Entering Link 1 = C:\G09W\l1.exe PID= 5684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3210\3rd year labs\Computational Labs\Mini Project\OPT_1 .chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.72131 -0.67213 0. C 0.81441 -0.67213 0. C 1.20164 0.77569 0. C 0.12583 1.58125 -0.00029 C -1.15408 0.80136 -0.00113 H 2.25143 1.07218 0.00028 H 0.11447 2.67204 -0.00001 H -1.7657 1.04361 -0.90564 H -1.76745 1.04444 0.90198 H -1.11551 -1.19939 -0.9019 F -1.19767 -1.30773 1.0916 F 1.30369 -1.29878 -1.09107 H 1.20261 -1.16902 0.86447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 estimate D2E/DX2 ! ! R2 R(1,5) 1.5357 estimate D2E/DX2 ! ! R3 R(1,10) 1.1166 estimate D2E/DX2 ! ! R4 R(1,11) 1.35 estimate D2E/DX2 ! ! R5 R(2,3) 1.4987 estimate D2E/DX2 ! ! R6 R(2,12) 1.35 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.344 estimate D2E/DX2 ! ! R9 R(3,6) 1.0909 estimate D2E/DX2 ! ! R10 R(4,5) 1.4988 estimate D2E/DX2 ! ! R11 R(4,7) 1.0909 estimate D2E/DX2 ! ! R12 R(5,8) 1.1184 estimate D2E/DX2 ! ! R13 R(5,9) 1.1184 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.3677 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.673 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.6623 estimate D2E/DX2 ! ! A4 A(5,1,10) 110.6696 estimate D2E/DX2 ! ! A5 A(5,1,11) 110.6643 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.8319 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.9736 estimate D2E/DX2 ! ! A8 A(1,2,12) 111.2493 estimate D2E/DX2 ! ! A9 A(1,2,13) 111.2725 estimate D2E/DX2 ! ! A10 A(3,2,12) 110.7798 estimate D2E/DX2 ! ! A11 A(3,2,13) 110.7856 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.8129 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8518 estimate D2E/DX2 ! ! A14 A(2,3,6) 120.7447 estimate D2E/DX2 ! ! A15 A(4,3,6) 127.4035 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.8196 estimate D2E/DX2 ! ! A17 A(3,4,7) 127.4219 estimate D2E/DX2 ! ! A18 A(5,4,7) 120.7585 estimate D2E/DX2 ! ! A19 A(1,5,4) 104.9874 estimate D2E/DX2 ! ! A20 A(1,5,8) 111.2546 estimate D2E/DX2 ! ! A21 A(1,5,9) 111.2522 estimate D2E/DX2 ! ! A22 A(4,5,8) 110.7776 estimate D2E/DX2 ! ! A23 A(4,5,9) 110.78 estimate D2E/DX2 ! ! A24 A(8,5,9) 107.8215 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0439 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -119.8266 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 119.9337 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 120.3109 estimate D2E/DX2 ! ! D5 D(10,1,2,12) 0.4404 estimate D2E/DX2 ! ! D6 D(10,1,2,13) -119.7994 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -120.2106 estimate D2E/DX2 ! ! D8 D(11,1,2,12) 119.9189 estimate D2E/DX2 ! ! D9 D(11,1,2,13) -0.3209 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -0.057 estimate D2E/DX2 ! ! D11 D(2,1,5,8) 119.822 estimate D2E/DX2 ! ! D12 D(2,1,5,9) -119.9374 estimate D2E/DX2 ! ! D13 D(10,1,5,4) -120.3261 estimate D2E/DX2 ! ! D14 D(10,1,5,8) -0.4471 estimate D2E/DX2 ! ! D15 D(10,1,5,9) 119.7934 estimate D2E/DX2 ! ! D16 D(11,1,5,4) 120.1962 estimate D2E/DX2 ! ! D17 D(11,1,5,8) -119.9248 estimate D2E/DX2 ! ! D18 D(11,1,5,9) 0.3158 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0132 estimate D2E/DX2 ! ! D20 D(1,2,3,6) 179.9828 estimate D2E/DX2 ! ! D21 D(12,2,3,4) 120.1694 estimate D2E/DX2 ! ! D22 D(12,2,3,6) -59.8346 estimate D2E/DX2 ! ! D23 D(13,2,3,4) -120.2265 estimate D2E/DX2 ! ! D24 D(13,2,3,6) 59.7695 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0248 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 179.9769 estimate D2E/DX2 ! ! D27 D(6,3,4,5) 179.9795 estimate D2E/DX2 ! ! D28 D(6,3,4,7) -0.0188 estimate D2E/DX2 ! ! D29 D(3,4,5,1) 0.0519 estimate D2E/DX2 ! ! D30 D(3,4,5,8) -120.144 estimate D2E/DX2 ! ! D31 D(3,4,5,9) 120.2461 estimate D2E/DX2 ! ! D32 D(7,4,5,1) -179.9497 estimate D2E/DX2 ! ! D33 D(7,4,5,8) 59.8544 estimate D2E/DX2 ! ! D34 D(7,4,5,9) -59.7555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721311 -0.672131 0.000000 2 6 0 0.814414 -0.672131 0.000000 3 6 0 1.201642 0.775689 0.000000 4 6 0 0.125826 1.581246 -0.000288 5 6 0 -1.154081 0.801365 -0.001130 6 1 0 2.251429 1.072177 0.000282 7 1 0 0.114469 2.672042 -0.000006 8 1 0 -1.765698 1.043610 -0.905636 9 1 0 -1.767446 1.044439 0.901980 10 1 0 -1.115513 -1.199390 -0.901902 11 9 0 -1.197671 -1.307730 1.091602 12 9 0 1.303690 -1.298775 -1.091066 13 1 0 1.202613 -1.169016 0.864469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535725 0.000000 3 C 2.407059 1.498709 0.000000 4 C 2.407353 2.356239 1.343987 0.000000 5 C 1.535735 2.458895 2.355863 1.498792 0.000000 6 H 3.446708 2.260005 1.090852 2.185713 3.416261 7 H 3.447031 3.416638 2.185887 1.090855 2.260233 8 H 2.203336 3.228145 3.114011 2.164849 1.118432 9 H 2.203311 3.228960 3.114687 2.164885 1.118441 10 H 1.116613 2.194549 3.175464 3.175810 2.194515 11 F 1.350000 2.375724 3.359900 3.360067 2.375762 12 F 2.384060 1.350000 2.346112 3.297224 3.411626 13 H 2.166953 1.070000 2.128188 3.077534 3.191500 6 7 8 9 10 6 H 0.000000 7 H 2.669488 0.000000 8 H 4.118108 2.647071 0.000000 9 H 4.118882 2.646559 1.807617 0.000000 10 H 4.160559 4.161040 2.335338 2.951910 0.000000 11 F 4.330268 4.330347 3.136944 2.427612 1.998136 12 F 2.776808 4.286263 3.865527 4.346811 2.428622 13 H 2.621026 4.084740 4.103640 3.704328 2.914567 11 12 13 11 F 0.000000 12 F 3.319779 0.000000 13 H 2.414994 1.962440 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595668 -0.605233 0.304448 2 6 0 -0.792785 -0.382838 -0.312959 3 6 0 -0.908605 1.101927 -0.480853 4 6 0 0.194276 1.741066 -0.054877 5 6 0 1.224916 0.786203 0.467036 6 1 0 -1.809634 1.546501 -0.905659 7 1 0 0.381158 2.815783 -0.059774 8 1 0 1.459351 1.002417 1.539035 9 1 0 2.175969 0.871601 -0.115301 10 1 0 0.510052 -1.117059 1.293149 11 9 0 1.355222 -1.380756 -0.498135 12 9 0 -1.768050 -0.851046 0.494592 13 1 0 -0.882265 -0.879771 -1.256331 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3423555 2.9781225 1.8409604 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.2659802725 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=5098935. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.634909190 A.U. after 14 cycles Convg = 0.2843D-08 -V/T = 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.53463 -24.53041 -10.20175 -10.19543 -10.14390 Alpha occ. eigenvalues -- -10.13699 -10.13195 -1.19734 -1.18856 -0.86195 Alpha occ. eigenvalues -- -0.72543 -0.71597 -0.59543 -0.56811 -0.53113 Alpha occ. eigenvalues -- -0.51877 -0.47022 -0.45108 -0.44696 -0.42921 Alpha occ. eigenvalues -- -0.41381 -0.38530 -0.36742 -0.31683 -0.31531 Alpha occ. eigenvalues -- -0.29747 -0.26473 Alpha virt. eigenvalues -- 0.00415 0.09675 0.11749 0.15264 0.16562 Alpha virt. eigenvalues -- 0.17770 0.18612 0.19321 0.20621 0.25148 Alpha virt. eigenvalues -- 0.30080 0.30942 0.37473 0.43697 0.67821 Alpha virt. eigenvalues -- 0.68674 0.71652 0.72580 0.74104 0.76245 Alpha virt. eigenvalues -- 0.78596 0.80672 0.83738 0.88169 0.91427 Alpha virt. eigenvalues -- 0.93264 0.97220 1.00272 1.01742 1.02147 Alpha virt. eigenvalues -- 1.03716 1.06006 1.09930 1.22629 1.35439 Alpha virt. eigenvalues -- 1.38298 1.70132 1.82422 1.97258 2.00679 Alpha virt. eigenvalues -- 2.03353 2.06582 2.08220 2.09359 2.14662 Alpha virt. eigenvalues -- 2.40962 3.73328 3.78728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359713 0.101464 -0.079039 -0.063314 0.141026 0.003445 2 C 0.101464 5.392276 0.152933 -0.062582 -0.101360 -0.034998 3 C -0.079039 0.152933 5.509856 0.446855 -0.090995 0.384999 4 C -0.063314 -0.062582 0.446855 5.300275 0.252591 -0.034649 5 C 0.141026 -0.101360 -0.090995 0.252591 5.680220 0.004041 6 H 0.003445 -0.034998 0.384999 -0.034649 0.004041 0.485134 7 H 0.002813 0.003637 -0.030483 0.379645 -0.033373 -0.001472 8 H -0.027237 0.004827 0.000624 -0.040760 0.343438 -0.000078 9 H -0.033119 0.002402 0.001542 -0.038455 0.346421 -0.000079 10 H 0.325581 -0.059911 0.005141 0.004037 -0.054278 -0.000115 11 F 0.253547 -0.035684 0.002433 0.001121 -0.042903 -0.000014 12 F -0.036741 0.258092 -0.046661 0.001582 0.002358 -0.000403 13 H -0.065578 0.322001 -0.067207 0.005219 0.006859 -0.002900 7 8 9 10 11 12 1 C 0.002813 -0.027237 -0.033119 0.325581 0.253547 -0.036741 2 C 0.003637 0.004827 0.002402 -0.059911 -0.035684 0.258092 3 C -0.030483 0.000624 0.001542 0.005141 0.002433 -0.046661 4 C 0.379645 -0.040760 -0.038455 0.004037 0.001121 0.001582 5 C -0.033373 0.343438 0.346421 -0.054278 -0.042903 0.002358 6 H -0.001472 -0.000078 -0.000079 -0.000115 -0.000014 -0.000403 7 H 0.486420 -0.000436 -0.000687 -0.000119 -0.000014 -0.000014 8 H -0.000436 0.536008 -0.023816 -0.002227 0.001273 0.000006 9 H -0.000687 -0.023816 0.517331 0.002467 0.001705 -0.000017 10 H -0.000119 -0.002227 0.002467 0.610116 -0.035619 0.002851 11 F -0.000014 0.001273 0.001705 -0.035619 9.159380 0.000099 12 F -0.000014 0.000006 -0.000017 0.002851 0.000099 9.161807 13 H -0.000139 -0.000169 0.000042 0.003695 0.003100 -0.039362 13 1 C -0.065578 2 C 0.322001 3 C -0.067207 4 C 0.005219 5 C 0.006859 6 H -0.002900 7 H -0.000139 8 H -0.000169 9 H 0.000042 10 H 0.003695 11 F 0.003100 12 F -0.039362 13 H 0.623645 Mulliken atomic charges: 1 1 C 0.117438 2 C 0.056903 3 C -0.189999 4 C -0.151567 5 C -0.454048 6 H 0.197089 7 H 0.194222 8 H 0.208546 9 H 0.224262 10 H 0.198381 11 F -0.308423 12 F -0.303596 13 H 0.210793 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315819 2 C 0.267695 3 C 0.007090 4 C 0.042655 5 C -0.021240 11 F -0.308423 12 F -0.303596 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 664.0935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5589 Y= 1.7575 Z= 0.0305 Tot= 1.8445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8267 YY= -39.3108 ZZ= -39.4428 XY= 0.9328 XZ= 3.6619 