0.00342 D9 2.89183 0.00511 0.00000 0.01169 0.01174 2.90357 D10 -0.24976 0.00887 0.00000 0.01973 0.01967 -0.23009 D11 -0.24976 0.00673 0.00000 0.01532 0.01537 -0.23439 D12 2.89183 0.01048 0.00000 0.02336 0.02331 2.91514 Item Value Threshold Converged? Maximum Force 0.554717 0.000450 NO RMS Force 0.100245 0.000300 NO Maximum Displacement 0.279087 0.001800 NO RMS Displacement 0.120968 0.001200 NO Predicted change in Energy=-1.147661D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526618 -0.822086 -0.094658 2 1 0 1.936433 -1.808132 -0.028209 3 1 0 0.465979 -0.701936 -0.205473 4 6 0 2.343676 0.251581 -0.036278 5 6 0 1.555817 2.482534 0.699105 6 1 0 2.001794 3.392379 1.041118 7 1 0 0.487183 2.385255 0.713023 8 6 0 2.338510 1.474358 0.261493 9 1 0 3.322311 -0.076721 -0.345127 10 1 0 3.320926 1.897382 0.130327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069883 0.000000 3 H 1.073159 1.848602 0.000000 4 C 1.350464 2.099602 2.112716 0.000000 5 C 3.398739 4.368486 3.485234 2.477633 0.000000 6 H 4.390614 5.309712 4.547101 3.338005 1.069432 7 H 3.466960 4.498249 3.220998 2.925848 1.073143 8 C 2.461640 3.319689 2.908726 1.258523 1.349270 9 H 1.960311 2.240285 2.927290 1.077448 3.280352 10 H 3.265833 3.958887 3.875556 1.921311 1.944613 6 7 8 9 10 6 H 0.000000 7 H 1.848240 0.000000 8 C 2.097616 2.112113 0.000000 9 H 3.962334 3.901148 1.934347 0.000000 10 H 2.191955 2.933880 1.077634 2.030552 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 -1.697232 0.406883 0.023434 2 1 0 -2.638009 0.043251 0.380311 3 1 0 -1.614227 1.431661 -0.284155 4 6 0 -0.632782 -0.422296 -0.032799 5 6 0 1.701495 0.405690 0.032440 6 1 0 2.669199 -0.006751 0.225121 7 1 0 1.601720 1.465054 -0.106944 8 6 0 0.625631 -0.406328 -0.028184 9 1 0 -1.015908 -1.427488 -0.093602 10 1 0 1.014560 -1.409422 -0.090079 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2307148 5.0218194 4.3317829 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 106.7315943853 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -153.976396892 A.U. after 13 cycles Convg = 0.5533D-08 -V/T = 1.9987 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 -0.010987265 0.038539222 0.003292618 2 1 -0.000464946 -0.001744203 -0.015338074 3 1 -0.004931141 -0.006045733 0.015529087 4 6 0.004579121 -0.261609184 -0.068088197 5 6 -0.014509451 -0.040570691 -0.011003924 6 1 -0.002291668 0.003806110 -0.006813351 7 1 -0.002619477 0.002800507 0.010846077 8 6 0.013332297 0.270588281 0.047328888 9 1 0.009649936 -0.004653401 0.015841492 10 1 0.008242594 -0.001110908 0.008405384 ------------------------------------------------------------------- Cartesian Forces: Max 0.270588281 RMS 0.071547453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.240352829 RMS 0.045140949 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= -1.06D-01 DEPred=-1.15D-01 R= 9.20D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.20D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22325615 RMS(Int)= 0.04388603 Iteration 2 RMS(Cart)= 0.04221029 RMS(Int)= 0.00538888 Iteration 3 RMS(Cart)= 0.00856962 RMS(Int)= 0.00042776 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042776 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02179 0.00048 -0.00044 0.00000 -0.00044 2.02134 R2 2.02798 0.00259 0.01194 0.00000 0.01194 2.03992 R3 2.55201 -0.01469 -0.01790 0.00000 -0.01790 2.53411 R4 2.37826 0.24035 0.42052 0.00000 0.42052 2.79879 R5 2.03608 0.00564 0.02815 0.00000 0.02815 2.06423 R6 2.02093 0.00010 -0.00215 0.00000 -0.00215 2.01879 R7 2.02795 0.00250 0.01188 0.00000 0.01188 2.03983 R8 2.54975 -0.01637 -0.02241 0.00000 -0.02241 2.52734 R9 2.03643 0.00606 0.02885 0.00000 0.02885 2.06529 A1 2.08080 -0.00619 -0.02324 0.00000 -0.02324 2.05756 A2 2.09243 -0.00130 -0.01185 0.00000 -0.01185 2.08058 A3 2.10995 0.00749 0.03508 0.00000 0.03508 2.14503 A4 2.46578 -0.04656 -0.19456 0.00000 -0.19467 2.27111 A5 1.87014 0.02452 0.02015 0.00000 0.02006 1.89020 A6 1.94722 0.02201 0.17432 0.00000 0.17418 2.12140 A7 2.08087 -0.00609 -0.02308 0.00000 -0.02310 2.05778 A8 2.09153 -0.00164 -0.01366 0.00000 -0.01367 2.07786 A9 2.11078 0.00773 0.03673 0.00000 0.03672 2.14750 A10 2.50664 -0.05453 -0.22150 0.00000 -0.22155 2.28509 A11 1.92715 0.02596 0.18850 0.00000 0.18843 2.11558 A12 1.84938 0.02856 0.03296 0.00000 0.03292 1.88230 D1 -2.71425 -0.01147 -0.04855 0.00000 -0.04930 -2.76355 D2 0.41573 -0.01526 -0.07178 0.00000 -0.07103 0.34470 D3 0.42532 -0.01185 -0.05260 0.00000 -0.05335 0.37196 D4 -2.72789 -0.01564 -0.07583 0.00000 -0.07508 -2.80297 D5 -0.00037 -0.00011 -0.00073 0.00000 -0.00094 -0.00131 D6 3.13308 -0.00309 -0.01702 0.00000 -0.01815 3.11493 D7 -3.13003 0.00379 0.02313 0.00000 0.02427 -3.10576 D8 0.00342 0.00081 0.00685 0.00000 0.00706 0.01048 D9 2.90357 0.00543 0.02347 0.00000 0.02399 2.92756 D10 -0.23009 0.00832 0.03935 0.00000 0.03883 -0.19126 D11 -0.23439 0.00631 0.03074 0.00000 0.03126 -0.20314 D12 2.91514 0.00920 0.04661 0.00000 0.04610 2.96123 Item Value Threshold Converged? Maximum Force 0.240353 0.000450 NO RMS Force 0.045141 0.000300 NO Maximum Displacement 0.548853 0.001800 NO RMS Displacement 0.240986 0.001200 NO Predicted change in Energy=-2.070041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496201 -0.737605 -0.067104 2 1 0 1.728858 -1.780192 -0.012020 3 1 0 0.455116 -0.452742 -0.083477 4 6 0 2.496298 0.154899 -0.105870 5 6 0 1.527285 2.396290 0.678032 6 1 0 1.779848 3.362637 1.057034 7 1 0 0.486565 2.109811 0.678182 8 6 0 2.504090 1.595246 0.238888 9 1 0 3.404769 -0.361551 -0.423955 10 1 0 3.420214 2.187823 0.175611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069649 0.000000 3 H 1.079478 1.841100 0.000000 4 C 1.340993 2.083830 2.129825 0.000000 5 C 3.221412 4.237901 3.137901 2.564629 0.000000 6 H 4.261001 5.253015 4.196760 3.486435 1.068296 7 H 3.111687 4.141472 2.673535 2.911262 1.079429 8 C 2.559623 3.472394 2.914870 1.481053 1.337411 9 H 1.977724 2.234034 2.970639 1.092345 3.513547 10 H 3.509824 4.317526 3.978884 2.250696 1.969535 6 7 8 9 10 6 H 0.000000 7 H 1.840022 0.000000 8 C 2.077874 2.127948 0.000000 9 H 4.324729 3.979730 2.253806 0.000000 10 H 2.201794 2.977408 1.092902 2.618974 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 1.610781 -0.480743 0.014023 2 1 0 2.610989 -0.299629 0.347087 3 1 0 1.347247 -1.488844 -0.268031 4 6 0 0.741048 0.538995 -0.030245 5 6 0 -1.610614 -0.482794 0.024103 6 1 0 -2.640347 -0.273618 0.216855 7 1 0 -1.321683 -1.513738 -0.113158 8 6 0 -0.739974 0.531244 -0.024685 9 1 0 1.307652 1.472839 -0.040962 10 1 0 -1.311303 1.462777 -0.040964 --------------------------------------------------------------------- Rotational constants (GHZ): 23.2117950 5.2290258 4.2879855 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 103.8173785525 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.032008288 A.U. after 13 cycles Convg = 0.4035D-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 -0.001570922 0.029834467 0.000933519 2 1 -0.002614826 -0.003297964 -0.014143940 3 1 0.002799241 -0.002370585 0.013986164 4 6 -0.005354942 -0.028296616 -0.008532979 5 6 -0.004265900 -0.028705240 -0.008805171 6 1 -0.003419042 0.005887406 -0.005473443 7 1 0.003969440 -0.000114277 0.007757588 8 6 -0.001128584 0.031818503 -0.003558693 9 1 0.006687951 0.022336340 0.017948727 10 1 0.004897585 -0.027092034 -0.000111772 ------------------------------------------------------------------- Cartesian Forces: Max 0.031818503 RMS 0.014076650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034589643 RMS 0.012631617 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 Use linear search instead of GDIIS. Eigenvalues --- 0.02678 0.02681 0.02682 0.02685 0.04205 Eigenvalues --- 0.04213 0.05432 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16609 0.21848 0.22007 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37578 0.53303 0.53933 0.673231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.09917837D-02 EMin= 2.67752037D-02 Quartic linear search produced a step of -0.01568. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.13380705 RMS(Int)= 0.00765630 Iteration 2 RMS(Cart)= 0.00824909 RMS(Int)= 0.00027344 Iteration 3 RMS(Cart)= 0.00003694 RMS(Int)= 0.00027118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02134 0.00192 0.00001 0.00417 0.00418 2.02552 R2 2.03992 -0.00354 -0.00019 -0.00724 -0.00742 2.03249 R3 2.53411 -0.01503 0.00028 -0.02412 -0.02384 2.51027 R4 2.79879 -0.02008 -0.00659 0.00293 -0.00366 2.79512 R5 2.06423 -0.01022 -0.00044 -0.02117 -0.02161 2.04262 R6 2.01879 0.00258 0.00003 0.00554 0.00557 2.02436 R7 2.03983 -0.00380 -0.00019 -0.00780 -0.00799 2.03184 R8 2.52734 -0.01316 0.00035 -0.02145 -0.02110 2.50624 R9 2.06529 -0.01058 -0.00045 -0.02189 -0.02234 2.04294 A1 2.05756 -0.00363 0.00036 -0.01773 -0.01738 2.04018 A2 2.08058 0.00285 0.00019 0.01274 0.01291 2.09349 A3 2.14503 0.00078 -0.00055 0.00504 0.00447 2.14950 A4 2.27111 -0.01592 0.00305 -0.06338 -0.06034 2.21076 A5 1.89020 0.03248 -0.00031 0.14313 0.14278 2.03298 A6 2.12140 -0.01659 -0.00273 -0.08008 -0.08281 2.03859 A7 2.05778 -0.00363 0.00036 -0.01770 -0.01734 2.04044 A8 2.07786 0.00324 0.00021 0.01445 0.01466 2.09252 A9 2.14750 0.00039 -0.00058 0.00329 0.00271 2.15021 A10 2.28509 -0.01911 0.00347 -0.07576 -0.07232 2.21277 A11 2.11558 -0.01550 -0.00296 -0.07617 -0.07913 2.03645 A12 1.88230 0.03459 -0.00052 0.15167 0.15111 2.03341 D1 -2.76355 -0.01201 0.00077 -0.18876 -0.18763 -2.95118 D2 0.34470 -0.01319 0.00111 -0.20102 -0.20027 0.14443 D3 0.37196 -0.01126 0.00084 -0.17751 -0.17631 0.19565 D4 -2.80297 -0.01244 0.00118 -0.18978 -0.18896 -2.99193 D5 -0.00131 0.00055 0.00001 0.00545 0.00541 0.00410 D6 3.11493 -0.00035 0.00028 -0.00786 -0.00680 3.10814 D7 -3.10576 0.00109 -0.00038 0.01554 0.01438 -3.09138 D8 0.01048 0.00019 -0.00011 0.00222 0.00217 0.01266 D9 2.92756 0.00610 -0.00038 0.09708 0.09628 3.02384 D10 -0.19126 0.00738 -0.00061 0.11120 0.11101 -0.08025 D11 -0.20314 0.00584 -0.00049 0.09327 0.09237 -0.11077 D12 2.96123 0.00712 -0.00072 0.10740 0.10709 3.06832 Item Value Threshold Converged? Maximum Force 0.034590 0.000450 NO RMS Force 0.012632 0.000300 NO Maximum Displacement 0.307665 0.001800 NO RMS Displacement 0.134315 0.001200 NO Predicted change in Energy=-1.951693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482790 -0.662051 -0.047663 2 1 0 1.625359 -1.720173 -0.142209 3 1 0 0.472127 -0.316745 0.079332 4 6 0 2.529096 0.154972 -0.095671 5 6 0 1.510863 2.324501 0.647469 6 1 0 1.664781 3.336650 0.962789 7 1 0 0.504031 1.949548 0.689362 8 6 0 2.540623 1.595923 0.237965 9 1 0 3.475732 -0.289719 -0.368601 10 1 0 3.493844 2.101710 0.172548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071861 0.000000 3 H 1.075549 1.829927 0.000000 4 C 1.328378 2.082085 2.117609 0.000000 5 C 3.066511 4.122632 2.894467 2.509166 0.000000 6 H 4.128407 5.176296 3.943377 3.462723 1.071244 7 H 2.884723 3.926288 2.347177 2.817387 1.075201 8 C 2.509789 3.461031 2.821727 1.479116 1.326245 9 H 2.052669 2.349752 3.036943 1.080908 3.424508 10 H 3.425085 4.265806 3.871484 2.189170 2.051194 6 7 8 9 10 6 H 0.000000 7 H 1.829250 0.000000 8 C 2.079087 2.115779 0.000000 9 H 4.266462 3.868412 2.190433 0.000000 10 H 2.344148 3.037965 1.081078 2.451959 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 1.533814 -0.501084 0.006940 2 1 0 2.584781 -0.379799 0.179117 3 1 0 1.178129 -1.504901 -0.143544 4 6 0 