YZ= -0.5087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6333 YY= 0.8826 ZZ= 0.7507 XY= 0.9328 XZ= 3.6619 YZ= -0.5087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4582 YYY= -9.7817 ZZZ= 2.0505 XYY= -1.6978 XXY= 1.5261 XXZ= -3.2072 XZZ= -0.9307 YZZ= -8.1019 YYZ= 0.4453 XYZ= -0.9175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.1113 YYYY= -312.0899 ZZZZ= -93.2812 XXXY= -6.2354 XXXZ= -5.8353 YYYX= 3.3167 YYYZ= -0.6912 ZZZX= -9.7179 ZZZY= 4.6132 XXYY= -112.3952 XXZZ= -68.3749 YYZZ= -73.1115 XXYZ= -2.0030 YYXZ= 1.5377 ZZXY= -0.6356 N-N= 3.102659802725D+02 E-N=-1.541723901525D+03 KE= 3.889633343527D+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 -0.002563394 0.009177595 -0.037398169 2 6 -0.008918591 0.025676891 0.019653060 3 6 -0.000902735 0.019249283 0.002095752 4 6 0.015446724 0.003210736 -0.000473332 5 6 -0.025010517 0.017439721 -0.006002521 6 1 -0.007114676 0.000295870 -0.000177058 7 1 0.003496618 -0.005738561 -0.000239754 8 1 0.005454246 -0.001238436 0.011247390 9 1 0.006359398 -0.008478332 -0.010423638 10 1 0.012593235 0.008032851 0.004728692 11 9 -0.020208089 -0.028029425 0.049785343 12 9 0.023036610 -0.031255604 -0.052896769 13 1 -0.001668828 -0.008342590 0.020101003 ------------------------------------------------------------------- Cartesian Forces: Max 0.052896769 RMS 0.018522317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065609575 RMS 0.011870755 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00383 0.01049 0.01367 0.01886 0.03615 Eigenvalues --- 0.04145 0.05326 0.05409 0.05930 0.06531 Eigenvalues --- 0.07644 0.08393 0.08839 0.09492 0.12565 Eigenvalues --- 0.15129 0.16000 0.16000 0.22026 0.22762 Eigenvalues --- 0.28102 0.28290 0.31243 0.31722 0.31723 Eigenvalues --- 0.31910 0.32298 0.34714 0.34714 0.37230 Eigenvalues --- 0.53643 0.55021 0.55021 RFO step: Lambda=-2.23346237D-02 EMin= 3.83314912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03329158 RMS(Int)= 0.00073353 Iteration 2 RMS(Cart)= 0.00067636 RMS(Int)= 0.00031628 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00031628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90210 0.01155 0.00000 0.03992 0.04004 2.94214 R2 2.90212 0.01131 0.00000 0.03845 0.03850 2.94062 R3 2.11009 -0.01206 0.00000 -0.03531 -0.03531 2.07478 R4 2.55113 0.06058 0.00000 0.10581 0.10581 2.65694 R5 2.83215 0.01267 0.00000 0.03593 0.03595 2.86810 R6 2.55113 0.06561 0.00000 0.11459 0.11459 2.66572 R7 2.02201 0.01951 0.00000 0.04943 0.04943 2.07144 R8 2.53977 -0.00941 0.00000 -0.01770 -0.01781 2.52196 R9 2.06141 -0.00677 0.00000 -0.01831 -0.01831 2.04310 R10 2.83231 0.01200 0.00000 0.03303 0.03293 2.86524 R11 2.06142 -0.00577 0.00000 -0.01563 -0.01563 2.04579 R12 2.11353 -0.01235 0.00000 -0.03636 -0.03636 2.07717 R13 2.11355 -0.01375 0.00000 -0.04048 -0.04048 2.07306 A1 1.85647 -0.00062 0.00000 -0.00042 -0.00062 1.85585 A2 1.93161 -0.00586 0.00000 -0.06425 -0.06439 1.86722 A3 1.93142 0.00145 0.00000 0.01061 0.01053 1.94195 A4 1.93155 0.00113 0.00000 -0.00048 -0.00177 1.92978 A5 1.93146 0.00108 0.00000 0.01483 0.01477 1.94622 A6 1.88202 0.00273 0.00000 0.03837 0.03840 1.92042 A7 1.83214 -0.00308 0.00000 -0.01081 -0.01103 1.82110 A8 1.94167 0.00169 0.00000 0.01384 0.01380 1.95547 A9 1.94207 -0.00617 0.00000 -0.06641 -0.06644 1.87563 A10 1.93347 0.00260 0.00000 0.02256 0.02247 1.95594 A11 1.93357 0.00275 0.00000 0.01024 0.00856 1.94213 A12 1.88169 0.00215 0.00000 0.02942 0.02922 1.91091 A13 1.95218 0.00315 0.00000 0.01021 0.01015 1.96233 A14 2.10739 0.00072 0.00000 0.00747 0.00750 2.11489 A15 2.22361 -0.00387 0.00000 -0.01768 -0.01765 2.20597 A16 1.95162 0.00350 0.00000 0.01035 0.01018 1.96180 A17 2.22393 -0.00528 0.00000 -0.02457 -0.02448 2.19945 A18 2.10763 0.00179 0.00000 0.01422 0.01431 2.12194 A19 1.83238 -0.00295 0.00000 -0.00936 -0.00944 1.82294 A20 1.94176 0.00316 0.00000 0.02215 0.02220 1.96396 A21 1.94172 -0.00428 0.00000 -0.04356 -0.04332 1.89839 A22 1.93343 0.00035 0.00000 0.00725 0.00707 1.94050 A23 1.93347 0.00426 0.00000 0.02627 0.02594 1.95942 A24 1.88184 -0.00048 0.00000 -0.00235 -0.00240 1.87944 D1 0.00077 0.00285 0.00000 0.03508 0.03476 0.03553 D2 -2.09137 0.00069 0.00000 0.00723 0.00708 -2.08429 D3 2.09324 0.00100 0.00000 0.00549 0.00587 2.09910 D4 2.09982 0.00056 0.00000 -0.00175 -0.00161 2.09821 D5 0.00769 -0.00160 0.00000 -0.02961 -0.02929 -0.02160 D6 -2.09089 -0.00129 0.00000 -0.03135 -0.03050 -2.12139 D7 -2.09807 0.00112 0.00000 0.01150 0.01120 -2.08687 D8 2.09298 -0.00105 0.00000 -0.01635 -0.01649 2.07649 D9 -0.00560 -0.00074 0.00000 -0.01809 -0.01770 -0.02330 D10 -0.00099 -0.00269 0.00000 -0.03313 -0.03292 -0.03392 D11 2.09129 -0.00237 0.00000 -0.01829 -0.01827 2.07301 D12 -2.09330 -0.00374 0.00000 -0.03577 -0.03595 -2.12925 D13 -2.10009 0.00412 0.00000 0.04492 0.04526 -2.05483 D14 -0.00780 0.00444 0.00000 0.05976 0.05990 0.05210 D15 2.09079 0.00307 0.00000 0.04229 0.04223 2.13302 D16 2.09782 -0.00072 0.00000 -0.01228 -0.01206 2.08576 D17 -2.09308 -0.00039 0.00000 0.00256 0.00259 -2.09050 D18 0.00551 -0.00177 0.00000 -0.01491 -0.01509 -0.00958 D19 -0.00023 -0.00203 0.00000 -0.02492 -0.02477 -0.02500 D20 3.14129 -0.00258 0.00000 -0.02602 -0.02603 3.11526 D21 2.09735 -0.00046 0.00000 -0.00287 -0.00285 2.09450 D22 -1.04431 -0.00101 0.00000 -0.00397 -0.00410 -1.04842 D23 -2.09835 0.00572 0.00000 0.05538 0.05584 -2.04251 D24 1.04317 0.00517 0.00000 0.05427 0.05458 1.09776 D25 -0.00043 0.00030 0.00000 0.00372 0.00366 0.00323 D26 3.14119 -0.00031 0.00000 0.00170 0.00163 -3.14037 D27 3.14123 0.00090 0.00000 0.00491 0.00499 -3.13696 D28 -0.00033 0.00029 0.00000 0.00289 0.00296 0.00264 D29 0.00091 0.00156 0.00000 0.01913 0.01912 0.02003 D30 -2.09691 -0.00064 0.00000 -0.00560 -0.00555 -2.10246 D31 2.09869 -0.00304 0.00000 -0.02452 -0.02476 2.07393 D32 -3.14071 0.00212 0.00000 0.02099 0.02105 -3.11967 D33 1.04466 -0.00008 0.00000 -0.00374 -0.00362 1.04103 D34 -1.04293 -0.00248 0.00000 -0.02266 -0.02283 -1.06576 Item Value Threshold Converged? Maximum Force 0.065610 0.000450 NO RMS Force 0.011871 0.000300 NO Maximum Displacement 0.118342 0.001800 NO RMS Displacement 0.033302 0.001200 NO Predicted change in Energy=-1.203737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732823 -0.674969 0.012518 2 6 0 0.823781 -0.675985 -0.018461 3 6 0 1.201025 0.794058 -0.005167 4 6 0 0.132765 1.593979 -0.003448 5 6 0 -1.169989 0.818288 -0.010719 6 1 0 2.236123 1.106167 0.003018 7 1 0 0.148006 2.676430 0.004131 8 1 0 -1.774973 1.066262 -0.894303 9 1 0 -1.779712 1.021465 0.878329 10 1 0 -1.072006 -1.190364 -0.895649 11 9 0 -1.220610 -1.337264 1.152800 12 9 0 1.330207 -1.342836 -1.153690 13 1 0 1.170566 -1.183838 0.888945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556913 0.000000 3 C 2.428605 1.517734 0.000000 4 C 2.428502 2.372860 1.334562 0.000000 5 C 1.556107 2.491592 2.371145 1.516218 0.000000 6 H 3.462251 2.274036 1.081160 2.159194 3.418284 7 H 3.465228 3.419922 2.156910 1.082585 2.278162 8 H 2.222675 3.249007 3.117888 2.170616 1.099189 9 H 2.173360 3.234771 3.117222 2.182400 1.097018 10 H 1.097927 2.151291 3.146039 3.162287 2.197131 11 F 1.405992 2.447177 3.427497 3.429390 2.450050 12 F 2.462150 1.410640 2.429426 3.373694 3.496830 13 H 2.156378 1.096157 2.170815 3.096719 3.208754 6 7 8 9 10 6 H 0.000000 7 H 2.612654 0.000000 8 H 4.110434 2.664146 0.000000 9 H 4.110994 2.686862 1.773205 0.000000 10 H 4.126182 4.153328 2.363583 2.922333 0.000000 11 F 4.386497 4.393437 3.205447 2.439576 2.059079 12 F 2.855920 4.346568 3.938677 4.403478 2.420838 13 H 2.676641 4.090257 4.113286 3.683424 2.865998 11 12 13 11 F 0.000000 12 F 3.438982 0.000000 13 H 2.410577 2.055025 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606402 -0.599155 0.315637 2 6 0 -0.797368 -0.382505 -0.321912 3 6 0 -0.896839 1.120201 -0.510319 4 6 0 0.184413 1.762187 -0.063326 5 6 0 1.222766 0.816639 0.508233 6 1 0 -1.768844 1.570911 -0.963502 7 1 0 0.344775 2.832549 -0.087805 8 1 0 1.430557 1.045536 1.563053 9 1 0 2.173601 0.864805 -0.036783 10 1 0 0.445955 -1.085381 1.286866 11 9 0 1.417467 -1.407963 -0.499726 12 9 0 -1.832669 -0.883934 0.494559 13 1 0 -0.805479 -0.905547 -1.285200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166980 2.8386317 1.7656042 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7164225800 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099213. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.646426853 A.U. after 13 cycles Convg = 0.4081D-08 -V/T = 2.0078 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 0.001042211 0.003621542 -0.014233050 2 6 -0.001579576 0.008371522 0.011609756 3 6 0.000447272 -0.002060912 -0.001739269 4 6 0.000882715 -0.002062083 0.000951753 5 6 -0.005016648 0.002834550 -0.000298748 6 1 -0.000287611 0.000607417 -0.000431270 7 1 0.000981853 -0.000097200 0.000055347 8 1 0.000936132 -0.001464697 0.001285068 9 1 0.001475558 -0.001640632 0.000421816 10 1 0.001001432 -0.000156701 0.002325668 11 9 -0.001403032 -0.002574358 0.006127374 12 9 0.001448035 -0.004021970 -0.005614709 13 1 0.000071660 -0.001356480 -0.000459736 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233050 RMS 0.003878313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006941818 RMS 0.001488369 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.20D-02 R= 9.57D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3661D-01 Trust test= 9.57D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01062 0.01349 0.01859 0.03638 Eigenvalues --- 0.04333 0.05449 0.05801 0.06011 0.06528 Eigenvalues --- 0.07560 0.08164 0.08612 0.09540 0.12692 Eigenvalues --- 0.15172 0.15946 0.16000 0.21947 0.22845 Eigenvalues --- 0.28279 0.28413 0.30953 0.31639 0.31762 Eigenvalues --- 0.31849 0.32772 0.34714 0.34763 0.37426 Eigenvalues --- 0.50013 0.53721 0.55023 RFO step: Lambda=-1.01921283D-03 EMin= 3.83609571D-03 Quartic linear search produced a step of 0.07829. Iteration 1 RMS(Cart)= 0.02962058 RMS(Int)= 0.00052340 Iteration 2 RMS(Cart)= 0.00059389 RMS(Int)= 0.00020644 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94214 -0.00036 0.00313 -0.00232 0.00070 2.94283 R2 2.94062 -0.00098 0.00301 -0.00358 -0.00057 2.94005 R3 2.07478 -0.00216 -0.00276 -0.00624 -0.00900 2.06578 R4 2.65694 0.00667 0.00828 0.00988 0.01816 2.67510 R5 2.86810 -0.00277 0.00281 -0.01119 -0.00842 2.85968 R6 2.66572 0.00694 0.00897 0.01016 0.01913 2.68485 R7 2.07144 0.00027 0.00387 -0.00068 0.00319 2.07463 R8 2.52196 -0.00049 -0.00139 -0.00084 -0.00217 2.51979 R9 2.04310 -0.00010 -0.00143 0.00021 -0.00122 2.04188 R10 2.86524 0.00151 0.00258 0.00446 0.00715 2.87238 R11 2.04579 -0.00008 -0.00122 0.00020 -0.00102 2.04477 R12 2.07717 -0.00188 -0.00285 -0.00532 -0.00816 2.06900 R13 2.07306 -0.00078 -0.00317 -0.00147 -0.00464 2.06842 A1 1.85585 0.00087 -0.00005 0.00473 0.00382 1.85967 A2 1.86722 0.00004 -0.00504 0.00904 0.00387 1.87109 A3 1.94195 -0.00140 0.00082 -0.01960 -0.01854 1.92342 A4 1.92978 0.00104 -0.00014 0.02280 0.02285 1.95263 A5 1.94622 -0.00077 0.00116 -0.01456 -0.01345 1.93278 A6 1.92042 0.00027 0.00301 -0.00112 0.00186 1.92228 A7 1.82110 0.00061 -0.00086 0.00395 0.00229 1.82339 A8 1.95547 -0.00197 0.00108 -0.01824 -0.01685 1.93861 A9 1.87563 0.00041 -0.00520 0.00819 0.00295 1.87858 A10 1.95594 0.00053 0.00176 -0.00152 0.00025 1.95619 A11 1.94213 0.00063 0.00067 0.01737 0.01822 1.96035 A12 1.91091 -0.00020 0.00229 -0.00862 -0.00651 1.90440 A13 1.96233 -0.00071 0.00079 -0.00439 -0.00416 1.95817 A14 2.11489 0.00103 0.00059 0.00640 0.00712 2.12201 A15 2.20597 -0.00033 -0.00138 -0.00204 -0.00328 2.20268 A16 1.96180 0.00125 0.00080 0.00710 0.00756 1.96936 A17 2.19945 -0.00163 -0.00192 -0.00974 -0.01149 2.18796 A18 2.12194 0.00038 0.00112 0.00264 0.00393 2.12587 A19 1.82294 -0.00197 -0.00074 -0.00841 -0.00957 1.81337 A20 1.96396 -0.00016 0.00174 -0.00568 -0.00380 1.96016 A21 1.89839 -0.00045 -0.00339 -0.01233 -0.01560 1.88279 A22 1.94050 0.00112 0.00055 0.01056 0.01129 1.95179 A23 1.95942 0.00089 0.00203 0.00190 0.00370 1.96312 A24 1.87944 0.00050 -0.00019 0.01266 0.01231 1.89175 D1 0.03553 -0.00144 0.00272 -0.07341 -0.07101 -0.03548 D2 -2.08429 -0.00139 0.00055 -0.06408 -0.06362 -2.14791 D3 2.09910 -0.00023 0.00046 -0.04782 -0.04755 2.05155 D4 2.09821 0.00023 -0.00013 -0.04015 -0.04049 2.05773 D5 -0.02160 0.00027 -0.00229 -0.03082 -0.03310 -0.05470 D6 -2.12139 0.00144 -0.00239 -0.01456 -0.01703 -2.13842 D7 -2.08687 -0.00023 0.00088 -0.04721 -0.04649 -2.13337 D8 2.07649 -0.00019 -0.00129 -0.03787 -0.03911 2.03739 D9 -0.02330 0.00098 -0.00139 -0.02161 -0.02304 -0.04634 D10 -0.03392 0.00103 -0.00258 0.05927 0.05658 0.02266 D11 2.07301 0.00105 -0.00143 0.06364 0.06213 2.13515 D12 -2.12925 0.00127 -0.00281 0.06771 0.06483 -2.06442 D13 -2.05483 -0.00003 0.00354 0.03439 0.03783 -2.01700 D14 0.05210 -0.00001 0.00469 0.03875 0.04339 0.09549 D15 2.13302 0.00021 0.00331 0.04282 0.04608 2.17910 D16 2.08576 -0.00058 -0.00094 0.02982 0.02875 2.11450 D17 -2.09050 -0.00056 0.00020 0.03418 0.03430 -2.05619 D18 -0.00958 -0.00033 -0.00118 0.03825 0.03700 0.02742 D19 -0.02500 0.00152 -0.00194 0.06498 0.06292 0.03792 D20 3.11526 0.00098 -0.00204 0.04065 0.03852 -3.12941 D21 2.09450 -0.00018 -0.00022 0.04457 0.04414 2.13864 D22 -1.04842 -0.00073 -0.00032 0.02024 0.01973 -1.02868 D23 -2.04251 0.00040 0.00437 0.04503 0.04938 -1.99313 D24 1.09776 -0.00014 0.00427 0.02070 0.02497 1.12273 D25 0.00323 -0.00092 0.00029 -0.02835 -0.02800 -0.02477 D26 -3.14037 -0.00083 0.00013 -0.02648 -0.02629 3.11653 D27 -3.13696 -0.00035 0.00039 -0.00250 -0.00224 -3.13919 D28 0.00264 -0.00025 0.00023 -0.00062 -0.00053 0.00211 D29 0.02003 -0.00010 0.00150 -0.02115 -0.01964 0.00038 D30 -2.10246 0.00070 -0.00043 -0.01489 -0.01525 -2.11771 D31 2.07393 -0.00135 -0.00194 -0.03993 -0.04202 2.03191 D32 -3.11967 -0.00019 0.00165 -0.02292 -0.02127 -3.14093 D33 1.04103 0.00061 -0.00028 -0.01666 -0.01687 1.02416 D34 -1.06576 -0.00145 -0.00179 -0.04169 -0.04364 -1.10940 Item Value Threshold Converged? Maximum Force 0.006942 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.074653 0.001800 NO RMS Displacement 0.029633 0.001200 NO Predicted change in Energy=-5.892531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733871 -0.667612 -0.016171 2 6 0 0.823318 -0.668233 0.000759 3 6 0 1.202425 0.796513 -0.027572 4 6 0 0.133792 1.593829 -0.010023 5 6 0 -1.176677 0.823772 -0.001105 6 1 0 2.235317 1.113682 -0.034599 7 1 0 0.159630 2.675536 -0.002252 8 1 0 -1.804998 1.079469 -0.860508 9 1 0 -1.755429 0.993209 0.912353 10 1 0 -1.047501 -1.176420 -0.931460 11 9 0 -1.235391 -1.350930 1.117623 12 9 0 1.346065 -1.376892 -1.114186 13 1 0 1.145678 -1.164530 0.925444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557281 0.000000 3 C 2.427557 1.513276 0.000000 4 C 2.422187 2.364844 1.333415 0.000000 5 C 1.555805 2.495208 2.379406 1.519999 0.000000 6 H 3.462575 2.273810 1.080515 2.155818 3.424453 7 H 3.460517 3.409000 2.149137 1.082044 2.283583 8 H 2.216418 3.271740 3.133438 2.178715 1.094870 9 H 2.159644 3.200208 3.109831 2.186476 1.094563 10 H 1.093162 2.151105 3.125964 3.149410 2.209754 11 F 1.415604 2.439619 3.444695 3.437710 2.446288 12 F 2.456592 1.420762 2.434143 3.393223 3.527903 13 H 2.160155 1.097847 2.181089 3.083432 3.194553 6 7 8 9 10 6 H 0.000000 7 H 2.597866 0.000000 8 H 4.124008 2.672788 0.000000 9 H 4.103326 2.708169 1.775650 0.000000 10 H 4.101930 4.142241 2.380729 2.933956 0.000000 11 F 4.409959 4.405977 3.185010 2.409888 2.065066 12 F 2.856438 4.366486 4.003405 4.398125 2.408887 13 H 2.701712 4.071734 4.114807 3.615581 2.873720 11 12 13 11 F 0.000000 12 F 3.412559 0.000000 13 H 2.396073 2.060423 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568973 -0.619177 0.328610 2 6 0 -0.811824 -0.325171 -0.328723 3 6 0 -0.848045 1.180570 -0.475135 4 6 0 0.281460 1.754400 -0.059282 5 6 0 1.288148 0.751968 0.481187 6 1 0 -1.703405 1.687600 -0.897972 7 1 0 0.492635 2.815227 -0.088787 8 1 0 1.558312 0.966221 1.520344 9 1 0 2.205954 0.718069 -0.114255 10 1 0 0.373042 -1.086399 1.297278 11 9 0 1.324064 -1.492939 -0.490116 12 9 0 -1.875641 -0.808973 0.479234 13 1 0 -0.834625 -0.839049 -1.298609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2024582 2.8604464 1.7549116 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4877187348 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099213. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.647119755 A.U. after 13 cycles Convg = 0.3162D-08 -V/T = 2.0078 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 0.002529650 0.002197785 -0.002325762 2 6 -0.001323044 0.002734645 0.002807056 3 6 0.000056353 -0.002897171 0.000642856 4 6 -0.001286542 0.000230981 -0.000089824 5 6 0.000306562 -0.000467482 -0.000382289 6 1 0.000135851 0.000347400 -0.000267712 7 1 0.000115676 0.000434024 -0.000371241 8 1 -0.000193818 0.000410996 -0.000232809 9 1 0.000495305 -0.000196062 0.001071154 10 1 -0.000266083 -0.000433647 0.000149625 11 9 -0.001395385 -0.001455847 0.001443905 12 9 0.000916294 -0.001380109 -0.001137782 13 1 -0.000090820 0.000474488 -0.001307177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897171 RMS 0.001234005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002352115 RMS 0.000528211 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.93D-04 DEPred=-5.89D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.44D-01 DXNew= 8.4853D-01 7.3301D-01 Trust test= 1.18D+00 RLast= 2.44D-01 DXMaxT set to 7.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01091 0.01330 0.01848 0.03687 Eigenvalues --- 0.04223 0.05516 0.05890 0.06076 0.06679 Eigenvalues --- 0.07625 0.08198 0.08633 0.09461 0.12919 Eigenvalues --- 0.14981 0.15849 0.16020 0.22481 0.22858 Eigenvalues --- 0.28242 0.28366 0.30626 0.31675 0.31780 Eigenvalues --- 0.31833 0.33269 0.34716 0.34854 0.38039 Eigenvalues --- 0.46559 0.53999 0.55074 RFO step: Lambda=-3.59054382D-04 EMin= 2.93821129D-03 Quartic linear search produced a step of 0.39266. Iteration 1 RMS(Cart)= 0.04218022 RMS(Int)= 0.00089181 Iteration 2 RMS(Cart)= 0.00099916 RMS(Int)= 0.00032073 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00032073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94283 -0.00071 0.00027 -0.00324 -0.00316 2.93967 R2 2.94005 -0.00034 -0.00022 -0.00061 -0.00100 2.93905 R3 2.06578 0.00015 -0.00354 0.00103 -0.00250 2.06327 R4 2.67510 0.00235 0.00713 0.00582 0.01295 2.68805 R5 2.85968 -0.00173 -0.00331 -0.00537 -0.00860 2.85107 R6 2.68485 0.00192 0.00751 0.00484 0.01235 2.69720 R7 2.07463 -0.00134 0.00125 -0.00406 -0.00280 2.07183 R8 2.51979 0.00082 -0.00085 0.00214 0.00151 2.52130 R9 2.04188 0.00023 -0.00048 0.00061 0.00013 2.04201 R10 2.87238 -0.00073 0.00281 -0.00247 0.00043 2.87281 R11 2.04477 0.00043 -0.00040 0.00143 0.00103 2.04580 R12 2.06900 0.00039 -0.00321 0.00189 -0.00132 2.06769 R13 2.06842 0.00060 -0.00182 0.00218 0.00035 2.06878 A1 1.85967 0.00003 0.00150 -0.00039 -0.00030 1.85937 A2 1.87109 0.00014 0.00152 0.00144 0.00316 1.87425 A3 1.92342 0.00021 -0.00728 0.00577 -0.00105 1.92237 A4 1.95263 0.00021 0.00897 0.00114 0.01053 1.96316 A5 1.93278 -0.00017 -0.00528 0.00080 -0.00424 1.92854 A6 1.92228 -0.00039 0.00073 -0.00827 -0.00770 1.91457 A7 1.82339 0.00021 0.00090 -0.00029 -0.00050 1.82289 A8 1.93861 -0.00003 -0.00662 0.00273 -0.00352 1.93510 A9 1.87858 0.00018 0.00116 0.00227 0.00361 1.88219 A10 1.95619 0.00007 0.00010 0.00174 0.00203 1.95823 A11 1.96035 -0.00008 0.00715 -0.00084 0.00669 1.96703 A12 1.90440 -0.00032 -0.00255 -0.00519 -0.00792 1.89648 A13 1.95817 0.00014 -0.00163 0.00135 -0.00093 1.95723 A14 2.12201 0.00024 0.00280 0.00163 0.00469 2.12670 A15 2.20268 -0.00038 -0.00129 -0.00279 -0.00381 2.19887 A16 1.96936 -0.00040 0.00297 -0.00222 0.00013 1.96949 A17 2.18796 0.00009 -0.00451 0.00077 -0.00346 2.18450 A18 2.12587 0.00030 0.00154 0.00145 0.00327 2.12913 A19 1.81337 0.00001 -0.00376 0.00006 -0.00473 1.80864 A20 1.96016 0.00019 -0.00149 0.00477 0.00362 1.96378 A21 1.88279 -0.00019 -0.00613 -0.00212 -0.00803 1.87476 A22 1.95179 -0.00022 0.00443 -0.00290 0.00192 1.95371 A23 1.96312 -0.00009 0.00145 -0.00436 -0.00287 1.96025 A24 1.89175 0.00028 0.00483 0.00437 0.00903 1.90078 D1 -0.03548 -0.00021 -0.02788 -0.04727 -0.07536 -0.11084 D2 -2.14791 -0.00041 -0.02498 -0.05063 -0.07562 -2.22353 D3 2.05155 -0.00011 -0.01867 -0.04730 -0.06616 1.98539 D4 2.05773 0.00012 -0.01590 -0.04539 -0.06151 1.99622 D5 -0.05470 -0.00007 -0.01300 -0.04875 -0.06177 -0.11647 D6 -2.13842 0.00023 -0.00669 -0.04542 -0.05231 -2.19074 D7 -2.13337 -0.00014 -0.01826 -0.05122 -0.06950 -2.20287 D8 2.03739 -0.00034 -0.01536 -0.05458 -0.06976 1.96762 D9 -0.04634 -0.00004 -0.00905 -0.05125 -0.06031 -0.10664 D10 0.02266 0.00022 0.02222 0.05523 0.07732 0.09998 D11 2.13515 0.00006 0.02440 0.05433 0.07859 2.21374 D12 -2.06442 0.00041 0.02546 0.06121 0.08667 -1.97776 D13 -2.01700 -0.00009 0.01485 0.05312 0.06796 -1.94904 D14 0.09549 -0.00024 0.01704 0.05221 0.06924 0.16473 D15 2.17910 0.00010 0.01809 0.05910 0.07731 2.25642 D16 2.11450 0.00039 0.01129 0.06242 0.07351 2.18802 D17 -2.05619 0.00023 0.01347 0.06151 0.07479 -1.98141 D18 0.02742 0.00058 0.01453 0.06840 0.08286 0.11028 D19 0.03792 0.00012 0.02471 0.02060 0.04520 0.08313 D20 -3.12941 0.00017 0.01512 0.02801 0.04310 -3.08630 D21 2.13864 0.00025 0.01733 0.02464 0.04174 2.18039 D22 -1.02868 0.00030 0.00775 0.03205 0.03964 -0.98904 D23 -1.99313 -0.00017 0.01939 0.01848 0.03789 -1.95524 D24 1.12273 -0.00013 0.00981 0.02590 0.03579 1.15852 D25 -0.02477 0.00003 -0.01099 0.01638 0.00549 -0.01928 D26 3.11653 -0.00002 -0.01032 0.00419 -0.00602 3.11052 D27 -3.13919 -0.00003 -0.00088 0.00847 0.00754 -3.13166 D28 0.00211 -0.00008 -0.00021 -0.00372 -0.00397 -0.00186 D29 0.00038 -0.00016 -0.00771 -0.04585 -0.05352 -0.05313 D30 -2.11771 -0.00029 -0.00599 -0.05008 -0.05595 -2.17366 D31 2.03191 -0.00043 -0.01650 -0.05043 -0.06709 1.96482 D32 -3.14093 -0.00012 -0.00835 -0.03415 -0.04243 3.09983 D33 1.02416 -0.00024 -0.00662 -0.03838 -0.04486 0.97930 D34 -1.10940 -0.00038 -0.01713 -0.03873 -0.05600 -1.16540 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.117415 0.001800 NO RMS Displacement 0.042240 0.001200 NO Predicted change in Energy=-1.914420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732628 -0.662558 -0.043066 2 6 0 0.821617 -0.662602 0.022020 3 6 0 1.201077 0.796122 -0.044172 4 6 0 0.132405 1.594805 -0.031001 5 6 0 -1.178221 0.826192 0.019823 6 1 0 2.232800 1.116355 -0.069838 7 1 0 0.162602 2.676909 -0.042837 8 1 0 -1.844521 1.099298 -0.803993 9 1 0 -1.707925 0.969945 0.967044 10 1 0 -1.019984 -1.145164 -0.979349 11 9 0 -1.268944 -1.389830 1.055489 12 9 0 1.375804 -1.413496 -1.057891 13 1 0 1.118276 -1.134580 0.966076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555608 0.000000 3 C 2.422182 1.508724 0.000000 4 C 2.417461 2.360871 1.334215 0.000000 5 C 1.555277 2.493164 2.380349 1.520226 0.000000 6 H 3.458181 2.272568 1.080583 2.154550 3.424514 7 H 3.457380 3.404532 2.148439 1.082589 2.286238 8 H 2.217984 3.300740 3.153556 2.179743 1.094174 9 H 2.153274 3.155450 3.084650 2.184801 1.094750 10 H 1.091837 2.151069 3.094553 3.120063 2.215769 11 F 1.422457 2.442820 3.476874 3.471641 2.447773 12 F 2.457491 1.427295 2.437328 3.413272 3.563806 13 H 2.160329 1.096363 2.180612 3.068493 3.164478 6 7 8 9 10 6 H 0.000000 7 H 2.592639 0.000000 8 H 4.142925 2.663974 0.000000 9 H 4.077484 2.726253 1.781000 0.000000 10 H 4.064761 4.108991 2.397545 2.955570 0.000000 11 F 4.450791 4.449046 3.159862 2.401888 2.064561 12 F 2.847953 4.385613 4.092566 4.392099 2.412047 13 H 2.716982 4.056928 4.111147 3.523697 2.890839 11 12 13 11 F 0.000000 12 F 3.385503 0.000000 13 H 2.402493 2.059261 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548796 -0.621411 0.333313 2 6 0 -0.816557 -0.284481 -0.331671 3 6 0 -0.822427 1.220522 -0.437398 4 6 0 0.334175 1.756774 -0.043904 5 6 0 1.336347 0.716274 0.429486 6 1 0 -1.675905 1.761993 -0.819555 7 1 0 0.568465 2.813601 -0.058834 8 1 0 1.690701 0.921875 1.444069 9 1 0 2.199963 0.636825 -0.238596 10 1 0 0.336632 -1.052397 1.313795 11 9 0 1.261101 -1.562828 -0.460248 12 9 0 -1.900840 -0.773885 0.456989 13 1 0 -0.844211 -0.777541 -1.310516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1808243 2.8887458 1.7339414 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.1830646553 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099213. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.647444428 A.U. after 12 cycles Convg = 0.4784D-08 -V/T = 2.0078 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 0.001208263 -0.000313930 0.003537359 2 6 -0.000751617 -0.001187472 -0.001493868 3 6 -0.000078498 -0.000703788 0.000096766 4 6 -0.000526251 0.000566839 0.000698134 5 6 0.001461843 -0.000799257 -0.001564375 6 1 0.000151524 -0.000041162 -0.000158466 7 1 -0.000217107 0.000008469 -0.000424560 8 1 -0.000867596 0.000369542 0.000140531 9 1 0.000180646 0.000248860 0.000612818 10 1 -0.000218580 0.000293380 -0.000949607 11 9 -0.000134851 0.000143854 -0.001618199 12 9 -0.000284714 0.000810782 0.001427717 13 1 0.000076938 0.000603884 -0.000304249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537359 RMS 0.000929391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001623999 RMS 0.000382431 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -3.25D-04 DEPred=-1.91D-04 R= 1.70D+00 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.2328D+00 1.0431D+00 Trust test= 1.70D+00 RLast= 3.48D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00080 0.01108 0.01323 0.01845 0.03674 Eigenvalues --- 0.04656 0.05519 0.06133 0.06585 0.06767 Eigenvalues --- 0.07628 0.08480 0.08715 0.09467 0.13108 Eigenvalues --- 0.15330 0.16003 0.16248 0.22636 0.22970 Eigenvalues --- 0.28146 0.28308 0.31553 0.31750 0.31817 Eigenvalues --- 0.32880 0.33062 0.34725 0.34864 0.37986 Eigenvalues --- 0.53893 0.55012 0.60747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.68840804D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21078 -1.21078 Iteration 1 RMS(Cart)= 0.11220424 RMS(Int)= 0.00721900 Iteration 2 RMS(Cart)= 0.00771133 RMS(Int)= 0.00196568 Iteration 3 RMS(Cart)= 0.00003669 RMS(Int)= 0.00196532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196532 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93967 -0.00091 -0.00383 -0.00645 -0.01157 2.92810 R2 2.93905 -0.00015 -0.00121 -0.00191 -0.00433 2.93472 R3 2.06327 0.00074 -0.00303 0.00049 -0.00254 2.06074 R4 2.68805 -0.00127 0.01568 0.00332 0.01900 2.70706 R5 2.85107 -0.00021 -0.01042 -0.00344 -0.01329 2.83779 R6 2.69720 -0.00162 0.01495 0.00260 0.01755 2.71475 R7 2.07183 -0.00049 -0.00340 -0.00053 -0.00392 2.06790 R8 2.52130 0.00031 0.00183 0.00073 0.00412 2.52542 R9 2.04201 0.00014 0.00016 0.00005 0.00021 2.04221 R10 2.87281 -0.00061 0.00052 0.00021 0.00134 2.87415 R11 2.04580 0.00001 0.00125 -0.00065 0.00060 2.04640 R12 2.06769 0.00052 -0.00159 -0.00060 -0.00219 2.06550 R13 2.06878 0.00047 0.00043 0.00045 0.00087 2.06965 A1 1.85937 -0.00004 -0.00036 -0.00249 -0.01131 1.84806 A2 1.87425 0.00012 0.00383 -0.00257 0.00352 1.87778 A3 1.92237 0.00036 -0.00127 0.00701 0.00863 1.93100 A4 1.96316 -0.00042 0.01275 -0.00496 0.01011 1.97327 A5 1.92854 0.00020 -0.00513 0.00471 0.00187 1.93041 A6 1.91457 -0.00019 -0.00933 -0.00160 -0.01229 1.90228 A7 1.82289 0.00007 -0.00061 -0.00293 -0.01027 1.81262 A8 1.93510 0.00034 -0.00426 -0.00249 -0.00453 1.93056 A9 1.88219 0.00011 0.00437 0.00692 0.01291 1.89511 A10 1.95823 -0.00023 0.00246 -0.00160 0.00268 1.96091 A11 1.96703 -0.00019 0.00809 0.00331 0.01330 1.98034 A12 1.89648 -0.00007 -0.00959 -0.00285 -0.01337 1.88312 A13 1.95723 0.00012 -0.00113 -0.00202 -0.00675 1.95049 A14 2.12670 -0.00014 0.00568 0.00197 0.00935 2.13605 A15 2.19887 0.00002 -0.00461 -0.00044 -0.00335 2.19553 A16 1.96949 -0.00047 0.00016 -0.00212 -0.00555 1.96394 A17 2.18450 0.00045 -0.00419 0.00027 -0.00219 2.18231 A18 2.12913 0.00002 0.00395 0.00186 0.00752 2.13666 A19 1.80864 0.00034 -0.00572 -0.00438 -0.01657 1.79208 A20 1.96378 0.00016 0.00438 0.00437 0.01097 1.97474 A21 1.87476 -0.00005 -0.00972 -0.00555 -0.01414 1.86063 A22 1.95371 -0.00006 0.00232 0.01084 0.01551 1.96922 A23 1.96025 -0.00029 -0.00347 -0.00652 -0.00909 1.95116 A24 1.90078 -0.00009 0.01093 0.00040 0.01051 1.91129 D1 -0.11084 0.00015 -0.09124 -0.10720 -0.19856 -0.30939 D2 -2.22353 0.00020 -0.09155 -0.10221 -0.19331 -2.41683 D3 1.98539 0.00002 -0.08011 -0.10154 -0.18229 1.80310 D4 1.99622 -0.00031 -0.07447 -0.11574 -0.19096 1.80526 D5 -0.11647 -0.00025 -0.07479 -0.11075 -0.18571 -0.30218 D6 -2.19074 -0.00043 -0.06334 -0.11008 -0.17469 -2.36543 D7 -2.20287 -0.00026 -0.08415 -0.11524 -0.19880 -2.40167 D8 1.96762 -0.00021 -0.08447 -0.11026 -0.19355 1.77408 D9 -0.10664 -0.00039 -0.07302 -0.10959 -0.18253 -0.28917 D10 0.09998 -0.00013 0.09361 0.09994 0.19279 0.29277 D11 2.21374 0.00010 0.09515 0.11259 0.20682 2.42055 D12 -1.97776 0.00005 0.10493 0.11204 0.21701 -1.76075 D13 -1.94904 -0.00002 0.08229 0.10732 0.19006 -1.75898 D14 0.16473 0.00021 0.08383 0.11997 0.20408 0.36881 D15 2.25642 0.00016 0.09361 0.11943 0.21428 2.47069 D16 2.18802 0.00039 0.08901 0.10948 0.19741 2.38543 D17 -1.98141 0.00062 0.09055 0.12213 0.21144 -1.76997 D18 0.11028 0.00057 0.10033 0.12159 0.22163 0.33191 D19 0.08313 -0.00007 0.05473 0.07635 0.13043 0.21355 D20 -3.08630 0.00000 0.05219 0.05824 0.11016 -2.97614 D21 2.18039 0.00026 0.05054 0.07067 0.12005 2.30044 D22 -0.98904 0.00033 0.04800 0.05256 0.09978 -0.88926 D23 -1.95524 -0.00015 0.04588 0.06818 0.11452 -1.84072 D24 1.15852 -0.00008 0.04334 0.05007 0.09425 1.25277 D25 -0.01928 -0.00001 0.00665 -0.01204 -0.00495 -0.02424 D26 3.11052 0.00015 -0.00728 -0.01147 -0.01813 3.09239 D27 -3.13166 -0.00009 0.00913 0.00693 0.01591 -3.11575 D28 -0.00186 0.00008 -0.00480 0.00750 0.00274 0.00088 D29 -0.05313 0.00011 -0.06480 -0.05740 -0.12159 -0.17472 D30 -2.17366 -0.00027 -0.06774 -0.06568 -0.13260 -2.30626 D31 1.96482 0.00011 -0.08123 -0.06947 -0.15131 1.81352 D32 3.09983 -0.00005 -0.05137 -0.05794 -0.10874 2.99109 D33 0.97930 -0.00043 -0.05432 -0.06622 -0.11975 0.85956 D34 -1.16540 -0.00005 -0.06780 -0.07001 -0.13845 -1.30385 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.350669 0.001800 NO RMS Displacement 0.114404 0.001200 NO Predicted change in Energy=-3.262724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726493 -0.648344 -0.105345 2 6 0 0.811935 -0.648916 0.079437 3 6 0 1.195757 0.792242 -0.096139 4 6 0 0.127374 1.594889 -0.079836 5 6 0 -1.176012 0.826916 0.077162 6 1 0 2.225163 1.111662 -0.174818 7 1 0 0.160431 2.675339 -0.144810 8 1 0 -1.939284 1.135530 -0.641764 9 1 0 -1.576290 0.908730 1.093320 10 1 0 -0.938967 -1.039583 -1.100817 11 9 0 -1.352483 -1.490415 0.869924 12 9 0 1.437626 -1.503107 -0.891456 13 1 0 1.043602 -1.043550 1.073447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549486 0.000000 3 C 2.402170 1.501693 0.000000 4 C 2.400382 2.351308 1.336394 0.000000 5 C 1.552987 2.475888 2.378345 1.520936 0.000000 6 H 3.437255 2.271891 1.080692 2.154820 3.422362 7 H 3.440212 3.394910 2.149493 1.082907 2.291728 8 H 2.222794 3.357616 3.200630 2.190399 1.093014 9 H 2.140895 3.026192 3.018713 2.179353 1.095213 10 H 1.090494 2.147389 2.986973 3.019922 2.219830 11 F 1.432513 2.453099 3.554902 3.551214 2.455532 12 F 2.456014 1.436581 2.441241 3.460212 3.632952 13 H 2.163094 1.094286 2.182021 3.021737 3.068862 6 7 8 9 10 6 H 0.000000 7 H 2.590194 0.000000 8 H 4.190611 2.650807 0.000000 9 H 4.012530 2.769489 1.787097 0.000000 10 H 3.936629 3.990397 2.437721 3.002722 0.000000 11 F 4.545529 4.546658 3.086279 2.419895 2.063507 12 F 2.823260 4.432620 4.292817 4.340505 2.430408 13 H 2.756663 4.011767 4.072830 3.267358 2.942451 11 12 13 11 F 0.000000 12 F 3.299595 0.000000 13 H 2.445881 2.056038 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382800 -0.702336 0.336942 2 6 0 -0.839037 -0.032894 -0.341195 3 6 0 -0.502009 1.430408 -0.325584 4 6 0 0.778249 1.640427 -0.004991 5 6 0 1.525469 0.348153 0.286446 6 1 0 -1.219702 2.192605 -0.593666 7 1 0 1.260180 2.609653 0.027108 8 1 0 2.107879 0.394157 1.210222 9 1 0 2.178921 0.060167 -0.543950 10 1 0 0.091066 -0.967597 1.353655 11 9 0 0.760724 -1.892433 -0.365152 12 9 0 -2.043393 -0.323916 0.385853 13 1 0 -0.947151 -0.444402 -1.349379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1283189 2.9837155 1.6907180 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.8953558349 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.647891516 A.U. after 15 cycles Convg = 0.2370D-08 -V/T = 2.0079 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 -0.002729492 -0.006180960 0.011278801 2 6 0.000681301 -0.008623240 -0.008126998 3 6 -0.000271177 0.003759586 0.000622390 4 6 0.001146264 0.001060155 0.000581287 5 6 0.002647615 -0.001570292 -0.002411149 6 1 0.000084429 -0.000630991 -0.000009056 7 1 -0.000596715 -0.000449519 -0.000447646 8 1 -0.001053428 0.000090526 0.000607740 9 1 -0.000740087 0.001137636 0.000252669 10 1 0.000240560 0.001705282 -0.002324795 11 9 0.002931457 0.004148189 -0.005850841 12 9 -0.002585432 0.004285224 0.004474811 13 1 0.000244705 0.001268405 0.001352787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278801 RMS 0.003463842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007703849 RMS 0.001387739 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.26D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.41D-01 DXNew= 1.7543D+00 2.8230D+00 Trust test= 1.37D+00 RLast= 9.41D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.01121 0.01321 0.01838 0.03766 Eigenvalues --- 0.04718 0.05537 0.06238 0.06532 0.06985 Eigenvalues --- 0.07576 0.08343 0.08719 0.09408 0.12977 Eigenvalues --- 0.15172 0.16003 0.16272 0.22396 0.22798 Eigenvalues --- 0.27985 0.28205 0.31416 0.31751 0.31824 Eigenvalues --- 0.32843 0.33581 0.34724 0.34932 0.38317 Eigenvalues --- 0.53793 0.55152 0.69755 RFO step: Lambda=-3.31614939D-04 EMin= 6.69861144D-04 Quartic linear search produced a step of -0.01894. Iteration 1 RMS(Cart)= 0.02644242 RMS(Int)= 0.00033800 Iteration 2 RMS(Cart)= 0.00038546 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92810 -0.00118 0.00022 -0.00528 -0.00507 2.92304 R2 2.93472 0.00009 0.00008 -0.00210 -0.00204 2.93268 R3 2.06074 0.00146 0.00005 0.00199 0.00203 2.06277 R4 2.70706 -0.00770 -0.00036 -0.00597 -0.00633 2.70073 R5 2.83779 0.00293 0.00025 0.00329 0.00356 2.84135 R6 2.71475 -0.00670 -0.00033 -0.00456 -0.00489 2.70985 R7 2.06790 0.00083 0.00007 0.00029 0.00036 2.06826 R8 2.52542 -0.00079 -0.00008 0.00014 0.00008 2.52550 R9 2.04221 -0.00011 0.00000 -0.00005 -0.00005 2.04216 R10 2.87415 0.00013 -0.00003 0.00082 0.00079 2.87494 R11 2.04640 -0.00044 -0.00001 -0.00041 -0.00042 2.04597 R12 2.06550 0.00037 0.00004 -0.00018 -0.00014 2.06536 R13 2.06965 0.00058 -0.00002 0.00174 0.00173 2.07138 A1 1.84806 -0.00008 0.00021 -0.00432 -0.00428 1.84378 A2 1.87778 -0.00003 -0.00007 -0.00336 -0.00344 1.87434 A3 1.93100 0.00049 -0.00016 0.00718 0.00705 1.93805 A4 1.97327 -0.00129 -0.00019 -0.00932 -0.00953 1.96375 A5 1.93041 0.00056 -0.00004 0.00582 0.00585 1.93626 A6 1.90228 0.00035 0.00023 0.00385 0.00408 1.90636 A7 1.81262 -0.00012 0.00019 -0.00351 -0.00339 1.80923 A8 1.93056 0.00071 0.00009 0.00115 0.00126 1.93183 A9 1.89511 0.00003 -0.00024 0.00420 0.00396 1.89906 A10 1.96091 -0.00025 -0.00005 0.00155 0.00154 1.96245 A11 1.98034 -0.00074 -0.00025 -0.00516 -0.00540 1.97494 A12 1.88312 0.00039 0.00025 0.00185 0.00208 1.88520 A13 1.95049 0.00010 0.00013 -0.00185 -0.00179 1.94870 A14 2.13605 -0.00067 -0.00018 -0.00001 -0.00016 2.13589 A15 2.19553 0.00059 0.00006 0.00204 0.00213 2.19766 A16 1.96394 -0.00061 0.00011 -0.00379 -0.00377 1.96017 A17 2.18231 0.00087 0.00004 0.00260 0.00268 2.18499 A18 2.13666 -0.00026 -0.00014 0.00118 0.00108 2.13773 A19 1.79208 0.00098 0.00031 -0.00257 -0.00240 1.78968 A20 1.97474 -0.00019 -0.00021 -0.00043 -0.00059 1.97415 A21 1.86063 0.00040 0.00027 0.00371 0.00401 1.86464 A22 1.96922 -0.00010 -0.00029 0.00445 0.00419 1.97341 A23 1.95116 -0.00047 0.00017 -0.00210 -0.00187 1.94929 A24 1.91129 -0.00053 -0.00020 -0.00301 -0.00323 1.90807 D1 -0.30939 0.00093 0.00376 -0.04069 -0.03691 -0.34630 D2 -2.41683 0.00093 0.00366 -0.04106 -0.03739 -2.45422 D3 1.80310 0.00002 0.00345 -0.04653 -0.04309 1.76002 D4 1.80526 -0.00064 0.00362 -0.05573 -0.05210 1.75316 D5 -0.30218 -0.00064 0.00352 -0.05610 -0.05258 -0.35476 D6 -2.36543 -0.00155 0.00331 -0.06157 -0.05828 -2.42371 D7 -2.40167 0.00004 0.00376 -0.04900 -0.04521 -2.44688 D8 1.77408 0.00004 0.00367 -0.04937 -0.04569 1.72839 D9 -0.28917 -0.00087 0.00346 -0.05484 -0.05139 -0.34056 D10 0.29277 -0.00046 -0.00365 0.04382 0.04020 0.33297 D11 2.42055 -0.00005 -0.00392 0.04732 0.04341 2.46397 D12 -1.76075 -0.00055 -0.00411 0.04582 0.04175 -1.71900 D13 -1.75898 0.00032 -0.00360 0.05568 0.05208 -1.70689 D14 0.36881 0.00074 -0.00386 0.05918 0.05530 0.42411 D15 2.47069 0.00024 -0.00406 0.05768 0.05363 2.52433 D16 2.38543 0.00038 -0.00374 0.05302 0.04929 2.43472 D17 -1.76997 0.00079 -0.00400 0.05652 0.05250 -1.71747 D18 0.33191 0.00029 -0.00420 0.05503 0.05084 0.38275 D19 0.21355 -0.00071 -0.00247 0.02214 0.01967 0.23322 D20 -2.97614 -0.00026 -0.00209 0.02601 0.02391 -2.95223 D21 2.30044 -0.00006 -0.00227 0.02217 0.01989 2.32034 D22 -0.88926 0.00039 -0.00189 0.02604 0.02414 -0.86512 D23 -1.84072 -0.00030 -0.00217 0.02188 0.01972 -1.82100 D24 1.25277 0.00015 -0.00178 0.02575 0.02397 1.27674 D25 -0.02424 0.00037 0.00009 0.00671 0.00679 -0.01745 D26 3.09239 0.00068 0.00034 0.00582 0.00616 3.09855 D27 -3.11575 -0.00006 -0.00030 0.00276 0.00244 -3.11330 D28 0.00088 0.00025 -0.00005 0.00187 0.00181 0.00269 D29 -0.17472 0.00019 0.00230 -0.03207 -0.02975 -0.20448 D30 -2.30626 -0.00015 0.00251 -0.03226 -0.02972 -2.33598 D31 1.81352 0.00098 0.00287 -0.03005 -0.02719 1.78633 D32 2.99109 -0.00013 0.00206 -0.03123 -0.02917 2.96192 D33 0.85956 -0.00047 0.00227 -0.03143 -0.02914 0.83041 D34 -1.30385 0.00067 0.00262 -0.02921 -0.02661 -1.33046 Item Value Threshold Converged? Maximum Force 0.007704 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.090764 0.001800 NO RMS Displacement 0.026476 0.001200 NO Predicted change in Energy=-1.728956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724851 -0.647066 -0.114342 2 6 0 0.808236 -0.648852 0.091190 3 6 0 1.194380 0.791117 -0.104069 4 6 0 0.126239 1.594218 -0.090995 5 6 0 -1.173005 0.824263 0.092446 6 1 0 2.223784 1.106829 -0.196224 7 1 0 0.155873 2.673295 -0.174158 8 1 0 -1.957066 1.135589 -0.602426 9 1 0 -1.547515 0.900666 1.119773 10 1 0 -0.918654 -1.004595 -1.127328 11 9 0 -1.369113 -1.513609 0.821893 12 9 0 1.444996 -1.519312 -0.853886 13 1 0 1.029054 -1.021150 1.096433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546805 0.000000 3 C 2.398317 1.503576 0.000000 4 C 2.397552 2.351526 1.336438 0.000000 5 C 1.551905 2.468883 2.375759 1.521354 0.000000 6 H 3.431807 2.273499 1.080666 2.155995 3.420723 7 H 3.435702 3.395975 2.150815 1.082683 2.292579 8 H 2.221359 3.363365 3.209148 2.193641 1.092942 9 H 2.143662 3.001425 3.004626 2.179089 1.096128 10 H 1.091571 2.143243 2.955766 2.986573 2.212976 11 F 1.429163 2.454095 3.569406 3.567637 2.456867 12 F 2.452749 1.433992 2.441949 