0.738845 0.562858 -0.018353 5 6 0 -1.532690 -0.502521 0.013404 6 1 0 -2.591173 -0.376495 0.119686 7 1 0 -1.167469 -1.511290 -0.057707 8 6 0 -0.740269 0.560518 -0.017297 9 1 0 1.224736 1.528177 0.002369 10 1 0 -1.227199 1.525683 -0.008079 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7283027 5.6829318 4.5111526 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.1214504270 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.050620861 A.U. after 12 cycles Convg = 0.4786D-08 -V/T = 2.0025 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 0.005632647 0.007848200 -0.002190778 2 1 -0.002720240 -0.000526223 -0.006555554 3 1 0.002498708 -0.001234303 0.006375649 4 6 -0.004841793 -0.008146496 -0.001052902 5 6 0.004285553 -0.005971196 -0.003179898 6 1 -0.002653236 0.002554783 -0.002972927 7 1 0.002266994 -0.000419072 0.003433798 8 6 -0.003034683 0.007619336 -0.002109922 9 1 -0.000321805 0.005383679 0.006948016 10 1 -0.001112144 -0.007108707 0.001304519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008146496 RMS 0.004450839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008092024 RMS 0.003831350 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= -1.86D-02 DEPred=-1.95D-02 R= 9.54D-01 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 8.4853D-01 1.5071D+00 Trust test= 9.54D-01 RLast= 5.02D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02679 0.02681 0.02682 0.02954 0.04062 Eigenvalues --- 0.04130 0.05431 0.15398 0.15995 0.16000 Eigenvalues --- 0.16000 0.16063 0.17037 0.22001 0.22903 Eigenvalues --- 0.37001 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.52723 0.53934 0.658551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.94565795D-03 EMin= 2.67875615D-02 Quartic linear search produced a step of 0.45281. Iteration 1 RMS(Cart)= 0.09146022 RMS(Int)= 0.00660160 Iteration 2 RMS(Cart)= 0.00704907 RMS(Int)= 0.00009060 Iteration 3 RMS(Cart)= 0.00002925 RMS(Int)= 0.00008589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02552 0.00074 0.00189 0.00051 0.00241 2.02793 R2 2.03249 -0.00199 -0.00336 -0.00341 -0.00677 2.02573 R3 2.51027 -0.00809 -0.01079 -0.00895 -0.01975 2.49052 R4 2.79512 -0.00404 -0.00166 -0.00025 -0.00191 2.79322 R5 2.04262 -0.00425 -0.00979 -0.00405 -0.01383 2.02879 R6 2.02436 0.00116 0.00252 0.00134 0.00386 2.02822 R7 2.03184 -0.00184 -0.00362 -0.00252 -0.00614 2.02569 R8 2.50624 -0.00597 -0.00955 -0.00487 -0.01443 2.49181 R9 2.04294 -0.00439 -0.01012 -0.00413 -0.01425 2.02869 A1 2.04018 -0.00154 -0.00787 -0.00356 -0.01144 2.02874 A2 2.09349 0.00281 0.00585 0.01691 0.02274 2.11623 A3 2.14950 -0.00127 0.00203 -0.01335 -0.01133 2.13817 A4 2.21076 -0.00030 -0.02732 0.03095 0.00343 2.21419 A5 2.03298 0.00552 0.06465 -0.03539 0.02907 2.06205 A6 2.03859 -0.00519 -0.03750 0.00600 -0.03168 2.00691 A7 2.04044 -0.00160 -0.00785 -0.00404 -0.01192 2.02852 A8 2.09252 0.00300 0.00664 0.01750 0.02411 2.11663 A9 2.15021 -0.00140 0.00123 -0.01339 -0.01220 2.13801 A10 2.21277 -0.00089 -0.03275 0.03347 0.00064 2.21340 A11 2.03645 -0.00477 -0.03583 0.00693 -0.02898 2.00746 A12 2.03341 0.00568 0.06842 -0.03950 0.02883 2.06224 D1 -2.95118 -0.00636 -0.08496 -0.11543 -0.20049 3.13151 D2 0.14443 -0.00547 -0.09068 -0.07329 -0.16386 -0.01943 D3 0.19565 -0.00612 -0.07984 -0.11548 -0.19542 0.00023 D4 -2.99193 -0.00523 -0.08556 -0.07334 -0.15879 3.13247 D5 0.00410 0.00051 0.00245 0.00993 0.01223 0.01633 D6 3.10814 0.00117 -0.00308 0.03901 0.03585 -3.13920 D7 -3.09138 -0.00063 0.00651 -0.03138 -0.02479 -3.11617 D8 0.01266 0.00003 0.00098 -0.00230 -0.00117 0.01149 D9 3.02384 0.00374 0.04360 0.08181 0.12537 -3.13397 D10 -0.08025 0.00327 0.05026 0.05190 0.10220 0.02195 D11 -0.11077 0.00337 0.04182 0.06860 0.11039 -0.00038 D12 3.06832 0.00291 0.04849 0.03870 0.08722 -3.12764 Item Value Threshold Converged? Maximum Force 0.008092 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.319586 0.001800 NO RMS Displacement 0.091226 0.001200 NO Predicted change in Energy=-3.670451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487592 -0.657308 -0.050958 2 1 0 1.581055 -1.694173 -0.311327 3 1 0 0.502719 -0.319678 0.204276 4 6 0 2.531826 0.146702 -0.059877 5 6 0 1.513174 2.323864 0.634323 6 1 0 1.621851 3.371324 0.841601 7 1 0 0.525809 1.920050 0.739793 8 6 0 2.543220 1.589031 0.263166 9 1 0 3.487910 -0.267748 -0.318186 10 1 0 3.504090 2.062551 0.192509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073134 0.000000 3 H 1.071968 1.821508 0.000000 4 C 1.317928 2.087107 2.098705 0.000000 5 C 3.059028 4.128376 2.862564 2.501919 0.000000 6 H 4.128506 5.195206 3.909237 3.469712 1.073288 7 H 2.862357 3.909093 2.302975 2.794341 1.071951 8 C 2.501812 3.469184 2.794688 1.478107 1.318610 9 H 2.055344 2.381351 3.031011 1.073587 3.394600 10 H 3.394579 4.250281 3.831889 2.163209 2.056023 6 7 8 9 10 6 H 0.000000 7 H 1.821501 0.000000 8 C 2.088079 2.099212 0.000000 9 H 4.250897 3.831426 2.162877 0.000000 10 H 2.382652 3.031498 1.073538 2.385658 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 1.529421 -0.497261 -0.000981 2 1 0 2.597438 -0.392669 -0.005068 3 1 0 1.151434 -1.500349 -0.008430 4 6 0 0.739140 0.557435 0.001547 5 6 0 -1.529604 -0.497268 0.003155 6 1 0 -2.597766 -0.393268 -0.009522 7 1 0 -1.151420 -1.500218 0.015190 8 6 0 -0.738954 0.557976 -0.004782 9 1 0 1.192933 1.530265 0.017795 10 1 0 -1.192629 1.530941 -0.003597 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0099925 5.7171997 4.5384391 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.5485704103 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053878496 A.U. after 11 cycles Convg = 0.9523D-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 -0.002311180 -0.000926633 -0.000859989 2 1 0.000012929 0.000180640 0.000797496 3 1 -0.001159248 -0.000059428 -0.000037282 4 6 0.002105030 0.000539242 0.000949495 5 6 -0.001590670 0.000887145 -0.000487809 6 1 0.000045990 -0.000603036 0.000500207 7 1 -0.001150639 0.000050141 0.000040292 8 6 0.001277372 -0.000535690 0.001281876 9 1 0.001404219 0.000735690 -0.000894710 10 1 0.001366198 -0.000268070 -0.001289577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311180 RMS 0.001009239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003230156 RMS 0.000992374 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.26D-03 DEPred=-3.67D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 4.30D-01 DXNew= 1.4270D+00 1.2894D+00 Trust test= 8.88D-01 RLast= 4.30D-01 DXMaxT set to 1.29D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.02671 0.02682 0.02684 0.03346 0.04021 Eigenvalues --- 0.04159 0.05429 0.14879 0.16000 0.16000 Eigenvalues --- 0.16000 0.16093 0.16754 0.22002 0.22910 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37490 0.53751 0.54003 0.657531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21291040D-04 EMin= 2.67054404D-02 Quartic linear search produced a step of -0.05847. Iteration 1 RMS(Cart)= 0.00779774 RMS(Int)= 0.00004257 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 -0.00037 -0.00014 -0.00074 -0.00088 2.02705 R2 2.02573 0.00104 0.00040 0.00210 0.00250 2.02822 R3 2.49052 0.00323 0.00115 0.00404 0.00519 2.49572 R4 2.79322 -0.00045 0.00011 0.00011 0.00022 2.79344 R5 2.02879 0.00118 0.00081 0.00194 0.00274 2.03153 R6 2.02822 -0.00049 -0.00023 -0.00093 -0.00115 2.02707 R7 2.02569 0.00104 0.00036 0.00217 0.00253 2.02823 R8 2.49181 0.00231 0.00084 0.00284 0.00368 2.49550 R9 2.02869 0.00119 0.00083 0.00192 0.00276 2.03145 A1 2.02874 -0.00038 0.00067 -0.00313 -0.00249 2.02625 A2 2.11623 -0.00020 -0.00133 0.00068 -0.00068 2.11555 A3 2.13817 0.00058 0.00066 0.00258 0.00321 2.14138 A4 2.21419 -0.00100 -0.00020 -0.00427 -0.00447 2.20973 A5 2.06205 0.00166 -0.00170 0.01124 0.00954 2.07159 A6 2.00691 -0.00066 0.00185 -0.00689 -0.00503 2.00187 A7 2.02852 -0.00032 0.00070 -0.00284 -0.00216 2.02636 A8 2.11663 -0.00027 -0.00141 0.00036 -0.00107 2.11556 A9 2.13801 0.00059 0.00071 0.00255 0.00325 2.14126 A10 2.21340 -0.00086 -0.00004 -0.00395 -0.00400 2.20940 A11 2.00746 -0.00073 0.00169 -0.00693 -0.00525 2.00222 A12 2.06224 0.00160 -0.00169 0.01102 0.00932 2.07156 D1 3.13151 0.00046 0.01172 0.00157 0.01329 -3.13838 D2 -0.01943 0.00080 0.00958 0.01258 0.02217 0.00274 D3 0.00023 0.00002 0.01143 -0.01343 -0.00201 -0.00178 D4 3.13247 0.00036 0.00928 -0.00242 0.00687 3.13934 D5 0.01633 -0.00001 -0.00072 0.00044 -0.00026 0.01607 D6 -3.13920 0.00043 -0.00210 0.01275 0.01064 -3.12856 D7 -3.11617 -0.00035 0.00145 -0.01036 -0.00890 -3.12507 D8 0.01149 0.00010 0.00007 0.00195 0.00200 0.01349 D9 -3.13397 -0.00031 -0.00733 -0.00299 -0.01031 3.13891 D10 0.02195 -0.00076 -0.00598 -0.01551 -0.02149 0.00045 D11 -0.00038 0.00006 -0.00646 0.00874 0.00229 0.00192 D12 -3.12764 -0.00038 -0.00510 -0.00378 -0.00889 -3.13653 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.019840 0.001800 NO RMS Displacement 0.007821 0.001200 NO Predicted change in Energy=-7.352552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485082 -0.653889 -0.052803 2 1 0 1.576911 -1.693443 -0.300828 3 1 0 0.499037 -0.314398 0.200993 4 6 0 2.535529 0.146553 -0.058968 5 6 0 1.511009 2.321169 0.632129 6 1 0 1.618269 3.366022 0.849873 7 1 0 0.522337 1.916386 0.735232 8 6 0 2.546682 1.588853 0.264743 9 1 0 3.494489 -0.262338 -0.321479 10 1 0 3.509900 2.059699 0.186429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072669 0.000000 3 H 1.073290 1.820824 0.000000 4 C 1.320676 2.088786 2.104128 0.000000 5 C 3.052994 4.122118 2.855902 2.501241 0.000000 6 H 4.122166 5.188835 3.901181 3.468766 1.072677 7 H 2.855555 3.900822 2.293982 2.795712 1.073291 8 C 2.501544 3.468976 2.796297 1.478223 1.320559 9 H 2.064755 2.392821 3.041121 1.075039 3.393828 10 H 3.394213 4.249699 3.834299 2.160960 2.064602 6 7 8 9 10 6 H 0.000000 7 H 1.820894 0.000000 8 C 2.088698 2.103952 0.000000 9 H 4.249384 3.833689 2.160765 0.000000 10 H 2.392678 3.040931 1.074997 2.376987 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 1.526594 -0.499558 -0.002774 2 1 0 2.594481 -0.398706 0.005336 3 1 0 1.147252 -1.503543 -0.010895 4 6 0 0.738990 0.560553 0.002667 5 6 0 -1.526397 -0.499742 0.001845 6 1 0 -2.594350 -0.399220 -0.000828 7 1 0 -1.146605 -1.503527 0.013065 8 6 0 -0.739220 0.560542 -0.003345 9 1 0 1.188151 1.537210 0.012902 10 1 0 -1.188726 1.537025 -0.009938 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8175972 5.7363088 4.5421721 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.4858551912 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053941420 A.U. after 10 cycles Convg = 0.2976D-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 0.000710763 0.000225977 0.000348628 2 1 0.000013149 -0.000025186 -0.000141185 3 1 0.000113215 0.000085862 -0.000234383 4 6 -0.000649045 -0.000401442 -0.000018561 5 6 0.000583570 -0.000237527 0.000155479 6 1 -0.000002278 0.000079771 -0.000117093 7 1 0.000123852 0.000014833 -0.000141108 8 6 -0.000620399 0.000247725 0.000296428 9 1 -0.000149886 -0.000139716 -0.000068636 10 1 -0.000122941 0.000149704 -0.000079569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710763 RMS 0.000286228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000839701 RMS 0.000235860 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.29D-05 DEPred=-7.35D-05 R= 8.56D-01 SS= 1.41D+00 RLast= 4.40D-02 DXNew= 2.1686D+00 1.3210D-01 Trust test= 8.56D-01 RLast= 4.40D-02 DXMaxT set to 1.29D+00 Eigenvalues --- 0.02678 0.02681 0.02849 0.03372 0.03870 Eigenvalues --- 0.04013 0.05421 0.15137 0.15999 0.16000 Eigenvalues --- 0.16001 0.16121 0.16984 0.21991 0.23314 Eigenvalues --- 0.37180 0.37229 0.37230 0.37230 0.37232 Eigenvalues --- 0.37635 0.53925 0.59061 0.659651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.13894664D-06. DIIS coeffs: 0.87747 0.12253 Iteration 1 RMS(Cart)= 0.00196199 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02705 0.00006 0.00011 -0.00001 0.00010 2.02715 R2 2.02822 -0.00013 -0.00031 0.00012 -0.00019 2.02803 R3 2.49572 -0.00084 -0.00064 -0.00047 -0.00110 2.49461 R4 2.79344 0.00027 -0.00003 0.00031 0.00028 2.79372 R5 2.03153 -0.00006 -0.00034 0.00033 -0.00001 2.03152 R6 2.02707 0.00005 0.00014 -0.00007 0.00007 2.02714 R7 2.02823 -0.00013 -0.00031 0.00011 -0.00020 2.02803 R8 2.49550 -0.00066 -0.00045 -0.00044 -0.00090 2.49460 R9 2.03145 -0.00004 -0.00034 0.00039 0.00005 2.03150 A1 2.02625 0.00008 0.00031 0.00005 0.00035 2.02659 A2 2.11555 0.00002 0.00008 -0.00011 -0.00004 2.11551 A3 2.14138 -0.00009 -0.00039 0.00009 -0.00031 2.14107 A4 2.20973 0.00025 0.00055 0.00005 0.00060 2.21032 A5 2.07159 -0.00033 -0.00117 0.00016 -0.00101 2.07058 A6 2.00187 0.00008 0.00062 -0.00021 0.00041 2.00228 A7 2.02636 0.00006 0.00026 -0.00002 0.00025 2.02661 A8 2.11556 0.00002 0.00013 -0.00015 -0.00002 2.11554 A9 2.14126 -0.00008 -0.00040 0.00018 -0.00022 2.14104 A10 2.20940 0.00032 0.00049 0.00037 0.00086 2.21026 A11 2.00222 0.00000 0.00064 -0.00059 0.00005 2.00227 A12 2.07156 -0.00032 -0.00114 0.00023 -0.00091 2.07065 D1 -3.13838 -0.00014 -0.00163 -0.00224 -0.00387 3.14093 D2 0.00274 -0.00008 -0.00272 0.00016 -0.00256 0.00018 D3 -0.00178 0.00016 0.00025 0.00516 0.00541 0.00363 D4 3.13934 0.00022 -0.00084 0.00756 0.00671 -3.13713 D5 0.01607 0.00003 0.00003 0.00035 0.00038 0.01645 D6 -3.12856 0.00011 -0.00130 0.00363 0.00233 -3.12623 D7 -3.12507 -0.00002 0.00109 -0.00196 -0.00088 -3.12595 D8 0.01349 0.00006 -0.00025 0.00132 0.00107 0.01456 D9 3.13891 0.00016 0.00126 0.00285 0.00411 -3.14017 D10 0.00045 0.00007 0.00263 -0.00054 0.00209 0.00255 D11 0.00192 -0.00006 -0.00028 -0.00190 -0.00218 -0.00026 D12 -3.13653 -0.00014 0.00109 -0.00529 -0.00420 -3.14073 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.004778 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-3.886957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485778 -0.654814 -0.050978 2 1 0 1.577784 -1.693582 -0.302431 3 1 0 0.498924 -0.314768 0.198465 4 6 0 2.535125 0.146105 -0.057516 5 6 0 1.511573 2.321297 0.634127 6 1 0 1.618919 3.367012 0.847844 7 1 0 0.522600 1.917315 0.736402 8 6 0 2.546116 1.588596 0.266029 9 1 0 3.493653 -0.262739 -0.321655 10 1 0 3.508775 2.060193 0.185034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072722 0.000000 3 H 1.073189 1.820979 0.000000 4 C 1.320093 2.088285 2.103342 0.000000 5 C 3.054058 4.123200 2.857288 2.501498 0.000000 6 H 4.123190 5.189839 3.902766 3.468912 1.072715 7 H 2.857189 3.902712 2.296112 2.796024 1.073186 8 C 2.501540 3.468935 2.796132 1.478372 1.320086 9 H 2.063626 2.391283 3.040006 1.075034 3.394025 10 H 3.394036 4.249373 3.834035 2.161147 2.063656 6 7 8 9 10 6 H 0.000000 7 H 1.820977 0.000000 8 C 2.088292 2.103313 0.000000 9 H 4.249405 3.833964 2.161167 0.000000 10 H 2.391369 3.040010 1.075024 2.377599 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 -1.527033 -0.499222 0.001938 2 1 0 -2.594927 -0.397673 -0.002731 3 1 0 -1.148028 -1.503178 0.014665 4 6 0 -0.739163 0.559965 -0.003051 5 6 0 1.527021 -0.499233 -0.002677 6 1 0 2.594908 -0.397780 0.003984 7 1 0 1.147921 -1.503181 -0.012686 8 6 0 0.739196 0.559976 0.003151 9 1 0 -1.188740 1.536440 -0.011795 10 1 0 1.188736 1.536452 0.012396 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8494514 5.7328430 4.5413863 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.4945249873 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053944323 A.U. after 13 cycles Convg = 0.2068D-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 -0.000011829 0.000031827 -0.000344218 2 1 0.000009556 -0.000034752 0.000084308 3 1 0.000055925 -0.000016156 0.000105782 4 6 -0.000007601 -0.000042749 0.000064977 5 6 0.000012838 0.000083611 -0.000157508 6 1 0.000006512 0.000007263 0.000058463 7 1 0.000051739 -0.000025571 0.000085106 8 6 -0.000018118 0.000000852 0.000043191 9 1 -0.000041942 -0.000041232 0.000075947 10 1 -0.000057080 0.000036905 -0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344218 RMS 0.000083881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103419 RMS 0.000058227 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.90D-06 DEPred=-3.89D-06 R= 7.47D-01 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.1686D+00 3.7061D-02 Trust test= 7.47D-01 RLast= 1.24D-02 DXMaxT set to 1.29D+00 Eigenvalues --- 0.02665 0.02684 0.03325 0.03656 0.04014 Eigenvalues --- 0.04493 0.05639 0.14877 0.15996 0.16000 Eigenvalues --- 0.16004 0.16106 0.16784 0.21964 0.22421 Eigenvalues --- 0.37201 0.37226 0.37230 0.37230 0.37231 Eigenvalues --- 0.37624 0.53891 0.55304 0.655011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.69535025D-07. DIIS coeffs: 0.70510 0.25092 0.04398 Iteration 1 RMS(Cart)= 0.00077044 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02715 0.00001 0.00001 0.00003 0.00004 2.02719 R2 2.02803 -0.00003 -0.00005 -0.00003 -0.00009 2.02795 R3 2.49461 -0.00003 0.00010 -0.00027 -0.00017 2.49444 R4 2.79372 0.00010 -0.00009 0.00017 0.00007 2.79379 R5 2.03152 -0.00004 -0.00012 0.00004 -0.00008 2.03144 R6 2.02714 0.00002 0.00003 0.00002 0.00005 2.02718 R7 2.02803 -0.00003 -0.00005 -0.00003 -0.00008 2.02795 R8 2.49460 -0.00002 0.00010 -0.00024 -0.00014 2.49446 R9 2.03150 -0.00003 -0.00014 0.00008 -0.00006 2.03144 A1 2.02659 0.00001 0.00001 0.00008 0.00009 2.02669 A2 2.11551 0.00002 0.00004 0.00005 0.00009 2.11560 A3 2.14107 -0.00003 -0.00005 -0.00013 -0.00018 2.14090 A4 2.21032 0.00008 0.00002 0.00031 0.00033 2.21065 A5 2.07058 -0.00009 -0.00012 -0.00033 -0.00046 2.07012 A6 2.00228 0.00001 0.00010 0.00002 0.00012 2.00241 A7 2.02661 0.00001 0.00002 0.00005 0.00007 2.02668 A8 2.11554 0.00002 0.00005 0.00002 0.00008 2.11562 A9 2.14104 -0.00003 -0.00008 -0.00007 -0.00015 2.14089 A10 2.21026 0.00009 -0.00008 0.00047 0.00040 2.21066 A11 2.00227 0.00001 0.00022 -0.00013 0.00009 2.00235 A12 2.07065 -0.00010 -0.00014 -0.00034 -0.00049 2.07017 D1 3.14093 0.00008 0.00056 0.00110 0.00165 -3.14060 D2 0.00018 0.00007 -0.00022 0.00186 0.00164 0.00182 D3 0.00363 -0.00009 -0.00151 -0.00036 -0.00186 0.00176 D4 -3.13713 -0.00010 -0.00228 0.00041 -0.00187 -3.13900 D5 0.01645 0.00005 -0.00010 0.00079 0.00069 0.01714 D6 -3.12623 0.00005 -0.00116 0.00199 0.00084 -3.12539 D7 -3.12595 0.00006 0.00065 0.00005 0.00069 -3.12525 D8 0.01456 0.00005 -0.00040 0.00125 0.00085 0.01541 D9 -3.14017 -0.00005 -0.00076 -0.00005 -0.00081 -3.14098 D10 0.00255 -0.00005 0.00033 -0.00130 -0.00097 0.00158 D11 -0.00026 0.00008 0.00054 0.00135 0.00189 0.00163 D12 -3.14073 0.00008 0.00163 0.00010 0.00173 -3.13900 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-7.093419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485709 -0.654928 -0.052102 2 1 0 1.578280 -1.694043 -0.301999 3 1 0 0.498958 -0.315236 0.198036 4 6 0 2.534865 0.146099 -0.057642 5 6 0 1.511565 2.321760 0.633693 6 1 0 1.619361 3.367328 0.848022 7 1 0 0.522835 1.917686 0.737484 8 6 0 2.545808 1.588645 0.265837 9 1 0 3.493467 -0.263024 -0.320913 10 1 0 3.508397 2.060326 0.184905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072743 0.000000 3 H 1.073144 1.821011 0.000000 4 C 1.320001 2.088273 2.103121 0.000000 5 C 3.054776 4.123911 2.858132 2.501718 0.000000 6 H 4.123910 5.190541 3.903724 3.469106 1.072739 7 H 2.858131 3.903726 2.297284 2.796250 1.073143 8 C 2.501702 3.469090 2.796239 1.478411 1.320013 9 H 2.063236 2.390840 3.039592 1.074993 3.394159 10 H 3.394118 4.249436 3.834082 2.161217 2.063273 6 7 8 9 10 6 H 0.000000 7 H 1.821003 0.000000 8 C 2.088291 2.103126 0.000000 9 H 4.249487 3.834104 2.161252 0.000000 10 H 2.390908 3.039617 1.074993 2.377820 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 -1.527378 -0.499079 0.002473 2 1 0 -2.595261 -0.397280 -0.003926 3 1 0 -1.148542 -1.503062 0.014292 4 6 0 -0.739203 0.559765 -0.003176 5 6 0 1.527394 -0.499068 -0.002465 6 1 0 2.595275 -0.397266 0.003591 7 1 0 1.148565 -1.503053 -0.014191 8 6 0 0.739193 0.559772 0.003217 9 1 0 -1.188878 1.536143 -0.012694 10 1 0 1.188807 1.536179 0.012633 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8610256 5.7306398 4.5405106 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.4930792559 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053945037 A.U. after 8 cycles Convg = 0.6059D-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 -0.000075828 -0.000047051 -0.000046630 2 1 -0.000006546 0.000007505 -0.000006266 3 1 -0.000013086 0.000002375 0.000002519 4 6 0.000082279 0.000007670 0.000018240 5 6 -0.000041418 0.000027307 0.000080550 6 1 -0.000003669 -0.000002424 -0.000006068 7 1 -0.000013846 -0.000004080 0.000001846 8 6 0.000068189 0.000001556 -0.000047465 9 1 0.000013534 -0.000000022 0.000056088 10 1 -0.000009608 0.000007164 -0.000052814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082279 RMS 0.000036517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000098219 RMS 0.000030276 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.14D-07 DEPred=-7.09D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.88D-03 DXMaxT set to 1.29D+00 Eigenvalues --- 0.02554 0.02683 0.03009 0.03369 0.04009 Eigenvalues --- 0.04224 0.05588 0.15161 0.15997 0.16000 Eigenvalues --- 0.16002 0.16110 0.16955 0.21979 0.23581 Eigenvalues --- 0.37171 0.37227 0.37230 0.37230 0.37231 Eigenvalues --- 0.37805 0.53924 0.63403 0.648971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.89140344D-08. DIIS coeffs: 1.05837 -0.05763 0.00138 -0.00212 Iteration 1 RMS(Cart)= 0.00077259 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02719 -0.00001 0.00000 0.00000 0.00000 2.02719 R2 2.02795 0.00001 0.00000 0.00001 0.00001 2.02796 R3 2.49444 0.00010 0.00000 0.00008 0.00008 2.49452 R4 2.79379 0.00002 0.00000 0.00010 0.00010 2.79389 R5 2.03144 0.00000 0.00000 -0.00002 -0.00002 2.03142 R6 2.02718 0.00000 0.00000 0.00000 0.00000 2.02719 R7 2.02795 0.00001 0.00000 0.00001 0.00001 2.02796 R8 2.49446 0.00008 0.00000 0.00006 0.00006 2.49453 R9 2.03144 0.00000 0.00000 -0.00001 -0.00001 2.03143 A1 2.02669 0.00000 0.00000 0.00000 0.00000 2.02669 A2 2.11560 0.00000 0.00000 0.00006 0.00007 2.11567 A3 2.14090 0.00000 0.00000 -0.00007 -0.00007 2.14083 A4 2.21065 -0.00002 0.00001 0.00003 0.00004 2.21070 A5 2.07012 0.00002 -0.00001 -0.00002 -0.00003 2.07010 A6 2.00241 0.00000 0.00000 -0.00001 -0.00002 2.00239 A7 2.02668 0.00000 0.00000 0.00001 0.00001 2.02668 A8 2.11562 0.00000 0.00000 0.00004 0.00004 2.11566 A9 2.14089 0.00000 0.00000 -0.00005 -0.00005 2.14084 A10 2.21066 -0.00002 0.00002 0.00006 0.00007 2.21073 A11 2.00235 0.00001 -0.00001 0.00002 0.00001 2.00237 A12 2.07017 0.00001 -0.00001 -0.00007 -0.00008 2.07009 D1 -3.14060 -0.00001 0.00012 -0.00025 -0.00012 -3.14072 D2 0.00182 0.00000 0.00014 0.00009 0.00023 0.00205 D3 0.00176 0.00000 -0.00011 -0.00017 -0.00028 0.00148 D4 -3.13900 0.00000 -0.00009 0.00016 0.00007 -3.13893 D5 0.01714 0.00006 0.00004 0.00140 0.00144 0.01857 D6 -3.12539 0.00006 0.00007 0.00162 0.00169 -3.12370 D7 -3.12525 0.00005 