3.466294 3.638931 13 H 2.163816 1.094477 2.180103 3.010849 3.043452 6 7 8 9 10 6 H 0.000000 7 H 2.594332 0.000000 8 H 4.200634 2.648106 0.000000 9 H 3.999631 2.778130 1.785746 0.000000 10 H 3.898715 3.948419 2.436023 3.012465 0.000000 11 F 4.562035 4.565947 3.064739 2.439115 2.064334 12 F 2.817028 4.438674 4.322702 4.325130 2.434450 13 H 2.761636 4.003220 4.056422 3.214441 2.956172 11 12 13 11 F 0.000000 12 F 3.275283 0.000000 13 H 2.463553 2.055460 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220772 -0.764382 0.332634 2 6 0 -0.820094 0.159140 -0.342874 3 6 0 -0.171096 1.514839 -0.302597 4 6 0 1.126489 1.431386 0.006234 5 6 0 1.570554 -0.002800 0.252070 6 1 0 -0.708516 2.421068 -0.542945 7 1 0 1.810702 2.268877 0.057834 8 1 0 2.180247 -0.113982 1.152312 9 1 0 2.114743 -0.411266 -0.607297 10 1 0 -0.106460 -0.927342 1.361172 11 9 0 0.303367 -2.022696 -0.339920 12 9 0 -2.064182 0.126462 0.369523 13 1 0 -1.003130 -0.200338 -1.360299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1178924 3.0125421 1.6851403 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.0572688430 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.648168724 A.U. after 14 cycles Convg = 0.8127D-08 -V/T = 2.0079 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 -0.002864035 -0.005547787 0.009465307 2 6 0.001283203 -0.007591644 -0.006689240 3 6 -0.000251053 0.003415261 -0.000074994 4 6 0.000896342 0.000703029 0.000666110 5 6 0.001739124 -0.000873060 -0.001967061 6 1 0.000067032 -0.000599142 0.000028514 7 1 -0.000470682 -0.000383351 -0.000205782 8 1 -0.000842901 0.000091916 0.000494641 9 1 -0.000485138 0.000920920 -0.000036607 10 1 0.000322948 0.001433132 -0.001662109 11 9 0.002666953 0.003717635 -0.004999689 12 9 -0.002144686 0.003752309 0.003707296 13 1 0.000082894 0.000960783 0.001273614 ------------------------------------------------------------------- Cartesian Forces: Max 0.009465307 RMS 0.002962928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006733976 RMS 0.001182868 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.77D-04 DEPred=-1.73D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.9503D+00 6.7296D-01 Trust test= 1.60D+00 RLast= 2.24D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01156 0.01335 0.01840 0.03196 Eigenvalues --- 0.03898 0.05437 0.05588 0.06260 0.06553 Eigenvalues --- 0.07524 0.07901 0.08557 0.09346 0.12719 Eigenvalues --- 0.14849 0.15734 0.16034 0.21970 0.22885 Eigenvalues --- 0.27848 0.28177 0.28690 0.31573 0.31835 Eigenvalues --- 0.31885 0.33210 0.34722 0.34822 0.37643 Eigenvalues --- 0.41938 0.53790 0.55202 RFO step: Lambda=-6.13774758D-04 EMin= 6.33470893D-04 Quartic linear search produced a step of 1.58499. Iteration 1 RMS(Cart)= 0.01245002 RMS(Int)= 0.00030569 Iteration 2 RMS(Cart)= 0.00024803 RMS(Int)= 0.00015123 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92304 -0.00054 -0.00803 0.00427 -0.00376 2.91927 R2 2.93268 0.00037 -0.00324 0.00386 0.00060 2.93328 R3 2.06277 0.00102 0.00322 0.00389 0.00712 2.06989 R4 2.70073 -0.00673 -0.01003 -0.02540 -0.03543 2.66530 R5 2.84135 0.00258 0.00564 0.01490 0.02059 2.86193 R6 2.70985 -0.00568 -0.00775 -0.02132 -0.02907 2.68078 R7 2.06826 0.00086 0.00057 0.00385 0.00442 2.07268 R8 2.52550 -0.00059 0.00013 -0.00248 -0.00233 2.52317 R9 2.04216 -0.00011 -0.00008 -0.00020 -0.00028 2.04188 R10 2.87494 0.00009 0.00125 -0.00115 0.00006 2.87501 R11 2.04597 -0.00038 -0.00067 -0.00104 -0.00171 2.04426 R12 2.06536 0.00032 -0.00022 0.00241 0.00219 2.06755 R13 2.07138 0.00019 0.00274 -0.00022 0.00252 2.07390 A1 1.84378 0.00005 -0.00678 0.01134 0.00379 1.84757 A2 1.87434 -0.00014 -0.00545 -0.01184 -0.01773 1.85661 A3 1.93805 0.00040 0.01118 0.00638 0.01748 1.95553 A4 1.96375 -0.00107 -0.01510 -0.02269 -0.03787 1.92588 A5 1.93626 0.00048 0.00927 0.00826 0.01741 1.95367 A6 1.90636 0.00026 0.00647 0.00799 0.01473 1.92109 A7 1.80923 -0.00029 -0.00537 0.00388 -0.00180 1.80742 A8 1.93183 0.00074 0.00200 0.00796 0.01003 1.94186 A9 1.89906 -0.00003 0.00627 -0.00625 -0.00010 1.89897 A10 1.96245 -0.00023 0.00244 -0.00271 -0.00024 1.96221 A11 1.97494 -0.00048 -0.00856 -0.01473 -0.02319 1.95175 A12 1.88520 0.00030 0.00330 0.01152 0.01470 1.89990 A13 1.94870 0.00014 -0.00283 0.00562 0.00256 1.95126 A14 2.13589 -0.00067 -0.00025 -0.01073 -0.01088 2.12501 A15 2.19766 0.00055 0.00338 0.00501 0.00849 2.20615 A16 1.96017 -0.00030 -0.00597 0.00331 -0.00299 1.95718 A17 2.18499 0.00060 0.00424 0.00318 0.00754 2.19253 A18 2.13773 -0.00030 0.00171 -0.00612 -0.00430 2.13343 A19 1.78968 0.00066 -0.00380 0.01229 0.00813 1.79781 A20 1.97415 -0.00003 -0.00094 -0.00495 -0.00579 1.96836 A21 1.86464 0.00030 0.00636 0.01285 0.01929 1.88393 A22 1.97341 -0.00006 0.00664 -0.00516 0.00164 1.97505 A23 1.94929 -0.00036 -0.00297 -0.00032 -0.00346 1.94583 A24 1.90807 -0.00044 -0.00511 -0.01224 -0.01737 1.89070 D1 -0.34630 0.00079 -0.05849 0.08211 0.02355 -0.32275 D2 -2.45422 0.00085 -0.05926 0.07901 0.01977 -2.43445 D3 1.76002 0.00006 -0.06829 0.06406 -0.00431 1.75570 D4 1.75316 -0.00050 -0.08257 0.05566 -0.02691 1.72625 D5 -0.35476 -0.00044 -0.08334 0.05256 -0.03069 -0.38545 D6 -2.42371 -0.00123 -0.09237 0.03761 -0.05478 -2.47849 D7 -2.44688 -0.00004 -0.07165 0.06174 -0.01002 -2.45689 D8 1.72839 0.00002 -0.07242 0.05864 -0.01380 1.71459 D9 -0.34056 -0.00077 -0.08145 0.04368 -0.03788 -0.37844 D10 0.33297 -0.00044 0.06372 -0.08609 -0.02238 0.31059 D11 2.46397 -0.00010 0.06881 -0.08706 -0.01826 2.44571 D12 -1.71900 -0.00047 0.06618 -0.09660 -0.03045 -1.74945 D13 -1.70689 0.00026 0.08255 -0.06685 0.01553 -1.69137 D14 0.42411 0.00060 0.08764 -0.06781 0.01965 0.44375 D15 2.52433 0.00023 0.08501 -0.07736 0.00745 2.53178 D16 2.43472 0.00034 0.07812 -0.06698 0.01121 2.44592 D17 -1.71747 0.00067 0.08322 -0.06795 0.01533 -1.70214 D18 0.38275 0.00031 0.08058 -0.07749 0.00313 0.38588 D19 0.23322 -0.00052 0.03117 -0.04426 -0.01306 0.22017 D20 -2.95223 -0.00028 0.03790 -0.04635 -0.00842 -2.96065 D21 2.32034 0.00007 0.03153 -0.03374 -0.00227 2.31807 D22 -0.86512 0.00031 0.03826 -0.03583 0.00237 -0.86275 D23 -1.82100 -0.00007 0.03126 -0.03180 -0.00059 -1.82158 D24 1.27674 0.00017 0.03799 -0.03389 0.00405 1.28079 D25 -0.01745 0.00017 0.01076 -0.01345 -0.00268 -0.02013 D26 3.09855 0.00044 0.00976 0.00291 0.01273 3.11128 D27 -3.11330 -0.00005 0.00387 -0.01079 -0.00698 -3.12028 D28 0.00269 0.00022 0.00288 0.00557 0.00843 0.01112 D29 -0.20448 0.00029 -0.04716 0.06418 0.01700 -0.18748 D30 -2.33598 -0.00007 -0.04711 0.06501 0.01788 -2.31810 D31 1.78633 0.00084 -0.04309 0.08546 0.04226 1.82859 D32 2.96192 0.00001 -0.04624 0.04818 0.00199 2.96390 D33 0.83041 -0.00035 -0.04619 0.04901 0.00287 0.83329 D34 -1.33046 0.00056 -0.04217 0.06946 0.02725 -1.30321 Item Value Threshold Converged? Maximum Force 0.006734 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.045893 0.001800 NO RMS Displacement 0.012466 0.001200 NO Predicted change in Energy=-4.581273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724958 -0.655388 -0.095794 2 6 0 0.809056 -0.660838 0.086465 3 6 0 1.194365 0.791369 -0.103928 4 6 0 0.127575 1.594080 -0.084324 5 6 0 -1.169533 0.819512 0.095061 6 1 0 2.225944 1.098045 -0.200433 7 1 0 0.148449 2.672026 -0.172859 8 1 0 -1.951435 1.120683 -0.608489 9 1 0 -1.563001 0.924830 1.114132 10 1 0 -0.914891 -0.980309 -1.124441 11 9 0 -1.368979 -1.521537 0.812110 12 9 0 1.436075 -1.515234 -0.856563 13 1 0 1.043692 -1.015845 1.097367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544813 0.000000 3 C 2.403534 1.514470 0.000000 4 C 2.405629 2.361830 1.335203 0.000000 5 C 1.552225 2.471098 2.372425 1.521388 0.000000 6 H 3.434138 2.276741 1.080518 2.159325 3.419673 7 H 3.440997 3.407584 2.153035 1.081777 2.289250 8 H 2.218452 3.358138 3.202981 2.195709 1.094101 9 H 2.159473 3.032671 3.017374 2.177669 1.097459 10 H 1.095337 2.130809 2.937558 2.965814 2.188923 11 F 1.410413 2.451775 3.572029 3.570761 2.456512 12 F 2.447073 1.418607 2.438299 3.460688 3.625716 13 H 2.163721 1.096817 2.175279 3.007885 3.044917 6 7 8 9 10 6 H 0.000000 7 H 2.606561 0.000000 8 H 4.197323 2.646876 0.000000 9 H 4.014249 2.763712 1.776700 0.000000 10 H 3.877910 3.921192 2.398916 3.010118 0.000000 11 F 4.561899 4.567135 3.055926 2.472563 2.061396 12 F 2.807780 4.433799 4.299398 4.339586 2.425890 13 H 2.747824 4.001915 4.055304 3.249823 2.962050 11 12 13 11 F 0.000000 12 F 3.263868 0.000000 13 H 2.481548 2.054555 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115639 -0.795053 0.314005 2 6 0 -0.800020 0.263799 -0.339332 3 6 0 0.034044 1.527291 -0.300027 4 6 0 1.308645 1.270766 0.003877 5 6 0 1.552223 -0.210557 0.250808 6 1 0 -0.386898 2.494109 -0.535802 7 1 0 2.101471 2.004124 0.065943 8 1 0 2.129486 -0.406164 1.159414 9 1 0 2.070945 -0.679166 -0.595211 10 1 0 -0.212570 -0.887143 1.354947 11 9 0 0.026185 -2.044568 -0.334052 12 9 0 -2.019951 0.398283 0.372096 13 1 0 -1.021725 -0.046666 -1.367664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1196402 3.0266654 1.6873287 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5131806463 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.648473668 A.U. after 14 cycles Convg = 0.3802D-08 -V/T = 2.0078 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 0.000463612 0.001741491 -0.002893003 2 6 0.000312172 0.003239591 0.001872615 3 6 -0.000436132 -0.001095048 -0.000172826 4 6 -0.000351771 -0.001390875 -0.000667165 5 6 -0.000749921 0.001507498 0.001180748 6 1 0.000054918 0.000118898 -0.000025685 7 1 0.000093488 0.000219591 0.000143144 8 1 0.000144384 0.000190398 0.000011446 9 1 0.000535489 -0.000497215 -0.000065328 10 1 0.000250818 -0.000473038 0.000350948 11 9 -0.001353879 -0.001723008 0.001374791 12 9 0.001035164 -0.001562099 -0.001020685 13 1 0.000001657 -0.000276184 -0.000089002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239591 RMS 0.001089555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002562015 RMS 0.000506644 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -3.05D-04 DEPred=-4.58D-04 R= 6.66D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.9503D+00 4.3499D-01 Trust test= 6.66D-01 RLast= 1.45D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.01163 0.01337 0.01853 0.03649 Eigenvalues --- 0.04072 0.05532 0.05714 0.06226 0.06486 Eigenvalues --- 0.07462 0.08047 0.08584 0.09460 0.12801 Eigenvalues --- 0.15055 0.15762 0.16040 0.22221 0.22969 Eigenvalues --- 0.28031 0.28494 0.29679 0.31697 0.31829 Eigenvalues --- 0.31995 0.33280 0.34723 0.34858 0.37714 Eigenvalues --- 0.43417 0.53850 0.55202 RFO step: Lambda=-4.20891753D-04 EMin= 5.69204630D-04 Quartic linear search produced a step of -0.24686. Iteration 1 RMS(Cart)= 0.07768003 RMS(Int)= 0.00285231 Iteration 2 RMS(Cart)= 0.00329591 RMS(Int)= 0.00075884 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00075884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91927 0.00103 0.00093 -0.00688 -0.00646 2.91282 R2 2.93328 0.00056 -0.00015 -0.00112 -0.00176 2.93152 R3 2.06989 -0.00023 -0.00176 0.00161 -0.00015 2.06974 R4 2.66530 0.00256 0.00875 -0.00509 0.00366 2.66896 R5 2.86193 -0.00135 -0.00508 0.00152 -0.00337 2.85856 R6 2.68078 0.00208 0.00718 -0.00260 0.00458 2.68536 R7 2.07268 0.00001 -0.00109 0.00088 -0.00021 2.07247 R8 2.52317 -0.00023 0.00058 0.00094 0.00214 2.52531 R9 2.04188 0.00009 0.00007 -0.00005 0.00002 2.04190 R10 2.87501 -0.00058 -0.00002 0.00079 0.00103 2.87604 R11 2.04426 0.00021 0.00042 -0.00031 0.00011 2.04437 R12 2.06755 -0.00006 -0.00054 -0.00085 -0.00139 2.06616 R13 2.07390 -0.00030 -0.00062 0.00098 0.00036 2.07426 A1 1.84757 -0.00025 -0.00094 -0.01235 -0.01648 1.83109 A2 1.85661 -0.00008 0.00438 -0.00791 -0.00270 1.85392 A3 1.95553 0.00014 -0.00432 0.01579 0.01271 1.96825 A4 1.92588 0.00059 0.00935 -0.00977 0.00026 1.92614 A5 1.95367 -0.00011 -0.00430 0.01160 0.00845 1.96213 A6 1.92109 -0.00027 -0.00364 0.00107 -0.00318 1.91792 A7 1.80742 -0.00007 0.00045 -0.01287 -0.01497 1.79245 A8 1.94186 -0.00001 -0.00248 0.00393 0.00232 1.94417 A9 1.89897 0.00006 0.00002 0.00866 0.00930 1.90826 A10 1.96221 0.00008 0.00006 0.00403 0.00491 1.96712 A11 1.95175 0.00021 0.00572 -0.00315 0.00326 1.95501 A12 1.89990 -0.00027 -0.00363 -0.00063 -0.00464 1.89526 A13 1.95126 0.00007 -0.00063 -0.00592 -0.00796 1.94331 A14 2.12501 0.00007 0.00269 0.00140 0.00472 2.12973 A15 2.20615 -0.00015 -0.00210 0.00393 0.00247 2.20863 A16 1.95718 0.00060 0.00074 -0.00538 -0.00598 1.95120 A17 2.19253 -0.00037 -0.00186 0.00256 0.00135 2.19388 A18 2.13343 -0.00023 0.00106 0.00273 0.00443 2.13786 A19 1.79781 -0.00052 -0.00201 -0.01300 -0.01743 1.78039 A20 1.96836 0.00028 0.00143 0.00474 0.00709 1.97545 A21 1.88393 -0.00016 -0.00476 0.00227 -0.00211 1.88182 A22 1.97505 -0.00008 -0.00041 0.00991 0.01039 1.98544 A23 1.94583 0.00033 0.00085 -0.00402 -0.00270 1.94313 A24 1.89070 0.00013 0.00429 -0.00053 0.00340 1.89410 D1 -0.32275 -0.00041 -0.00581 -0.12364 -0.12929 -0.45203 D2 -2.43445 -0.00047 -0.00488 -0.12276 -0.12738 -2.56184 D3 1.75570 -0.00017 0.00106 -0.12999 -0.12912 1.62658 D4 1.72625 0.00010 0.00664 -0.14447 -0.13797 1.58827 D5 -0.38545 0.00005 0.00758 -0.14359 -0.13607 -0.52153 D6 -2.47849 0.00034 0.01352 -0.15081 -0.13781 -2.61629 D7 -2.45689 -0.00020 0.00247 -0.13912 -0.13624 -2.59314 D8 1.71459 -0.00026 0.00341 -0.13824 -0.13434 1.58025 D9 -0.37844 0.00004 0.00935 -0.14547 -0.13607 -0.51452 D10 0.31059 0.00027 0.00552 0.12123 0.12645 0.43704 D11 2.44571 -0.00001 0.00451 0.12743 0.13158 2.57729 D12 -1.74945 0.00022 0.00752 0.13118 0.13877 -1.61068 D13 -1.69137 0.00022 -0.00383 0.14187 0.13824 -1.55313 D14 0.44375 -0.00007 -0.00485 0.14807 0.14337 0.58712 D15 2.53178 0.00017 -0.00184 0.15183 0.15056 2.68233 D16 2.44592 0.00021 -0.00277 0.13939 0.13617 2.58210 D17 -1.70214 -0.00007 -0.00378 0.14559 0.14130 -1.56084 D18 0.38588 0.00016 -0.00077 0.14934 0.14849 0.53437 D19 0.22017 0.00032 0.00322 0.08150 0.08440 0.30456 D20 -2.96065 0.00008 0.00208 0.06615 0.06807 -2.89258 D21 2.31807 0.00031 0.00056 0.08036 0.08047 2.39854 D22 -0.86275 0.00008 -0.00059 0.06501 0.06415 -0.79860 D23 -1.82158 0.00018 0.00015 0.08017 0.08050 -1.74109 D24 1.28079 -0.00005 -0.00100 0.06482 0.06418 1.34496 D25 -0.02013 -0.00007 0.00066 -0.00328 -0.00250 -0.02263 D26 3.11128 -0.00034 -0.00314 -0.01260 -0.01553 3.09575 D27 -3.12028 0.00017 0.00172 0.01302 0.01468 -3.10560 D28 0.01112 -0.00010 -0.00208 0.00370 0.00165 0.01278 D29 -0.18748 -0.00023 -0.00420 -0.07540 -0.07927 -0.26675 D30 -2.31810 -0.00019 -0.00442 -0.07807 -0.08208 -2.40017 D31 1.82859 -0.00055 -0.01043 -0.08165 -0.09223 1.73636 D32 2.96390 0.00003 -0.00049 -0.06644 -0.06671 2.89719 D33 0.83329 0.00008 -0.00071 -0.06912 -0.06952 0.76377 D34 -1.30321 -0.00029 -0.00673 -0.07269 -0.07967 -1.38288 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.270125 0.001800 NO RMS Displacement 0.078199 0.001200 NO Predicted change in Energy=-3.093076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720631 -0.646188 -0.133913 2 6 0 0.799142 -0.652921 0.123283 3 6 0 1.187638 0.784824 -0.141643 4 6 0 0.120780 1.589211 -0.117802 5 6 0 -1.164836 0.815359 0.136418 6 1 0 2.217270 1.085398 -0.272236 7 1 0 0.137849 2.664191 -0.238197 8 1 0 -2.001975 1.133811 -0.490669 9 1 0 -1.471057 0.884291 1.188234 10 1 0 -0.852940 -0.895091 -1.192275 11 9 0 -1.415118 -1.577576 0.669166 12 9 0 1.466033 -1.568411 -0.734889 13 1 0 0.990203 -0.945503 1.162828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541397 0.000000 3 C 2.385234 1.512687 0.000000 4 C 2.388564 2.354878 1.336335 0.000000 5 C 1.551295 2.452189 2.369047 1.521935 0.000000 6 H 3.413032 2.277998 1.080529 2.161700 3.417392 7 H 3.421472 3.401647 2.154855 1.081835 2.292489 8 H 2.222052 3.378699 3.227575 2.202841 1.093367 9 H 2.157215 2.941249 2.974411 2.176371 1.097651 10 H 1.095258 2.125727 2.844275 2.876522 2.188229 11 F 1.412350 2.460879 3.607310 3.606501 2.464265 12 F 2.448094 1.421030 2.442777 3.487274 3.655545 13 H 2.167505 1.096706 2.175927 2.969964 2.966201 6 7 8 9 10 6 H 0.000000 7 H 2.611080 0.000000 8 H 4.225173 2.642849 0.000000 9 H 3.972049 2.791295 1.778440 0.000000 10 H 3.767625 3.815811 2.434949 3.035637 0.000000 11 F 4.601295 4.607342 3.006866 2.516615 2.060775 12 F 2.796625 4.463820 4.403263 4.282598 2.457681 13 H 2.773025 3.964754 4.001341 3.067017 2.991025 11 12 13 11 F 0.000000 12 F 3.205072 0.000000 13 H 2.535505 2.053232 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291730 -0.731026 0.312553 2 6 0 -0.520971 0.643203 -0.346878 3 6 0 0.834081 1.303379 -0.219505 4 6 0 1.790654 0.405414 0.034305 5 6 0 1.226796 -1.003461 0.150152 6 1 0 0.972190 2.363320 -0.377604 7 1 0 2.847147 0.618117 0.128890 8 1 0 1.651174 -1.581255 0.975687 9 1 0 1.369132 -1.568287 -0.780198 10 1 0 -0.545883 -0.608762 1.370876 11 9 0 -1.085896 -1.750293 -0.257647 12 9 0 -1.549156 1.369461 0.312448 13 1 0 -0.811274 0.499295 -1.394626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1025332 3.0830990 1.6698836 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.6043997053 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.648630485 A.U. after 15 cycles Convg = 0.3470D-08 -V/T = 2.0078 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 -0.000786669 -0.000438024 -0.000619418 2 6 0.000643062 -0.000488960 -0.000648524 3 6 -0.000045806 0.000639102 0.000881752 4 6 0.000405128 -0.000239715 0.000186697 5 6 -0.000467599 0.000140499 0.000127938 6 1 -0.000094810 0.000016742 -0.000236586 7 1 0.000050906 -0.000018661 -0.000095085 8 1 0.000232693 -0.000167664 -0.000174235 9 1 0.000059274 0.000008486 -0.000086382 10 1 -0.000096406 0.000082692 0.000003941 11 9 0.000350408 0.000345072 0.000310005 12 9 -0.000174777 0.000101220 0.000083766 13 1 -0.000075404 0.000019210 0.000266133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881752 RMS 0.000345169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000440124 RMS 0.000141396 Search for a local minimum. Step number 8 out of a maximum of 81 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 7 8 DE= -1.57D-04 DEPred=-3.09D-04 R= 5.07D-01 SS= 1.41D+00 RLast= 6.39D-01 DXNew= 2.9503D+00 1.9184D+00 Trust test= 5.07D-01 RLast= 6.39D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.01178 0.01352 0.01853 0.03648 Eigenvalues --- 0.03964 0.05547 0.05682 0.06281 0.06521 Eigenvalues --- 0.07341 0.07908 0.08474 0.09364 0.12627 Eigenvalues --- 0.14860 0.15734 0.16029 0.21862 0.22772 Eigenvalues --- 0.27879 0.28335 0.28965 0.31608 0.31824 Eigenvalues --- 0.31905 0.33316 0.34722 0.34852 0.37752 Eigenvalues --- 0.42544 0.53703 0.55201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.14012533D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66671 0.33329 Iteration 1 RMS(Cart)= 0.02923880 RMS(Int)= 0.00042503 Iteration 2 RMS(Cart)= 0.00045841 RMS(Int)= 0.00015895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91282 0.00044 0.00215 0.00281 0.00507 2.91789 R2 2.93152 -0.00001 0.00059 0.00091 0.00160 2.93312 R3 2.06974 -0.00002 0.00005 -0.00067 -0.00062 2.06912 R4 2.66896 -0.00022 -0.00122 0.00347 0.00225 2.67121 R5 2.85856 0.00030 0.00112 -0.00203 -0.00096 2.85761 R6 2.68536 -0.00019 -0.00153 0.00269 0.00116 2.68652 R7 2.07247 0.00023 0.00007 0.00019 0.00026 2.07273 R8 2.52531 -0.00030 -0.00071 -0.00053 -0.00137 2.52394 R9 2.04190 -0.00006 -0.00001 -0.00002 -0.00003 2.04187 R10 2.87604 0.00019 -0.00034 -0.00027 -0.00066 2.87538 R11 2.04437 -0.00001 -0.00004 0.00024 0.00021 2.04458 R12 2.06616 -0.00013 0.00046 -0.00037 0.00009 2.06626 R13 2.07426 -0.00009 -0.00012 -0.00071 -0.00083 2.07343 A1 1.83109 -0.00005 0.00549 -0.00017 0.00598 