0.00002 0.00107 0.00109 -3.12416 D8 0.01541 0.00005 0.00005 0.00129 0.00135 0.01676 D9 -3.14098 0.00000 -0.00007 0.00029 0.00022 -3.14075 D10 0.00158 0.00001 -0.00010 0.00006 -0.00004 0.00154 D11 0.00163 0.00000 0.00011 0.00033 0.00044 0.00207 D12 -3.13900 0.00000 0.00008 0.00010 0.00018 -3.13882 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002425 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-1.571210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485659 -0.654971 -0.052452 2 1 0 1.578268 -1.694153 -0.302051 3 1 0 0.498782 -0.315100 0.196970 4 6 0 2.534924 0.145987 -0.057307 5 6 0 1.511618 2.321812 0.633944 6 1 0 1.619324 3.367508 0.847701 7 1 0 0.523078 1.917519 0.738767 8 6 0 2.545772 1.588684 0.265747 9 1 0 3.493644 -0.263250 -0.319929 10 1 0 3.508176 2.060580 0.183933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072742 0.000000 3 H 1.073149 1.821016 0.000000 4 C 1.320044 2.088350 2.103124 0.000000 5 C 3.055004 4.124136 2.858336 2.501839 0.000000 6 H 4.124134 5.190764 3.903929 3.469231 1.072741 7 H 2.858373 3.903960 2.297547 2.796353 1.073150 8 C 2.501815 3.469218 2.796299 1.478464 1.320046 9 H 2.063248 2.390913 3.039584 1.074983 3.394238 10 H 3.394211 4.249558 3.834120 2.161269 2.063250 6 7 8 9 10 6 H 0.000000 7 H 1.821013 0.000000 8 C 2.088347 2.103134 0.000000 9 H 4.249570 3.834170 2.161281 0.000000 10 H 2.390902 3.039592 1.074989 2.377872 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 1.527493 -0.499070 -0.002729 2 1 0 2.595374 -0.397288 0.004026 3 1 0 1.148643 -1.503044 -0.015257 4 6 0 0.739233 0.559761 0.003510 5 6 0 -1.527506 -0.499057 0.002629 6 1 0 -2.595383 -0.397237 -0.004080 7 1 0 -1.148698 -1.503044 0.015505 8 6 0 -0.739215 0.559755 -0.003414 9 1 0 1.188874 1.536136 0.013662 10 1 0 -1.188839 1.536142 -0.013836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8615724 5.7299110 4.5400929 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.4899555656 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053945347 A.U. after 13 cycles Convg = 0.1586D-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 -0.000043681 0.000003074 -0.000017862 2 1 0.000000574 0.000009485 -0.000007146 3 1 -0.000014530 0.000001549 -0.000010289 4 6 0.000036167 0.000004183 0.000009246 5 6 -0.000021768 -0.000023341 0.000090692 6 1 0.000000790 -0.000005461 -0.000009095 7 1 -0.000012471 0.000000753 -0.000002994 8 6 0.000033191 0.000011848 -0.000062438 9 1 0.000022881 -0.000001523 0.000061137 10 1 -0.000001153 -0.000000568 -0.000051252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090692 RMS 0.000029248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064542 RMS 0.000026694 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.10D-07 DEPred=-1.57D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 2.90D-03 DXMaxT set to 1.29D+00 Eigenvalues --- 0.00038 0.02683 0.02725 0.03614 0.04014 Eigenvalues --- 0.04435 0.05712 0.15089 0.15998 0.16000 Eigenvalues --- 0.16052 0.16118 0.18020 0.21988 0.28876 Eigenvalues --- 0.37220 0.37229 0.37230 0.37231 0.37358 Eigenvalues --- 0.38833 0.53923 0.62910 1.380341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.09951788D-07. DIIS coeffs: 11.76804 -8.31286 -2.28880 -0.08632 -0.08006 Iteration 1 RMS(Cart)= 0.04082873 RMS(Int)= 0.00079908 Iteration 2 RMS(Cart)= 0.00109958 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02719 -0.00001 0.00002 -0.00015 -0.00013 2.02706 R2 2.02796 0.00001 0.00007 0.00033 0.00040 2.02836 R3 2.49452 0.00004 0.00067 0.00225 0.00292 2.49744 R4 2.79389 -0.00002 0.00134 0.00346 0.00479 2.79868 R5 2.03142 0.00001 -0.00018 -0.00070 -0.00088 2.03055 R6 2.02719 -0.00001 0.00007 0.00006 0.00013 2.02731 R7 2.02796 0.00001 0.00012 0.00046 0.00058 2.02854 R8 2.49453 0.00003 0.00048 0.00180 0.00228 2.49681 R9 2.03143 0.00000 0.00000 -0.00037 -0.00037 2.03107 A1 2.02669 0.00000 0.00011 0.00028 0.00038 2.02707 A2 2.11567 -0.00001 0.00089 0.00200 0.00288 2.11854 A3 2.14083 0.00001 -0.00098 -0.00228 -0.00327 2.13756 A4 2.21070 -0.00004 0.00102 0.00074 0.00172 2.21242 A5 2.07010 0.00003 -0.00082 -0.00042 -0.00128 2.06882 A6 2.00239 0.00000 -0.00020 -0.00033 -0.00057 2.00183 A7 2.02668 0.00000 0.00010 0.00032 0.00040 2.02709 A8 2.11566 -0.00001 0.00056 0.00126 0.00180 2.11746 A9 2.14084 0.00001 -0.00067 -0.00158 -0.00227 2.13858 A10 2.21073 -0.00004 0.00156 0.00155 0.00309 2.21382 A11 2.00237 0.00001 -0.00007 0.00060 0.00051 2.00288 A12 2.07009 0.00004 -0.00148 -0.00214 -0.00364 2.06645 D1 -3.14072 -0.00001 0.00315 -0.00719 -0.00404 3.13842 D2 0.00205 -0.00001 0.00786 0.00476 0.01262 0.01466 D3 0.00148 0.00001 -0.00689 -0.00455 -0.01144 -0.00996 D4 -3.13893 0.00001 -0.00217 0.00740 0.00522 -3.13371 D5 0.01857 0.00006 0.01719 0.05884 0.07603 0.09460 D6 -3.12370 0.00005 0.02150 0.06564 0.08715 -3.03655 D7 -3.12416 0.00006 0.01263 0.04729 0.05992 -3.06424 D8 0.01676 0.00005 0.01694 0.05409 0.07104 0.08780 D9 -3.14075 0.00000 0.00029 0.00993 0.01022 -3.13053 D10 0.00154 0.00001 -0.00416 0.00289 -0.00126 0.00028 D11 0.00207 -0.00001 0.00923 0.01240 0.02162 0.02369 D12 -3.13882 0.00000 0.00478 0.00536 0.01014 -3.12868 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.127346 0.001800 NO RMS Displacement 0.040884 0.001200 NO Predicted change in Energy=-1.076078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483493 -0.656548 -0.070677 2 1 0 1.578527 -1.699548 -0.302507 3 1 0 0.490406 -0.307186 0.138665 4 6 0 2.537211 0.140550 -0.040394 5 6 0 1.514529 2.323898 0.647217 6 1 0 1.617383 3.375647 0.832048 7 1 0 0.537304 1.909075 0.806155 8 6 0 2.543261 1.590743 0.260046 9 1 0 3.501743 -0.274833 -0.267832 10 1 0 3.495389 2.072816 0.132597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072673 0.000000 3 H 1.073360 1.821350 0.000000 4 C 1.321591 2.091349 2.102841 0.000000 5 C 3.065843 4.134512 2.868807 2.507129 0.000000 6 H 4.134179 5.200609 3.913325 3.474636 1.072808 7 H 2.871677 3.916049 2.315072 2.800707 1.073456 8 C 2.506551 3.474650 2.798407 1.481000 1.321253 9 H 2.063469 2.393694 3.038821 1.074519 3.397019 10 H 3.396832 4.253752 3.833323 2.163720 2.061960 6 7 8 9 10 6 H 0.000000 7 H 1.821558 0.000000 8 C 2.090531 2.103197 0.000000 9 H 4.252829 3.835466 2.162803 0.000000 10 H 2.390294 3.038216 1.074795 2.381563 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 1.532829 -0.498283 -0.015904 2 1 0 2.600400 -0.397513 0.011755 3 1 0 1.153658 -1.501068 -0.068369 4 6 0 0.740567 0.558875 0.020688 5 6 0 -1.532891 -0.498009 0.011531 6 1 0 -2.600054 -0.395560 -0.028256 7 1 0 -1.156370 -1.500623 0.084364 8 6 0 -0.740017 0.558584 -0.014402 9 1 0 1.188379 1.534604 0.065531 10 1 0 -1.188944 1.533156 -0.076505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9033691 5.6947328 4.5224963 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.3567531449 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053958711 A.U. after 11 cycles Convg = 0.3474D-08 -V/T = 2.0022 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 0.001012022 0.002013646 0.001338826 2 1 0.000282324 0.000089191 -0.000091823 3 1 -0.000087675 -0.000033462 -0.000562510 4 6 -0.001596346 0.000197979 -0.000453732 5 6 0.000687722 -0.002135029 0.000769830 6 1 0.000165830 -0.000120378 -0.000162091 7 1 -0.000008528 0.000192159 -0.000266322 8 6 -0.001345136 0.000206131 -0.000914407 9 1 0.000479546 -0.000066251 0.000365285 10 1 0.000410242 -0.000343986 -0.000023056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135029 RMS 0.000800609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002276600 RMS 0.000770880 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.34D-05 DEPred=-1.08D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1686D+00 4.5611D-01 Trust test= 1.24D+00 RLast= 1.52D-01 DXMaxT set to 1.29D+00 Eigenvalues --- 0.00005 0.02684 0.02725 0.03556 0.04011 Eigenvalues --- 0.04608 0.05448 0.15022 0.15999 0.16001 Eigenvalues --- 0.16061 0.16116 0.18329 0.21983 0.32536 Eigenvalues --- 0.37220 0.37229 0.37230 0.37233 0.37387 Eigenvalues --- 0.40439 0.53920 0.62827 4.090351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 5.08D-05 Eigenvector: D6 D5 D8 D7 D11 1 0.57346 0.50052 0.47002 0.39708 0.12975 D2 D9 D4 D12 D3 1 0.08361 0.06975 0.05825 0.05464 -0.04860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.12484245D-05. DIIS coeffs: 0.05017 5.88013 0.00000 -4.21591 -0.71438 Iteration 1 RMS(Cart)= 0.02908067 RMS(Int)= 0.00040193 Iteration 2 RMS(Cart)= 0.00053299 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02706 -0.00004 0.00038 -0.00036 0.00002 2.02708 R2 2.02836 -0.00004 -0.00088 0.00103 0.00014 2.02850 R3 2.49744 -0.00223 -0.00402 0.00554 0.00152 2.49896 R4 2.79868 -0.00228 -0.00349 0.00736 0.00388 2.80256 R5 2.03055 0.00038 0.00035 -0.00092 -0.00057 2.02998 R6 2.02731 -0.00013 0.00017 0.00000 0.00018 2.02749 R7 2.02854 -0.00011 -0.00103 0.00130 0.00027 2.02881 R8 2.49681 -0.00170 -0.00318 0.00430 0.00112 2.49792 R9 2.03107 0.00021 0.00006 -0.00016 -0.00010 2.03097 A1 2.02707 0.00010 0.00036 0.00036 0.00069 2.02775 A2 2.11854 -0.00050 -0.00198 0.00407 0.00207 2.12061 A3 2.13756 0.00040 0.00168 -0.00441 -0.00276 2.13480 A4 2.21242 -0.00102 0.00064 0.00157 0.00221 2.21463 A5 2.06882 0.00070 -0.00189 -0.00081 -0.00270 2.06612 A6 2.00183 0.00032 0.00136 -0.00113 0.00024 2.00206 A7 2.02709 0.00007 0.00018 0.00046 0.00062 2.02771 A8 2.11746 -0.00035 -0.00114 0.00239 0.00122 2.11868 A9 2.13858 0.00029 0.00103 -0.00290 -0.00190 2.13668 A10 2.21382 -0.00119 -0.00001 0.00359 0.00357 2.21739 A11 2.00288 0.00011 0.00004 0.00068 0.00071 2.00359 A12 2.06645 0.00108 0.00001 -0.00442 -0.00442 2.06203 D1 3.13842 0.00011 0.00861 -0.01238 -0.00375 3.13467 D2 0.01466 -0.00023 -0.00458 0.01400 0.00941 0.02407 D3 -0.00996 0.00064 0.00415 -0.00793 -0.00377 -0.01373 D4 -3.13371 0.00030 -0.00905 0.01845 0.00939 -3.12432 D5 0.09460 0.00032 -0.06148 0.11380 0.05232 0.14693 D6 -3.03655 -0.00014 -0.06864 0.13156 0.06294 -2.97361 D7 -3.06424 0.00066 -0.04872 0.08829 0.03955 -3.02469 D8 0.08780 0.00020 -0.05588 0.10605 0.05016 0.13796 D9 -3.13053 -0.00015 -0.00965 0.01917 0.00951 -3.12102 D10 0.00028 0.00032 -0.00227 0.00087 -0.00139 -0.00111 D11 0.02369 -0.00048 -0.01059 0.02463 0.01403 0.03772 D12 -3.12868 -0.00001 -0.00321 0.00633 0.00313 -3.12555 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.089640 0.001800 NO RMS Displacement 0.029127 0.001200 NO Predicted change in Energy=-8.440998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482994 -0.659586 -0.082633 2 1 0 1.580610 -1.704745 -0.303454 3 1 0 0.485841 -0.304223 0.095314 4 6 0 2.537519 0.136445 -0.027503 5 6 0 1.517251 2.326898 0.657922 6 1 0 1.617368 3.382672 0.820505 7 1 0 0.548613 1.907287 0.853591 8 6 0 2.540349 1.591816 0.257672 9 1 0 3.505060 -0.282876 -0.232392 10 1 0 3.483641 2.080927 0.096297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072683 0.000000 3 H 1.073435 1.821812 0.000000 4 C 1.322394 2.093276 2.102059 0.000000 5 C 3.077122 4.145166 2.881515 2.511740 0.000000 6 H 4.144100 5.210225 3.924213 3.479049 1.072901 7 H 2.887633 3.930719 2.338739 2.804988 1.073601 8 C 2.510502 3.478977 2.800415 1.483050 1.321845 9 H 2.062301 2.393799 3.037026 1.074218 3.399258 10 H 3.397795 4.255895 3.830893 2.165983 2.059760 6 7 8 9 10 6 H 0.000000 7 H 1.822112 0.000000 8 C 2.091850 2.102773 0.000000 9 H 4.255374 3.836242 2.164555 0.000000 10 H 2.387884 3.036121 1.074742 2.386641 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 1.538221 -0.497026 -0.024430 2 1 0 2.605346 -0.395984 0.016587 3 1 0 1.160139 -1.498204 -0.107855 4 6 0 0.741633 0.556965 0.032797 5 6 0 -1.538609 -0.496181 0.018000 6 1 0 -2.604493 -0.392193 -0.046756 7 1 0 -1.166343 -1.496785 0.131271 8 6 0 -0.740423 0.556725 -0.021515 9 1 0 1.188372 1.531593 0.099655 10 1 0 -1.187952 1.528677 -0.122005 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9832103 5.6582896 4.5069001 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.2492801895 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.053950474 A.U. after 11 cycles Convg = 0.2549D-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 0.001225008 0.003537700 0.001981067 2 1 0.000474043 0.000184448 -0.000092642 3 1 -0.000184704 -0.000126877 -0.000649646 4 6 -0.002255399 0.000496276 -0.000848030 5 6 0.000782344 -0.003625625 0.001126437 6 1 0.000284957 -0.000259956 -0.000191819 7 1 -0.000087895 0.000276037 -0.000319679 8 6 -0.002003523 0.000275297 -0.001864779 9 1 0.000932909 0.000045857 0.000790749 10 1 0.000832259 -0.000803158 0.000068341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625625 RMS 0.001297916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004287741 RMS 0.001371567 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 4 5 6 7 8 9 11 10 DE= 8.24D-06 DEPred=-8.44D-06 R=-9.76D-01 Trust test=-9.76D-01 RLast= 1.07D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.02684 0.02735 0.03469 0.03586 Eigenvalues --- 0.04044 0.05544 0.15090 0.15988 0.16000 Eigenvalues --- 0.16042 0.16072 0.17922 0.21945 0.29177 Eigenvalues --- 0.37212 0.37229 0.37230 0.37232 0.37361 Eigenvalues --- 0.38776 0.53918 0.61122 1.372231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54785890D-04 EMin= 1.47609423D-04 Quartic linear search produced a step of -0.86098. Iteration 1 RMS(Cart)= 0.11263782 RMS(Int)= 0.02666862 Iteration 2 RMS(Cart)= 0.04042804 RMS(Int)= 0.00072308 Iteration 3 RMS(Cart)= 0.00105541 RMS(Int)= 0.00011792 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00011792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 -0.00012 -0.00002 -0.00101 -0.00102 2.02605 R2 2.02850 0.00002 -0.00012 0.00182 0.00170 2.03019 R3 2.49896 -0.00342 -0.00131 0.01085 0.00954 2.50850 R4 2.80256 -0.00429 -0.00334 0.01527 0.01193 2.81449 R5 2.02998 0.00067 0.00049 -0.00241 -0.00192 2.02805 R6 2.02749 -0.00026 -0.00015 -0.00012 -0.00027 2.02722 R7 2.02881 -0.00009 -0.00024 0.00229 0.00205 2.03087 R8 2.49792 -0.00258 -0.00096 0.00885 0.00788 2.50581 R9 2.03097 0.00035 0.00009 -0.00117 -0.00109 2.02988 A1 2.02775 0.00015 -0.00059 0.00283 0.00206 2.02981 A2 2.12061 -0.00086 -0.00178 0.00634 0.00438 2.12499 A3 2.13480 0.00072 0.00237 -0.00936 -0.00716 2.12764 A4 2.21463 -0.00216 -0.00190 0.00017 -0.00187 2.21276 A5 2.06612 0.00163 0.00232 -0.00294 -0.00075 2.06537 A6 2.00206 0.00055 -0.00020 0.00169 0.00135 2.00341 A7 2.02771 0.00009 -0.00053 0.00286 0.00200 2.02971 A8 2.11868 -0.00059 -0.00105 0.00302 0.00164 2.12032 A9 2.13668 0.00050 0.00164 -0.00661 -0.00530 2.13138 A10 2.21739 -0.00249 -0.00308 0.00371 0.00065 2.21804 A11 2.00359 0.00021 -0.00061 0.00604 0.00544 2.00902 A12 2.06203 0.00229 0.00381 -0.01001 -0.00619 2.05583 D1 3.13467 0.00026 0.00323 0.01401 0.01725 -3.13127 D2 0.02407 -0.00039 -0.00810 0.05950 0.05139 0.07546 D3 -0.01373 0.00086 0.00325 -0.02210 -0.01884 -0.03257 D4 -3.12432 0.00021 -0.00809 0.02339 0.01530 -3.10902 D5 0.14693 0.00048 -0.04505 0.33085 0.28580 0.43272 D6 -2.97361 -0.00039 -0.05419 0.34566 0.29147 -2.68214 D7 -3.02469 0.00113 -0.03405 0.28672 0.25266 -2.77202 D8 0.13796 0.00026 -0.04319 0.30153 0.25834 0.39630 D9 -3.12102 -0.00038 -0.00819 0.01518 0.00700 -3.11402 D10 -0.00111 0.00049 0.00120 0.00011 0.00132 0.00021 D11 0.03772 -0.00075 -0.01208 0.06830 0.05621 0.09392 D12 -3.12555 0.00012 -0.00269 0.05322 0.05052 -3.07503 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.446729 0.001800 NO RMS Displacement 0.150567 0.001200 NO Predicted change in Energy=-1.073122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481433 -0.663638 -0.152535 2 1 0 1.583582 -1.723278 -0.279879 3 1 0 0.477774 -0.280777 -0.135884 4 6 0 2.535672 0.123764 0.022614 5 6 0 1.529550 2.332916 0.704961 6 1 0 1.608900 3.399576 0.787123 7 1 0 0.628513 1.891509 1.089990 8 6 0 2.523112 1.599712 0.221673 9 1 0 3.513759 -0.314128 -0.035297 10 1 0 3.416951 2.108958 -0.087446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072141 0.000000 3 H 1.074333 1.823281 0.000000 4 C 1.327442 2.099891 2.103264 0.000000 5 C 3.117203 4.174391 2.940178 2.521554 0.000000 6 H 4.172399 5.232854 3.959342 3.489172 1.072758 7 H 2.966499 3.981882 2.498863 2.810955 1.074688 8 C 2.519500 3.489489 2.801338 1.489364 1.326017 9 H 2.065491 2.402313 3.037834 1.073200 3.389972 10 H 3.381976 4.252564 3.788396 2.174801 2.059211 6 7 8 9 10 6 H 0.000000 7 H 1.824049 0.000000 8 C 2.096432 2.104429 0.000000 9 H 4.253993 3.802071 2.170299 0.000000 10 H 2.387386 3.034637 1.074167 2.425579 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 1.557358 -0.488578 -0.069204 2 1 0 2.615871 -0.400510 0.076678 3 1 0 1.190348 -1.468412 -0.312967 4 6 0 0.741725 0.546562 0.089948 5 6 0 -1.557526 -0.487924 0.051013 6 1 0 -2.613670 -0.389383 -0.109170 7 1 0 -1.212780 -1.453904 0.371930 8 6 0 -0.738956 0.548159 -0.070631 9 1 0 1.172237 1.506279 0.302928 10 1 0 -1.167615 1.496621 -0.336160 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1940739 5.5216189 4.4768589 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 104.8545916962 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.054005192 A.U. after 13 cycles Convg = 0.4110D-08 -V/T = 2.0026 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 0.004134438 0.009659185 0.007226513 2 1 0.001184138 0.000034719 -0.001372891 3 1 0.000426794 0.000120121 -0.001758706 4 6 -0.006646153 0.000803308 -0.003001324 5 6 0.004886191 -0.009321054 0.003208328 6 1 0.000303843 -0.000120099 -0.000895635 7 1 -0.000354114 0.000281299 -0.002219758 8 6 -0.007859608 0.000208608 -0.002103271 9 1 0.001959253 -0.000281481 0.001719027 10 1 0.001965217 -0.001384607 -0.000802283 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659185 RMS 0.003784380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010924631 RMS 0.003707114 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 DE= -4.65D-05 DEPred=-1.07D-04 R= 4.33D-01 Trust test= 4.33D-01 RLast= 6.59D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.02384 0.02693 0.02862 0.03584 Eigenvalues --- 0.04066 0.05735 0.15116 0.15949 0.15999 Eigenvalues --- 0.16034 0.16057 0.17598 0.21907 0.27614 Eigenvalues --- 0.37213 0.37229 0.37231 0.37234 0.37424 Eigenvalues --- 0.38294 0.53910 0.59840 1.346871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.79243308D-04 EMin= 6.69774709D-04 Quartic linear search produced a step of -0.32171. Iteration 1 RMS(Cart)= 0.05114524 RMS(Int)= 0.00134578 Iteration 2 RMS(Cart)= 0.00183425 RMS(Int)= 0.00005288 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00005287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00024 0.00032 -0.00068 -0.00036 2.02570 R2 2.03019 -0.00038 -0.00059 0.00105 0.00046 2.03066 R3 2.50850 -0.01092 -0.00356 0.00348 -0.00007 2.50843 R4 2.81449 -0.01061 -0.00508 0.00135 -0.00374 2.81075 R5 2.02805 0.00181 0.00080 0.00045 0.00125 2.02930 R6 2.02722 -0.00017 0.00003 -0.00048 -0.00045 2.02677 R7 2.03087 -0.00061 -0.00075 0.00098 0.00024 2.03110 R8 2.50581 -0.00865 -0.00290 0.00313 0.00023 2.50604 R9 2.02988 0.00121 0.00038 -0.00002 0.00036 2.03025 A1 2.02981 0.00073 -0.00088 0.00229 0.00143 2.03124 A2 2.12499 -0.00143 -0.00208 -0.00153 -0.00358 2.12141 A3 2.12764 0.00079 0.00319 -0.00168 0.00153 2.12917 A4 2.21276 -0.00571 -0.00011 -0.01221 -0.01226 2.20049 A5 2.06537 0.00369 0.00111 0.00684 0.00801 2.07338 A6 2.00341 0.00208 -0.00051 0.00546 0.00501 2.00842 A7 2.02971 0.00052 -0.00084 0.00222 0.00150 2.03120 A8 2.12032 -0.00075 -0.00092 -0.00164 -0.00245 2.11787 A9 2.13138 0.00037 0.00231 -0.00198 0.00045 2.13183 A10 2.21804 -0.00604 -0.00136 -0.01304 -0.01451 2.20353 A11 2.00902 0.00078 -0.00198 0.00707 0.00497 2.01400 A12 2.05583 0.00528 0.00341 0.00652 0.00982 2.06565 D1 -3.13127 -0.00062 -0.00434 0.03141 0.02706 -3.10421 D2 0.07546 -0.00185 -0.01956 0.02930 0.00975 0.08521 D3 -0.03257 0.00213 0.00728 0.00448 0.01175 -0.02082 D4 -3.10902 0.00090 -0.00794 0.00238 -0.00556 -3.11459 D5 0.43272 0.00033 -0.10878 0.20741 0.09862 0.53134 D6 -2.68214 -0.00083 -0.11402 0.18192 0.06791 -2.61423 D7 -2.77202 0.00159 -0.09401 0.20952 0.11550 -2.65652 D8 0.39630 0.00044 -0.09925 0.18403 0.08479 0.48109 D9 -3.11402 0.00003 -0.00531 -0.01930 -0.02463 -3.13865 D10 0.00021 0.00115 0.00002 0.00679 0.00682 0.00703 D11 0.09392 -0.00242 -0.02260 0.00673 -0.01587 0.07805 D12 -3.07503 -0.00130 -0.01726 0.03282 0.01558 -3.05945 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.147472 0.001800 NO RMS Displacement 0.051167 0.001200 NO Predicted change in Energy=-2.392749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480735 -0.652659 -0.171845 2 1 0 1.575093 -1.717762 -0.247583 3 1 0 0.482313 -0.257565 -0.213923 4 6 0 2.537228 0.125693 0.028127 5 6 0 1.533630 2.321301 0.717992 6 1 0 1.601939 3.388766 0.796404 7 1 0 0.659864 1.865862 1.147330 8 6 0 2.517595 1.603784 0.192987 9 1 0 3.514134 -0.320144 0.035864 10 1 0 3.396713 2.117339 -0.150033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071953 0.000000 3 H 1.074577 1.824137 0.000000 4 C 1.327403 2.097628 2.104317 0.000000 5 C 3.104681 4.153081 2.936713 2.510740 0.000000 6 H 4.157561 5.212222 3.945891 3.480325 1.072519 7 H 2.959223 3.952946 2.528533 2.793797 1.074812 8 C 2.509924 3.480672 2.787933 1.487386 1.326140 9 H 2.070850 2.406981 3.042737 1.073860 3.371190 10 H 3.368135 4.246859 3.760050 2.176490 2.065465 6 7 8 9 10 6 H 0.000000 7 H 1.824799 0.000000 8 C 2.094922 2.104903 0.000000 9 H 4.241571 3.763088 2.172389 0.000000 10 H 2.394469 3.039199 1.074360 2.447380 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 1.551522 -0.485324 -0.082457 2 1 0 2.602465 -0.413793 0.116253 3 1 0 1.188039 -1.448987 -0.388969 4 6 0 0.737614 0.546533 0.104152 5 6 0 -1.549636 -0.488262 0.065372 6 1 0 -2.605109 -0.399936 -0.103364 7 1 0 -1.202683 -1.436282 0.434295 8 6 0 -0.736331 0.546798 -0.095355 9 1 0 1.158833 1.493184 0.386288 10 1 0 -1.160557 1.487345 -0.394779 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0696502 5.5511106 4.5182325 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 104.9801310647 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.054399569 A.U. after 11 cycles Convg = 0.4711D-08 -V/T = 2.0025 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 0.004897330 0.008428399 0.008121391 2 1 0.000936564 -0.000328828 -0.002152303 3 1 0.000964071 0.000293598 -0.001988822 4 6 -0.007503348 0.000619551 -0.003234594 5 6 0.006316269 -0.007978115 0.002442371 6 1 -0.000270552 0.000278167 -0.001253961 7 1 -0.000158499 0.000130564 -0.002424545 8 6 -0.007710832 -0.000326200 0.000450420 9 1 0.001282582 -0.000353100 0.001204495 10 1 0.001246413 -0.000764037 -0.001164453 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428399 RMS 0.003752104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010931713 RMS 0.003319932 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.94D-04 DEPred=-2.39D-04 R= 1.65D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.0843D+00 5.8192D-01 Trust test= 1.65D+00 RLast= 1.94D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.02416 0.02698 0.02852 0.03585 Eigenvalues --- 0.04050 0.06128 0.14829 0.15978 0.15998 Eigenvalues --- 0.16009 0.16113 0.17423 0.19380 0.22105 Eigenvalues --- 0.36889 0.37226 0.37230 0.37231 0.37257 Eigenvalues --- 0.37790 0.53953 0.57515 0.713921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33119194D-03 EMin= 8.02171734D-04 Quartic linear search produced a step of 0.94991. Iteration 1 RMS(Cart)= 0.06296354 RMS(Int)= 0.00163386 Iteration 2 RMS(Cart)= 0.00166260 RMS(Int)= 0.00035219 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00035219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02570 0.00056 -0.00034 0.00268 0.00234 2.02804 R2 2.03066 -0.00071 0.00044 -0.00279 -0.00235 2.02830 R3 2.50843 -0.01093 -0.00007 -0.01875 -0.01882 2.48961 R4 2.81075 -0.00881 -0.00355 -0.01923 -0.02278 2.78798 R5 2.02930 0.00132 0.00119 0.00442 0.00560 2.03491 R6 2.02677 0.00017 -0.00043 0.00122 0.00079 2.02756 R7 2.03110 -0.00089 0.00022 -0.00348 -0.00325 2.02785 R8 2.50604 -0.00895 0.00022 -0.01616 -0.01594 2.49010 R9 2.03025 0.00103 0.00035 0.00328 0.00363 2.03387 A1 2.03124 0.00068 0.00136 0.00259 0.00337 2.03460 A2 2.12141 -0.00056 -0.00340 -0.00111 -0.00509 2.11632 A3 2.12917 0.00005 0.00145 0.00220 0.00308 2.13225 A4 2.20049 -0.00398 -0.01165 -0.01672 -0.02888 2.17161 A5 2.07338 0.00239 0.00761 0.01112 0.01823 2.09160 A6 2.00842 0.00162 0.00476 0.00723 0.01149 2.01990 A7 2.03120 0.00048 0.00142 0.00246 0.00313 2.03434 A8 2.11787 -0.00007 -0.00233 0.00301 -0.00007 2.11781 A9 2.13183 -0.00023 0.00043 -0.00047 -0.00079 2.13104 A10 2.20353 -0.00428 -0.01378 -0.02219 -0.03635 2.16718 A11 2.01400 0.00063 0.00473 0.00216 0.00652 2.02052 A12 2.06565 0.00365 0.00933 0.01999 0.02894 2.09459 D1 -3.10421 -0.00156 0.02571 -0.02797 -0.00219 -3.10640 D2 0.08521 -0.00224 0.00926 -0.07176 -0.06257 0.02264 D3 -0.02082 0.00213 0.01116 0.05028 0.06152 0.04070 D4 -3.11459 0.00144 -0.00529 0.00650 0.00114 -3.11345 D5 0.53134 0.00003 0.09368 -0.14189 -0.04830 0.48304 D6 -2.61423 -0.00021 0.06451 -0.15460 -0.08985 -2.70408 D7 -2.65652 0.00073 0.10972 -0.09941 0.01006 -2.64646 D8 0.48109 0.00048 0.08055 -0.11212 -0.03149 0.44961 D9 -3.13865 0.00096 -0.02339 0.00152 -0.02202 3.12252 D10 0.00703 0.00121 0.00648 0.01461 0.02124 0.02827 D11 0.07805 -0.00204 -0.01507 -0.08082 -0.09604 -0.01799 D12 -3.05945 -0.00178 0.01480 -0.06773 -0.05278 -3.11223 Item Value Threshold Converged? Maximum Force 0.010932 0.000450 NO RMS Force 0.003320 0.000300 NO Maximum Displacement 0.169741 0.001800 NO RMS Displacement 0.063105 0.001200 NO Predicted change in Energy=-8.222282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475922 -0.609680 -0.129863 2 1 0 1.547029 -1.677120 -0.215052 3 1 0 0.488879 -0.189696 -0.167274 4 6 0 2.551745 0.138306 0.007175 5 6 0 1.534672 2.275443 0.710695 6 1 0 1.576225 3.341509 0.824576 7 1 0 0.642562 1.790276 1.057507 8 6 0 2.532820 1.604208 0.172648 9 1 0 3.525947 -0.320426 0.014135 10 1 0 3.423445 2.121796 -0.139225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073192 0.000000 3 H 1.073332 1.826033 0.000000 4 C 1.317444 2.086771 2.096052 0.000000 5 C 3.005649 4.059546 2.818053 2.469156 0.000000 6 H 4.066068 5.125263 3.825636 3.446780 1.072936 7 H 2.804305 3.802671 2.333237 2.734444 1.073091 8 C 2.471810 3.448074 2.740681 1.475333 1.317706 9 H 2.075333 2.410242 3.045289 1.076826 3.344983 10 H 3.354683 4.237742 3.735701 2.171526 2.076881 6 7 8 9 10 6 H 0.000000 7 H 1.825460 0.000000 8 C 2.087654 2.095393 0.000000 9 H 4.227056 3.722580 2.171554 0.000000 10 H 2.414298 3.045551 1.076278 2.449179 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 -1.502534 -0.494121 0.069110 2 1 0 -2.559287 -0.442531 -0.110763 3 1 0 -1.115008 -1.443965 0.384802 4 6 0 -0.730260 0.561806 -0.086674 5 6 0 1.499709 -0.498293 -0.073876 6 1 0 2.563214 -0.444449 0.057465 7 1 0 1.098490 -1.453618 -0.352984 8 6 0 0.733278 0.559476 0.099498 9 1 0 -1.162742 1.503357 -0.379922 10 1 0 1.174180 1.507997 0.353053 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4782020 5.8581419 4.6786464 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.9817219798 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.054561750 A.U. after 13 cycles Convg = 0.2908D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330516 -0.004929110 -0.001039821 2 1 -0.000674365 0.000075435 -0.000137945 3 1 0.000240260 -0.000311526 -0.000897502 4 6 0.001286863 0.001257974 0.000331567 5 6 -0.000623124 0.004969679 -0.000596330 6 1 -0.000862607 0.000192474 -0.000633411 7 1 0.000827181 0.000190028 0.001731949 8 6 0.002775491 -0.001968351 0.001704090 9 1 -0.001340534 0.000135893 -0.000705896 10 1 -0.001298649 0.000387504 0.000243298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969679 RMS 0.001625936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006060259 RMS 0.002238565 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.62D-04 DEPred=-8.22D-04 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.92D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.02670 0.02766 0.03258 0.03583 Eigenvalues --- 0.04050 0.05861 0.15003 0.15989 0.15998 Eigenvalues --- 0.16020 0.16214 0.17540 0.21872 0.26641 Eigenvalues --- 0.37100 0.37226 0.37230 0.37232 0.37269 Eigenvalues --- 0.38283 0.53952 0.58075 0.712691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.46132439D-04 EMin= 7.29558300D-04 Quartic linear search produced a step of -0.43836. Iteration 1 RMS(Cart)= 0.11768463 RMS(Int)= 0.04741118 Iteration 2 RMS(Cart)= 0.07472322 RMS(Int)= 0.00222131 Iteration 3 RMS(Cart)= 0.00310210 RMS(Int)= 0.00011386 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00011385 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 -0.00011 -0.00103 0.00091 -0.00012 2.02792 R2 2.02830 -0.00031 0.00103 -0.00040 0.00063 2.02894 R3 2.48961 0.00377 0.00825 -0.00452 0.00373 2.49334 R4 2.78798 0.00401 0.00998 -0.00364 0.00634 2.79432 R5 2.03491 -0.00128 -0.00246 0.00201 -0.00045 2.03446 R6 2.02756 0.00009 -0.00035 0.00059 0.00025 2.02780 R7 2.02785 -0.00021 0.00143 -0.00058 0.00085 2.02869 R8 2.49010 0.00343 0.00699 -0.00374 0.00325 2.49335 R9 2.03387 -0.00096 -0.00159 0.00178 0.00019 2.03407 A1 2.03460 -0.00065 -0.00148 0.00498 0.00372 2.03833 A2 2.11632 0.00072 0.00223 0.00272 0.00517 2.12149 A3 2.13225 -0.00008 -0.00135 -0.00787 -0.00899 2.12326 A4 2.17161 0.00562 0.01266 -0.01964 -0.00689 2.16472 A5 2.09160 -0.00334 -0.00799 0.00979 0.00189 2.09349 A6 2.01990 -0.00227 -0.00503 0.00989 0.00495 2.02485 A7 2.03434 -0.00059 -0.00137 0.00455 0.00342 2.03776 A8 2.11781 0.00047 0.00003 0.00358 0.00386 2.12167 A9 2.13104 0.00011 0.00035 -0.00812 -0.00753 2.12351 A10 2.16718 0.00606 0.01593 -0.02023 -0.00418 2.16300 A11 2.02052 -0.00202 -0.00286 0.00820 0.00545 2.02597 A12 2.09459 -0.00401 -0.01269 0.01146 -0.00112 2.09348 D1 -3.10640 -0.00064 0.00096 0.00131 0.00224 -3.10415 D2 0.02264 0.00047 0.02743 0.00437 0.03182 0.05446 D3 0.04070 0.00020 -0.02697 0.03988 0.01289 0.05359 D4 -3.11345 0.00132 -0.00050 0.04295 0.04247 -3.07098 D5 0.48304 0.00104 0.02117 0.32377 0.34499 0.82803 D6 -2.70408 0.00175 0.03939 0.30973 0.34903 -2.35504 D7 -2.64646 -0.00002 -0.00441 0.32081 0.31648 -2.32998 D8 0.44961 0.00068 0.01380 0.30677 0.32053 0.77014 D9 3.12252 0.00122 0.00965 0.01341 0.02312 -3.13755 D10 0.02827 0.00042 -0.00931 0.02814 0.01877 0.04704 D11 -0.01799 0.00202 0.04210 0.00476 0.04692 0.02893 D12 -3.11223 0.00122 0.02314 0.01949 0.04257 -3.06967 Item Value Threshold Converged? Maximum Force 0.006060 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.558231 0.001800 NO RMS Displacement 0.189213 0.001200 NO Predicted change in Energy=-9.098040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484380 -0.625110 -0.209976 2 1 0 1.549330 -1.696270 -0.211628 3 1 0 0.532437 -0.197666 -0.462677 4 6 0 2.529408 0.129516 0.071668 5 6 0 1.567127 2.292193 0.780411 6 1 0 1.573699 3.365096 0.797960 7 1 0 0.786008 1.804596 1.332306 8 6 0 2.490826 1.606369 0.134417 9 1 0 3.486913 -0.326165 0.257634 10 1 0 3.299118 2.122055 -0.354795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073129 0.000000 3 H 1.073667 1.828363 0.000000 4 C 1.319419 2.091483 2.092956 0.000000 5 C 3.081943 4.110024 2.969049 2.470926 0.000000 6 H 4.116510 5.161132 3.920040 3.451066 1.073067 7 H 2.961389 3.901596 2.700985 2.726636 1.073539 8 C 2.472051 3.451606 2.728801 1.478689 1.319426 9 H 2.078020 2.419013 3.043730 1.076590 3.288567 10 H 3.295627 4.202602 3.612101 2.178196 2.077843 6 7 8 9 10 6 H 0.000000 7 H 1.827880 0.000000 8 C 2.091539 2.092997 0.000000 9 H 4.192583 3.604157 2.177627 0.000000 10 H 2.418897 3.043487 1.076381 2.530636 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 -1.537973 -0.469143 0.110739 2 1 0 -2.573527 -0.439244 -0.169153 3 1 0 -1.202655 -1.346024 0.631703 4 6 0 -0.721201 0.531862 -0.157100 5 6 0 1.535956 -0.472439 -0.111339 6 1 0 2.578284 -0.434818 0.140872 7 1 0 1.192542 -1.355197 -0.616603 8 6 0 0.722635 0.529885 0.162046 9 1 0 -1.100655 1.425300 -0.622749 10 1 0 1.109502 1.428994 0.609855 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2211988 5.5882353 4.6718433 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.6006764206 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.054862266 A.U. after 13 cycles Convg = 0.4530D-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 0.000928330 -0.000311492 0.000604609 2 1 0.000009467 -0.000028980 -0.000934616 3 1 -0.000050639 -0.000057559 0.001133312 4 6 -0.000954941 0.000674854 -0.001214422 5 6 0.000718012 0.000379299 -0.000774258 6 1 -0.000163741 0.000085299 0.000042883 7 1 -0.000292511 -0.000012712 -0.000773355 8 6 0.000910911 -0.000880664 0.001956826 9 1 -0.000493055 -0.000068185 0.000235626 10 1 -0.000611833 0.000220140 -0.000276606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956826 RMS 0.000696346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001144390 RMS 0.000599622 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 Update second derivatives using D2CorX and points 14 15 DE= -3.01D-04 DEPred=-9.10D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 6.72D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.02573 0.02703 0.03147 0.03611 Eigenvalues --- 0.04159 0.05803 0.14865 0.15983 0.15998 Eigenvalues --- 0.16010 0.16131 0.17333 0.19471 0.22084 Eigenvalues --- 0.36873 0.37226 0.37230 0.37232 0.37253 Eigenvalues --- 0.37766 0.53953 0.57239 0.704691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.59912922D-04 EMin= 2.87030101D-03 Quartic linear search produced a step of -0.35681. Iteration 1 RMS(Cart)= 0.10557457 RMS(Int)= 0.00615293 Iteration 2 RMS(Cart)= 0.00873131 RMS(Int)= 0.00007624 Iteration 3 RMS(Cart)= 0.00004733 RMS(Int)= 0.00006877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 0.00003 0.00004 -0.00094 -0.00089 2.02703 R2 2.02894 -0.00024 -0.00023 0.00000 -0.00023 2.02871 R3 2.49334 -0.00065 -0.00133 0.00449 0.00316 2.49650 R4 2.79432 -0.00022 -0.00226 0.00656 0.00429 2.79861 R5 2.03446 -0.00037 0.00016 -0.00283 -0.00267 2.03179 R6 2.02780 0.00008 -0.00009 -0.00033 -0.00042 2.02739 R7 2.02869 -0.00018 -0.00030 0.00050 0.00019 2.02889 R8 2.49335 -0.00069 -0.00116 0.00410 0.00294 2.49630 R9 2.03407 -0.00023 -0.00007 -0.00172 -0.00179 2.03228 A1 2.03833 -0.00012 -0.00133 -0.00355 -0.00488 2.03345 A2 2.12149 0.00034 -0.00185 0.00253 0.00069 2.12218 A3 2.12326 -0.00022 0.00321 0.00105 0.00426 2.12752 A4 2.16472 0.00096 0.00246 0.02345 0.02592 2.19064 A5 2.09349 -0.00070 -0.00067 -0.01410 -0.01476 2.07873 A6 2.02485 -0.00026 -0.00177 -0.00969 -0.01144 2.01341 A7 2.03776 -0.00003 -0.00122 -0.00328 -0.00448 2.03328 A8 2.12167 0.00029 -0.00138 0.00080 -0.00055 2.12112 A9 2.12351 -0.00024 0.00269 0.00239 0.00510 2.12861 A10 2.16300 0.00092 0.00149 0.02814 0.02941 2.19241 A11 2.02597 -0.00011 -0.00195 -0.00938 -0.01154 2.01443 A12 2.09348 -0.00078 0.00040 -0.01732 -0.01714 2.07634 D1 -3.10415 -0.00074 -0.00080 -0.02969 -0.03048 -3.13463 D2 0.05446 -0.00083 -0.01135 -0.00444 -0.01580 0.03866 D3 0.05359 -0.00091 -0.00460 -0.03179 -0.03639 0.01720 D4 -3.07098 -0.00101 -0.01515 -0.00655 -0.02171 -3.09269 D5 0.82803 -0.00114 -0.12309 -0.08418 -0.20731 0.62072 D6 -2.35504 -0.00031 -0.12454 -0.04437 -0.16886 -2.52391 D7 -2.32998 -0.00106 -0.11292 -0.10858 -0.22155 -2.55153 D8 0.77014 -0.00022 -0.11437 -0.06877 -0.18310 0.58703 D9 -3.13755 0.00049 -0.00825 0.03166 0.02337 -3.11418 D10 0.04704 -0.00039 -0.00670 -0.00984 -0.01650 0.03054 D11 0.02893 -0.00025 -0.01674 0.03656 0.01978 0.04871 D12 -3.06967 -0.00113 -0.01519 -0.00494 -0.02009 -3.08976 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.328328 0.001800 NO RMS Displacement 0.110357 0.001200 NO Predicted change in Energy=-4.467868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481169 -0.639114 -0.174364 2 1 0 1.569425 -1.704972 -0.256516 3 1 0 0.495389 -0.229706 -0.288934 4 6 0 2.534346 0.127665 0.045050 5 6 0 1.548701 2.307565 0.747407 6 1 0 1.588110 3.378892 0.788692 7 1 0 0.697214 1.841499 1.206165 8 6 0 2.511561 1.602154 0.181462 9 1 0 3.507300 -0.325610 0.107583 10 1 0 3.366031 2.116242 -0.221226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072656 0.000000 3 H 1.073546 1.825106 0.000000 4 C 1.321089 2.092983 2.096808 0.000000 5 C 3.088226 4.136272 2.936190 2.493344 0.000000 6 H 4.133193 5.190230 3.921389 3.466820 1.072846 7 H 2.945147 3.934165 2.562411 2.767755 1.073641 8 C 2.492309 3.466487 2.764405 1.480961 1.320983 9 H 2.069538 2.406360 3.039412 1.075178 3.343515 10 H 3.338696 4.222643 3.707916 2.171875 2.068222 6 7 8 9 10 6 H 0.000000 7 H 1.825254 0.000000 8 C 2.092435 2.097417 0.000000 9 H 4.227355 3.714811 2.170997 0.000000 10 H 2.403170 3.038999 1.075436 2.467937 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 1.541239 -0.482420 -0.087148 2 1 0 2.593442 -0.415600 0.110326 3 1 0 1.184092 -1.419779 -0.469648 4 6 0 0.731862 0.540958 0.119932 5 6 0 -1.542233 -0.480792 0.084129 6 1 0 -2.591164 -0.414691 -0.131216 7 1 0 -1.193517 -1.413403 0.485802 8 6 0 -0.730492 0.542332 -0.114086 9 1 0 1.144477 1.473292 0.461266 10 1 0 -1.139582 1.469714 -0.473491 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1787277 5.5944692 4.5835543 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.3734040809 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.055041557 A.U. after 13 cycles Convg = 0.2794D-08 -V/T = 2.0022 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 0.000664771 0.002850609 0.001159504 2 1 0.000305395 -0.000119452 0.000050397 3 1 0.000056566 0.000175192 -0.000297168 4 6 -0.001094479 0.000806316 -0.000157674 5 6 0.000993577 -0.002690123 0.000191771 6 1 0.000260675 0.000000881 0.000043736 7 1 -0.000115900 -0.000166682 -0.000391457 8 6 -0.002289507 -0.000434094 -0.000787900 9 1 0.000578456 -0.000073952 0.000380462 10 1 0.000640447 -0.000348696 -0.000191669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850609 RMS 0.000959982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003719549 RMS 0.001221123 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.79D-04 DEPred=-4.47D-04 R= 4.01D-01 Trust test= 4.01D-01 RLast= 4.01D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.02684 0.02895 0.03156 0.03617 Eigenvalues --- 0.04080 0.05143 0.15014 0.15988 0.15990 Eigenvalues --- 0.16011 0.16227 0.17472 0.21655 0.23320 Eigenvalues --- 0.37046 0.37227 0.37230 0.37232 0.37262 Eigenvalues --- 0.37838 0.53949 0.58536 0.687841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70175889D-05 EMin= 4.01005573D-03 Quartic linear search produced a step of -0.34790. Iteration 1 RMS(Cart)= 0.02934514 RMS(Int)= 0.00043051 Iteration 2 RMS(Cart)= 0.00060755 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02703 0.00014 0.00031 0.00029 0.00061 2.02763 R2 2.02871 0.00005 0.00008 -0.00030 -0.00022 2.02849 R3 2.49650 -0.00266 -0.00110 -0.00256 -0.00365 2.49284 R4 2.79861 -0.00372 -0.00149 -0.00408 -0.00557 2.79304 R5 2.03179 0.00058 0.00093 0.00056 0.00149 2.03328 R6 2.02739 0.00001 0.00015 0.00011 0.00025 2.02764 R7 2.02889 0.00000 -0.00007 -0.00037 -0.00044 2.02845 R8 2.49630 -0.00242 -0.00102 -0.00236 -0.00339 2.49291 R9 2.03228 0.00041 0.00062 0.00031 0.00093 2.03321 A1 2.03345 0.00030 0.00170 0.00008 0.00177 2.03522 A2 2.12218 -0.00031 -0.00024 -0.00066 -0.00090 2.12128 A3 2.12752 0.00001 -0.00148 0.00055 -0.00094 2.12658 A4 2.19064 -0.00253 -0.00902 -0.00323 -0.01226 2.17838 A5 2.07873 0.00150 0.00514 0.00209 0.00721 2.08594 A6 2.01341 0.00104 0.00398 0.00136 0.00532 2.01874 A7 2.03328 0.00028 0.00156 0.00027 0.00183 2.03511 A8 2.12112 -0.00014 0.00019 0.00002 0.00021 2.12133 A9 2.12861 -0.00013 -0.00177 -0.00017 -0.00195 2.12666 A10 2.19241 -0.00259 -0.01023 -0.00405 -0.01425 2.17816 A11 2.01443 0.00067 0.00402 0.00050 0.00455 2.01898 A12 2.07634 0.00191 0.00596 0.00355 0.00954 2.08589 D1 -3.13463 0.00020 0.01060 -0.00081 0.00979 -3.12484 D2 0.03866 -0.00017 0.00550 -0.00963 -0.00414 0.03452 D3 0.01720 0.00046 0.01266 0.00325 0.01591 0.03312 D4 -3.09269 0.00009 0.00755 -0.00557 0.00198 -3.09070 D5 0.62072 0.00008 0.07212 -0.02375 0.04837 0.66909 D6 -2.52391 -0.00035 0.05875 -0.02710 0.03165 -2.49226 D7 -2.55153 0.00044 0.07708 -0.01521 0.06187 -2.48966 D8 0.58703 0.00002 0.06370 -0.01856 0.04514 0.63218 D9 -3.11418 -0.00036 -0.00813 -0.00447 -0.01260 -3.12678 D10 0.03054 0.00008 0.00574 -0.00101 0.00473 0.03527 D11 0.04871 -0.00055 -0.00688 -0.01190 -0.01878 0.02992 D12 -3.08976 -0.00012 0.00699 -0.00844 -0.00145 -3.09121 Item Value Threshold Converged? Maximum Force 0.003720 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.072731 0.001800 NO RMS Displacement 0.029307 0.001200 NO Predicted change in Energy=-9.233157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480805 -0.626985 -0.177997 2 1 0 1.558641 -1.695491 -0.237294 3 1 0 0.504243 -0.207042 -0.327090 4 6 0 2.536877 0.130298 0.048733 5 6 0 1.552857 2.294853 0.753482 6 1 0 1.579419 3.366669 0.795779 7 1 0 0.716586 1.815728 1.226028 8 6 0 2.509599 1.603521 0.164444 9 1 0 3.505986 -0.326928 0.146071 10 1 0 3.354233 2.119992 -0.256836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072977 0.000000 3 H 1.073431 1.826280 0.000000 4 C 1.319156 2.090995 2.094432 0.000000 5 C 3.067570 4.111510 2.920052 2.479973 0.000000 6 H 4.111841 5.166540 3.897210 3.456719 1.072979 7 H 2.919275 3.896027 2.559074 2.745935 1.073410 8 C 2.480088 3.456760 2.746124 1.478012 1.319190 9 H 2.072778 2.410826 3.041170 1.075965 3.325267 10 H 3.325933 4.216923 3.680009 2.172631 2.072746 6 7 8 9 10 6 H 0.000000 7 H 1.826201 0.000000 8 C 2.091055 2.094490 0.000000 9 H 4.216211 3.679407 2.172500 0.000000 10 H 2.410844 3.041159 1.075930 2.484508 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 -1.531040 -0.480922 0.092699 2 1 0 -2.580131 -0.428075 -0.126148 3 1 0 -1.173246 -1.401825 0.512431 4 6 0 -0.727863 0.542162 -0.127249 5 6 0 1.530903 -0.481103 -0.093007 6 1 0 2.580342 -0.428139 0.124148 7 1 0 1.172387 -1.402612 -0.510735 8 6 0 0.727977 0.542038 0.127797 9 1 0 -1.134635 1.463684 -0.505449 10 1 0 1.135423 1.463912 0.504311 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0556770 5.6512000 4.6360715 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.6131635113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.055138806 A.U. after 12 cycles Convg = 0.9849D-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 -0.000070083 -0.000184259 -0.000017022 2 1 -0.000048498 -0.000018259 0.000020556 3 1 0.000004442 0.000062002 -0.000029860 4 6 0.000123850 0.000784879 0.000070636 5 6 -0.000125964 0.000189285 -0.000121192 6 1 -0.000049976 0.000016703 -0.000021489 7 1 0.000053302 -0.000081828 0.000095616 8 6 0.000194511 -0.000771481 0.000030621 9 1 -0.000055073 -0.000013379 -0.000070811 10 1 -0.000026512 0.000016337 0.000042946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784879 RMS 0.000217307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000627704 RMS 0.000128951 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -9.72D-05 DEPred=-9.23D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0843D+00 3.1076D-01 Trust test= 1.05D+00 RLast= 1.04D-01 DXMaxT set to 6.45D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.02687 0.02876 0.03277 0.03642 Eigenvalues --- 0.04049 0.05205 0.15009 0.15984 0.15990 Eigenvalues --- 0.16011 0.16181 0.17617 0.21742 0.23848 Eigenvalues --- 0.37116 0.37226 0.37230 0.37232 0.37264 Eigenvalues --- 0.37890 0.53923 0.54686 0.704571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14743073D-06 EMin= 4.05377879D-03 Quartic linear search produced a step of -0.00487. Iteration 1 RMS(Cart)= 0.00161191 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 0.00001 0.00000 0.00003 0.00003 2.02766 R2 2.02849 0.00002 0.00000 0.00005 0.00005 2.02854 R3 2.49284 0.00018 0.00002 0.00017 0.00019 2.49303 R4 2.79304 -0.00063 0.00003 -0.00118 -0.00115 2.79189 R5 2.03328 -0.00005 -0.00001 -0.00010 -0.00010 2.03318 R6 2.02764 0.00001 0.00000 0.00002 0.00002 2.02766 R7 2.02845 0.00004 0.00000 0.00008 0.00008 2.02853 R8 2.49291 0.00013 0.00002 0.00013 0.00014 2.49305 R9 2.03321 -0.00003 0.00000 -0.00006 -0.00006 2.03315 A1 2.03522 0.00001 -0.00001 0.00002 0.00001 2.03523 A2 2.12128 0.00010 0.00000 0.00049 0.00049 2.12177 A3 2.12658 -0.00011 0.00000 -0.00052 -0.00052 2.12606 A4 2.17838 -0.00009 0.00006 -0.00030 -0.00024 2.17814 A5 2.08594 0.00000 -0.00004 -0.00011 -0.00015 2.08579 A6 2.01874 0.00009 -0.00003 0.00042 0.00039 2.01913 A7 2.03511 0.00002 -0.00001 0.00013 0.00012 2.03523 A8 2.12133 0.00009 0.00000 0.00048 0.00048 2.12181 A9 2.12666 -0.00012 0.00001 -0.00063 -0.00062 2.12604 A10 2.17816 -0.00007 0.00007 -0.00021 -0.00014 2.17801 A11 2.01898 0.00007 -0.00002 0.00024 0.00022 2.01919 A12 2.08589 0.00000 -0.00005 -0.00001 -0.00005 2.08583 D1 -3.12484 0.00002 -0.00005 0.00041 0.00036 -3.12448 D2 0.03452 0.00003 0.00002 0.00025 0.00027 0.03479 D3 0.03312 0.00002 -0.00008 0.00146 0.00138 0.03450 D4 -3.09070 0.00004 -0.00001 0.00130 0.00129 -3.08942 D5 0.66909 -0.00003 -0.00024 -0.00313 -0.00336 0.66573 D6 -2.49226 0.00002 -0.00015 -0.00190 -0.00205 -2.49431 D7 -2.48966 -0.00005 -0.00030 -0.00297 -0.00327 -2.49293 D8 0.63218 0.00001 -0.00022 -0.00175 -0.00197 0.63021 D9 -3.12678 0.00007 0.00006 0.00218 0.00225 -3.12453 D10 0.03527 0.00001 -0.00002 0.00091 0.00089 0.03616 D11 0.02992 0.00013 0.00009 0.00352 0.00361 0.03354 D12 -3.09121 0.00007 0.00001 0.00225 0.00226 -3.08895 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.003350 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-1.077352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480720 -0.626317 -0.177243 2 1 0 1.557605 -1.694879 -0.237044 3 1 0 0.504482 -0.205423 -0.325962 4 6 0 2.537385 0.130592 0.048548 5 6 0 1.552450 2.294279 0.752666 6 1 0 1.577646 3.366168 0.794241 7 1 0 0.717009 1.814254 1.225863 8 6 0 2.510328 1.603144 0.165073 9 1 0 3.506367 -0.327091 0.144380 10 1 0 3.355254 2.119887 -0.255201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072992 0.000000 3 H 1.073457 1.826323 0.000000 4 C 1.319255 2.091382 2.094245 0.000000 5 C 3.065902 4.110101 2.917222 2.479399 0.000000 6 H 4.110123 5.165089 3.893944 3.456314 1.072991 7 H 2.916907 3.893676 2.555860 2.744915 1.073453 8 C 2.479469 3.456346 2.745076 1.477402 1.319266 9 H 2.072732 2.411223 3.040943 1.075910 3.325565 10 H 3.325897 4.217145 3.679535 2.172203 2.072755 6 7 8 9 10 6 H 0.000000 7 H 1.826317 0.000000 8 C 2.091412 2.094239 0.000000 9 H 4.216924 3.679060 2.172171 0.000000 10 H 2.411314 3.040938 1.075897 2.483990 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 1.530182 -0.481329 -0.092464 2 1 0 2.579511 -0.429348 0.125522 3 1 0 1.171234 -1.402007 -0.511773 4 6 0 0.727691 0.542577 0.126761 5 6 0 -1.530129 -0.481387 0.092615 6 1 0 -2.579485 -0.429620 -0.125288 7 1 0 -1.170877 -1.402167 0.511429 8 6 0 -0.727753 0.542537 -0.127010 9 1 0 1.135407 1.464272 0.503362 10 1 0 -1.135741 1.464483 -0.502666 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0402989 5.6568502 4.6384336 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 105.6279192259 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 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=1517736. SCF Done: E(RHF) = -154.055140058 A.U. after 14 cycles Convg = 0.3184D-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 -0.000049926 -0.000096249 -0.000105468 2 1 -0.000010659 0.000009824 0.000021869 3 1 -0.000007856 0.000015712 0.000022515 4 6 0.000087761 0.000366399 0.000144268 5 6 -0.000057454 0.000100372 0.000018123 6 1 0.000003066 -0.000010869 0.000010957 7 1 -0.000009630 -0.000017514 -0.000006401 8 6 0.000092089 -0.000374666 -0.000058834 9 1 -0.000018249 -0.000027636 -0.000033565 10 1 -0.000029141 0.000034627 -0.000013464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374666 RMS 0.000109287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271064 RMS 0.000056717 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -1.25D-06 DEPred=-1.08D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 7.79D-03 DXNew= 1.0843D+00 2.3381D-02 Trust test= 1.16D+00 RLast= 7.79D-03 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00413 0.02658 0.02826 0.03561 0.03969 Eigenvalues --- 0.04033 0.05227 0.14780 0.15723 0.15989 Eigenvalues --- 0.16004 0.16103 0.16708 0.21773 0.23891 Eigenvalues --- 0.37109 0.37222 0.37230 0.37231 0.37310 Eigenvalues --- 0.37877 0.42436 0.54015 0.696731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.89227602D-07. DIIS coeffs: 1.19343 -0.19343 Iteration 1 RMS(Cart)= 0.00041174 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02766 -0.00001 0.00001 -0.00004 -0.00003 2.02763 R2 2.02854 0.00001 0.00001 0.00002 0.00003 2.02857 R3 2.49303 0.00011 0.00004 0.00014 0.00018 2.49321 R4 2.79189 -0.00027 -0.00022 -0.00049 -0.00072 2.79117 R5 2.03318 -0.00001 -0.00002 -0.00001 -0.00003 2.03315 R6 2.02766 -0.00001 0.00000 -0.00004 -0.00003 2.02763 R7 2.02853 0.00001 0.00002 0.00003 0.00004 2.02858 R8 2.49305 0.00009 0.00003 0.00014 0.00017 2.49322 R9 2.03315 0.00000 -0.00001 0.00001 0.00000 2.03315 A1 2.03523 0.00001 0.00000 0.00008 0.00008 2.03532 A2 2.12177 0.00002 0.00010 0.00008 0.00018 2.12195 A3 2.12606 -0.00002 -0.00010 -0.00015 -0.00025 2.12581 A4 2.17814 -0.00003 -0.00005 -0.00011 -0.00016 2.17798 A5 2.08579 -0.00002 -0.00003 -0.00024 -0.00027 2.08553 A6 2.01913 0.00005 0.00008 0.00034 0.00042 2.01955 A7 2.03523 0.00001 0.00002 0.00008 0.00011 2.03534 A8 2.12181 0.00001 0.00009 0.00005 0.00014 2.12195 A9 2.12604 -0.00002 -0.00012 -0.00013 -0.00025 2.12579 A10 2.17801 -0.00001 -0.00003 0.00000 -0.00002 2.17799 A11 2.01919 0.00004 0.00004 0.00028 0.00032 2.01951 A12 2.08583 -0.00004 -0.00001 -0.00028 -0.00029 2.08555 D1 -3.12448 0.00001 0.00007 0.00008 0.00015 -3.12433 D2 0.03479 0.00003 0.00005 0.00078 0.00083 0.03562 D3 0.03450 -0.00003 0.00027 -0.00103 -0.00076 0.03374 D4 -3.08942 -0.00001 0.00025 -0.00032 -0.00007 -3.08949 D5 0.66573 0.00000 -0.00065 0.00085 0.00019 0.66592 D6 -2.49431 0.00002 -0.00040 0.00123 0.00083 -2.49348 D7 -2.49293 -0.00002 -0.00063 0.00016 -0.00047 -2.49341 D8 0.63021 -0.00001 -0.00038 0.00054 0.00016 0.63037 D9 -3.12453 0.00000 0.00043 -0.00002 0.00042 -3.12412 D10 0.03616 -0.00002 0.00017 -0.00042 -0.00024 0.03592 D11 0.03354 0.00000 0.00070 -0.00050 0.00020 0.03374 D12 -3.08895 -0.00002 0.00044 -0.00090 -0.00046 -3.08941 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.970025D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.073 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3193 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.4774 -DE/DX = -0.0003 ! ! R5 R(4,9) 1.0759 -DE/DX = 0.0 ! ! R6 R(5,6) 1.073 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0735 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3193 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6101 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5685 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8144 -DE/DX = 0.0 ! ! A4 A(1,4,8) 124.7981 -DE/DX = 0.0 ! ! A5 A(1,4,9) 119.5072 -DE/DX = 0.0 ! ! A6 A(8,4,9) 115.6876 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 116.61 -DE/DX = 0.0 ! ! A8 A(6,5,8) 121.5706 -DE/DX = 0.0 ! ! A9 A(7,5,8) 121.8132 -DE/DX = 0.0 ! ! A10 A(4,8,5) 124.791 -DE/DX = 0.0 ! ! A11 A(4,8,10) 115.6913 -DE/DX = 0.0 ! ! A12 A(5,8,10) 119.5094 -DE/DX = 0.0 ! ! D1 D(2,1,4,8) -179.0194 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 1.9933 -DE/DX = 0.0 ! ! D3 D(3,1,4,8) 1.9768 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) -177.0105 -DE/DX = 0.0 ! ! D5 D(1,4,8,5) 38.1434 -DE/DX = 0.0 ! ! D6 D(1,4,8,10) -142.9135 -DE/DX = 0.0 ! ! D7 D(9,4,8,5) -142.8346 -DE/DX = 0.0 ! ! D8 D(9,4,8,10) 36.1085 -DE/DX = 0.0 ! ! D9 D(6,5,8,4) -179.0226 -DE/DX = 0.0 ! ! D10 D(6,5,8,10) 2.0719 -DE/DX = 0.0 ! ! D11 D(7,5,8,4) 1.9216 -DE/DX = 0.0 ! ! D12 D(7,5,8,10) -176.9839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480720 -0.626317 -0.177243 2 1 0 1.557605 -1.694879 -0.237044 3 1 0 0.504482 -0.205423 -0.325962 4 6 0 2.537385 0.130592 0.048548 5 6 0 1.552450 2.294279 0.752666 6 1 0 1.577646 3.366168 0.794241 7 1 0 0.717009 1.814254 1.225863 8 6 0 2.510328 1.603144 0.165073 9 1 0 3.506367 -0.327091 0.144380 10 1 0 3.355254 2.119887 -0.255201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072992 0.000000 3 H 1.073457 1.826323 0.000000 4 C 1.319255 2.091382 2.094245 0.000000 5 C 3.065902 4.110101 2.917222 2.479399 0.000000 6 H 4.110123 5.165089 3.893944 3.456314 1.072991 7 H 2.916907 3.893676 2.555860 2.744915 1.073453 8 C 2.479469 3.456346 2.745076 1.477402 1.319266 9 H 2.072732 2.411223 3.040943 1.075910 3.325565 10 H 3.325897 4.217145 3.679535 2.172203 2.072755 6 7 8 9 10 6 H 0.000000 7 H 1.826317 0.000000 8 C 2.091412 2.094239 0.000000 9 H 4.216924 3.679060 2.172171 0.000000 10 H 2.411314 3.040938 1.075897 2.483990 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 1.530182 -0.481329 -0.092464 2 1 0 2.579511 -0.429348 0.125522 3 1 0 1.171234 -1.402007 -0.511773 4 6 0 0.727691 0.542577 0.126761 5 6 0 -1.530129 -0.481387 0.092615 6 1 0 -2.579485 -0.429620 -0.125288 7 1 0 -1.170877 -1.402167 0.511429 8 6 0 -0.727753 0.542537 -0.127010 9 1 0 1.135407 1.464272 0.503362 10 1 0 -1.135741 1.464483 -0.502666 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0402989 5.6568502 4.6384336 ********************************************************************** 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 -- -11.17754 -11.17721 -11.16475 -11.16474 -1.09221 Alpha occ. eigenvalues -- -0.99942 -0.83676 -0.72885 -0.67333 -0.61043 Alpha occ. eigenvalues -- -0.59699 -0.52538 -0.48604 -0.42505 -0.33424 Alpha virt. eigenvalues -- 0.13841 0.24788 0.28830 0.30832 0.32971 Alpha virt. eigenvalues -- 0.35287 0.37523 0.40651 0.53435 0.56671 Alpha virt. eigenvalues -- 0.63075 0.85966 0.91170 0.96329 0.96960 Alpha virt. eigenvalues -- 1.03344 1.09703 1.10502 1.12011 1.12966 Alpha virt. eigenvalues -- 1.13616 1.30471 1.32845 1.36676 1.40201 Alpha virt. eigenvalues -- 1.40510 1.44326 1.61966 1.63289 1.71994 Alpha virt. eigenvalues -- 1.78392 2.03601 2.08948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197820 0.393835 0.398366 0.543479 0.000891 -0.000018 2 H 0.393835 0.462390 -0.020515 -0.050910 -0.000018 0.000001 3 H 0.398366 -0.020515 0.456144 -0.053906 0.001897 -0.000023 4 C 0.543479 -0.050910 -0.053906 5.221485 -0.090923 0.002749 5 C 0.000891 -0.000018 0.001897 -0.090923 5.197827 0.393821 6 H -0.000018 0.000001 -0.000023 0.002749 0.393821 0.462401 7 H 0.001899 -0.000023 0.001199 -0.001272 0.398367 -0.020516 8 C -0.090904 0.002748 -0.001269 0.322598 0.543475 -0.050906 9 H -0.038842 -0.001961 0.002201 0.397562 0.001652 -0.000040 10 H 0.001652 -0.000039 0.000094 -0.037922 -0.038840 -0.001960 7 8 9 10 1 C 0.001899 -0.090904 -0.038842 0.001652 2 H -0.000023 0.002748 -0.001961 -0.000039 3 H 0.001199 -0.001269 0.002201 0.000094 4 C -0.001272 0.322598 0.397562 -0.037922 5 C 0.398367 0.543475 0.001652 -0.038840 6 H -0.020516 -0.050906 -0.000040 -0.001960 7 H 0.456137 -0.053903 0.000094 0.002201 8 C -0.053903 5.221505 -0.037932 0.397567 9 H 0.000094 -0.037932 0.446397 0.000054 10 H 0.002201 0.397567 0.000054 0.446376 Mulliken atomic charges: 1 1 C -0.408177 2 H 0.214493 3 H 0.215811 4 C -0.252941 5 C -0.408149 6 H 0.214490 7 H 0.215818 8 C -0.252978 9 H 0.230815 10 H 0.230818 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022127 4 C -0.022126 5 C 0.022159 8 C -0.022160 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 303.2557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0661 Z= 0.0003 Tot= 0.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2705 YY= -23.1852 ZZ= -28.3790 XY= -0.0005 XZ= 0.8895 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6744 YY= 1.7597 ZZ= -3.4341 XY= -0.0005 XZ= 0.8895 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.6133 ZZZ= 0.0009 XYY= -0.0020 XXY= -1.1891 XXZ= 0.0008 XZZ= 0.0015 YZZ= 0.0120 YYZ= 0.0010 XYZ= 2.4125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5779 YYYY= -86.5238 ZZZZ= -36.3355 XXXY= -0.0004 XXXZ= 6.9492 YYYX= -0.0034 YYYZ= 0.0037 ZZZX= 0.7523 ZZZY= 0.0028 XXYY= -61.4143 XXZZ= -58.9931 YYZZ= -21.0231 XXYZ= 0.0028 YYXZ= 0.5809 ZZXY= 0.0005 N-N= 1.056279192259D+02 E-N=-5.691150439548D+02 KE= 1.537348230075D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C4H6|JDP07|14-Dec-2009|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.4807203667,-0. 6263167276,-0.1772429146|H,1.5576051376,-1.6948788256,-0.23704369|H,0. 5044820427,-0.2054225724,-0.3259623003|C,2.537385379,0.1305923442,0.04 85481572|C,1.5524498323,2.2942787948,0.7526661337|H,1.57764593,3.36616 81159,0.7942409639|H,0.7170088215,1.8142537768,1.2258631225|C,2.510327 8157,1.6031435913,0.1650728324|H,3.5063666474,-0.3270913758,0.14437952 3|H,3.3552539871,2.1198874984,-0.2552013277||Version=IA32W-G09RevA.02| State=1-A|HF=-154.0551401|RMSD=3.184e-009|RMSF=1.093e-004|Dipole=0.025 621,0.000863,-0.0044508|Quadrupole=1.1820517,1.3313386,-2.5133903,0.05 55751,-0.6947048,0.313507|PG=C01 [X(C4H6)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:35:03 2009.