1.83707 A2 1.85392 0.00009 0.00090 0.00253 0.00326 1.85717 A3 1.96825 -0.00015 -0.00424 -0.00340 -0.00790 1.96034 A4 1.92614 -0.00005 -0.00009 0.00445 0.00420 1.93034 A5 1.96213 -0.00002 -0.00282 -0.00282 -0.00586 1.95627 A6 1.91792 0.00018 0.00106 -0.00015 0.00104 1.91896 A7 1.79245 -0.00004 0.00499 0.00094 0.00646 1.79892 A8 1.94417 -0.00005 -0.00077 -0.00036 -0.00132 1.94285 A9 1.90826 -0.00005 -0.00310 -0.00137 -0.00459 1.90367 A10 1.96712 0.00018 -0.00164 0.00107 -0.00073 1.96640 A11 1.95501 -0.00011 -0.00109 0.00104 -0.00020 1.95481 A12 1.89526 0.00006 0.00155 -0.00128 0.00034 1.89560 A13 1.94331 0.00000 0.00265 0.00001 0.00294 1.94625 A14 2.12973 0.00008 -0.00157 0.00122 -0.00050 2.12923 A15 2.20863 -0.00007 -0.00082 -0.00091 -0.00188 2.20675 A16 1.95120 0.00014 0.00199 0.00153 0.00382 1.95502 A17 2.19388 -0.00013 -0.00045 -0.00139 -0.00198 2.19190 A18 2.13786 -0.00001 -0.00148 -0.00015 -0.00177 2.13610 A19 1.78039 0.00002 0.00581 -0.00051 0.00582 1.78620 A20 1.97545 -0.00019 -0.00236 -0.00013 -0.00268 1.97277 A21 1.88182 0.00008 0.00070 -0.00191 -0.00130 1.88052 A22 1.98544 0.00013 -0.00346 -0.00082 -0.00448 1.98096 A23 1.94313 -0.00016 0.00090 0.00022 0.00106 1.94419 A24 1.89410 0.00010 -0.00113 0.00282 0.00177 1.89586 D1 -0.45203 0.00014 0.04309 0.00368 0.04676 -0.40527 D2 -2.56184 -0.00002 0.04246 0.00204 0.04445 -2.51738 D3 1.62658 -0.00003 0.04303 0.00476 0.04785 1.67443 D4 1.58827 0.00010 0.04599 0.00977 0.05581 1.64408 D5 -0.52153 -0.00006 0.04535 0.00813 0.05350 -0.46803 D6 -2.61629 -0.00007 0.04593 0.01085 0.05689 -2.55940 D7 -2.59314 0.00030 0.04541 0.00927 0.05461 -2.53853 D8 1.58025 0.00013 0.04477 0.00762 0.05230 1.63255 D9 -0.51452 0.00012 0.04535 0.01035 0.05569 -0.45883 D10 0.43704 -0.00009 -0.04215 -0.00263 -0.04469 0.39235 D11 2.57729 -0.00001 -0.04386 -0.00401 -0.04778 2.52951 D12 -1.61068 0.00005 -0.04625 -0.00186 -0.04810 -1.65879 D13 -1.55313 -0.00014 -0.04607 -0.00750 -0.05361 -1.60674 D14 0.58712 -0.00007 -0.04778 -0.00889 -0.05670 0.53042 D15 2.68233 -0.00001 -0.05018 -0.00674 -0.05702 2.62531 D16 2.58210 -0.00032 -0.04539 -0.00857 -0.05386 2.52824 D17 -1.56084 -0.00025 -0.04709 -0.00996 -0.05695 -1.61779 D18 0.53437 -0.00019 -0.04949 -0.00781 -0.05727 0.47710 D19 0.30456 -0.00016 -0.02813 -0.00411 -0.03218 0.27238 D20 -2.89258 0.00004 -0.02269 0.00176 -0.02090 -2.91347 D21 2.39854 -0.00016 -0.02682 -0.00343 -0.03016 2.36838 D22 -0.79860 0.00005 -0.02138 0.00244 -0.01887 -0.81747 D23 -1.74109 -0.00002 -0.02683 -0.00353 -0.03040 -1.77148 D24 1.34496 0.00018 -0.02139 0.00235 -0.01911 1.32585 D25 -0.02263 0.00010 0.00083 0.00285 0.00366 -0.01897 D26 3.09575 0.00015 0.00518 0.00245 0.00759 3.10334 D27 -3.10560 -0.00012 -0.00489 -0.00343 -0.00831 -3.11391 D28 0.01278 -0.00007 -0.00055 -0.00383 -0.00438 0.00840 D29 -0.26675 -0.00005 0.02642 -0.00045 0.02593 -0.24082 D30 -2.40017 0.00010 0.02736 0.00047 0.02776 -2.37241 D31 1.73636 -0.00001 0.03074 -0.00283 0.02796 1.76432 D32 2.89719 -0.00010 0.02223 -0.00005 0.02215 2.91934 D33 0.76377 0.00006 0.02317 0.00088 0.02398 0.78775 D34 -1.38288 -0.00006 0.02655 -0.00242 0.02419 -1.35870 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.106169 0.001800 NO RMS Displacement 0.029207 0.001200 NO Predicted change in Energy=-4.972493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723046 -0.649127 -0.122405 2 6 0 0.803517 -0.654902 0.109450 3 6 0 1.190584 0.787871 -0.125653 4 6 0 0.123442 1.590774 -0.105443 5 6 0 -1.167574 0.817951 0.120944 6 1 0 2.220411 1.092087 -0.245729 7 1 0 0.143077 2.666983 -0.214951 8 1 0 -1.984328 1.131827 -0.534764 9 1 0 -1.504059 0.897086 1.162285 10 1 0 -0.877950 -0.929993 -1.169302 11 9 0 -1.398217 -1.556629 0.725348 12 9 0 1.458038 -1.549718 -0.780483 13 1 0 1.008464 -0.972815 1.139007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544081 0.000000 3 C 2.393106 1.512180 0.000000 4 C 2.394574 2.356213 1.335610 0.000000 5 C 1.552141 2.460615 2.371207 1.521587 0.000000 6 H 3.422130 2.277215 1.080513 2.160011 3.418778 7 H 3.428604 3.402402 2.153209 1.081945 2.291190 8 H 2.220961 3.373350 3.219588 2.199464 1.093416 9 H 2.156660 2.973556 2.988614 2.176486 1.097213 10 H 1.094931 2.130308 2.884284 2.913562 2.191786 11 F 1.413542 2.457657 3.594826 3.593300 2.461124 12 F 2.449747 1.421645 2.442264 3.478436 3.648598 13 H 2.166578 1.096841 2.175442 2.983941 2.996404 6 7 8 9 10 6 H 0.000000 7 H 2.607022 0.000000 8 H 4.214849 2.642884 0.000000 9 H 3.986502 2.782512 1.779252 0.000000 10 H 3.813350 3.858953 2.424420 3.027628 0.000000 11 F 4.588372 4.593327 3.026418 2.494561 2.062292 12 F 2.801126 4.453035 4.370463 4.305254 2.447873 13 H 2.765886 3.978722 4.023410 3.132066 2.981389 11 12 13 11 F 0.000000 12 F 3.228896 0.000000 13 H 2.510790 2.054112 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208453 -0.765088 0.316270 2 6 0 -0.603712 0.573821 -0.343487 3 6 0 0.666836 1.388636 -0.251444 4 6 0 1.723405 0.619047 0.022877 5 6 0 1.336414 -0.843199 0.188109 6 1 0 0.678970 2.453130 -0.436412 7 1 0 2.746661 0.960672 0.105611 8 1 0 1.812933 -1.326123 1.045588 9 1 0 1.568258 -1.422984 -0.714096 10 1 0 -0.504533 -0.691033 1.367805 11 9 0 -0.848509 -1.870989 -0.288224 12 9 0 -1.694949 1.182022 0.335015 13 1 0 -0.898106 0.387734 -1.383566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1020560 3.0651436 1.6749011 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4722891122 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.648678032 A.U. after 15 cycles Convg = 0.3188D-08 -V/T = 2.0078 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 -0.000299649 -0.000214010 0.000172668 2 6 0.000495938 -0.000137706 -0.000101104 3 6 -0.000126183 0.000027993 -0.000225979 4 6 -0.000070525 -0.000023655 -0.000055345 5 6 0.000127849 0.000127710 0.000080488 6 1 0.000002977 -0.000024636 0.000007831 7 1 0.000009628 0.000015996 0.000036718 8 1 -0.000006164 -0.000013078 0.000018345 9 1 0.000031832 -0.000056888 -0.000007116 10 1 -0.000005325 -0.000018553 -0.000012270 11 9 0.000088816 0.000096834 -0.000168996 12 9 -0.000123927 0.000213994 0.000183674 13 1 -0.000125267 0.000005997 0.000071086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495938 RMS 0.000136371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000307517 RMS 0.000062278 Search for a local minimum. Step number 9 out of a maximum of 81 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 6 7 8 9 DE= -4.75D-05 DEPred=-4.97D-05 R= 9.56D-01 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.2264D+00 7.2418D-01 Trust test= 9.56D-01 RLast= 2.41D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.01172 0.01374 0.01840 0.03695 Eigenvalues --- 0.04007 0.05552 0.05738 0.06249 0.06521 Eigenvalues --- 0.07381 0.07942 0.08510 0.09464 0.12732 Eigenvalues --- 0.14959 0.15761 0.16038 0.22083 0.22868 Eigenvalues --- 0.27320 0.28137 0.29574 0.31684 0.31803 Eigenvalues --- 0.31950 0.33332 0.34720 0.34865 0.37590 Eigenvalues --- 0.43586 0.53642 0.55222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.82484652D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77503 0.21083 0.01414 Iteration 1 RMS(Cart)= 0.00600563 RMS(Int)= 0.00002641 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91789 0.00017 -0.00105 0.00093 -0.00011 2.91778 R2 2.93312 0.00005 -0.00033 0.00025 -0.00007 2.93305 R3 2.06912 0.00002 0.00014 0.00011 0.00025 2.06937 R4 2.67121 -0.00021 -0.00056 -0.00051 -0.00107 2.67014 R5 2.85761 -0.00002 0.00026 0.00014 0.00040 2.85801 R6 2.68652 -0.00031 -0.00033 -0.00064 -0.00097 2.68555 R7 2.07273 0.00004 -0.00005 0.00023 0.00018 2.07290 R8 2.52394 -0.00004 0.00028 -0.00025 0.00001 2.52395 R9 2.04187 0.00000 0.00001 -0.00003 -0.00003 2.04185 R10 2.87538 -0.00007 0.00013 -0.00013 -0.00001 2.87537 R11 2.04458 0.00001 -0.00005 0.00004 -0.00001 2.04457 R12 2.06626 -0.00001 0.00000 -0.00008 -0.00008 2.06618 R13 2.07343 -0.00003 0.00018 -0.00011 0.00008 2.07351 A1 1.83707 -0.00010 -0.00111 -0.00061 -0.00163 1.83544 A2 1.85717 0.00004 -0.00069 0.00055 -0.00017 1.85701 A3 1.96034 0.00004 0.00160 -0.00036 0.00121 1.96155 A4 1.93034 0.00003 -0.00095 0.00015 -0.00082 1.92952 A5 1.95627 0.00005 0.00120 -0.00016 0.00101 1.95728 A6 1.91896 -0.00004 -0.00019 0.00044 0.00026 1.91922 A7 1.79892 -0.00001 -0.00124 -0.00014 -0.00131 1.79761 A8 1.94285 0.00002 0.00026 0.00025 0.00049 1.94335 A9 1.90367 -0.00008 0.00090 -0.00117 -0.00029 1.90338 A10 1.96640 -0.00003 0.00009 0.00028 0.00035 1.96675 A11 1.95481 0.00007 0.00000 0.00001 -0.00001 1.95480 A12 1.89560 0.00004 -0.00001 0.00067 0.00067 1.89627 A13 1.94625 0.00004 -0.00055 0.00005 -0.00046 1.94578 A14 2.12923 -0.00006 0.00005 -0.00013 -0.00010 2.12914 A15 2.20675 0.00002 0.00039 0.00010 0.00047 2.20721 A16 1.95502 -0.00002 -0.00077 -0.00001 -0.00075 1.95427 A17 2.19190 -0.00001 0.00043 -0.00012 0.00029 2.19218 A18 2.13610 0.00002 0.00033 0.00014 0.00045 2.13655 A19 1.78620 0.00007 -0.00106 0.00020 -0.00080 1.78541 A20 1.97277 -0.00002 0.00050 -0.00039 0.00009 1.97286 A21 1.88052 -0.00005 0.00032 -0.00021 0.00010 1.88063 A22 1.98096 -0.00004 0.00086 -0.00016 0.00068 1.98164 A23 1.94419 0.00002 -0.00020 0.00009 -0.00012 1.94407 A24 1.89586 0.00002 -0.00045 0.00043 0.00000 1.89586 D1 -0.40527 -0.00003 -0.00869 -0.00098 -0.00968 -0.41495 D2 -2.51738 0.00000 -0.00820 -0.00136 -0.00956 -2.52694 D3 1.67443 0.00000 -0.00894 -0.00158 -0.01051 1.66392 D4 1.64408 -0.00003 -0.01060 -0.00085 -0.01145 1.63263 D5 -0.46803 0.00000 -0.01011 -0.00123 -0.01134 -0.47937 D6 -2.55940 0.00000 -0.01085 -0.00145 -0.01229 -2.57169 D7 -2.53853 -0.00004 -0.01036 -0.00017 -0.01054 -2.54906 D8 1.63255 -0.00001 -0.00987 -0.00054 -0.01042 1.62213 D9 -0.45883 -0.00001 -0.01060 -0.00077 -0.01137 -0.47020 D10 0.39235 0.00003 0.00827 0.00089 0.00916 0.40151 D11 2.52951 0.00002 0.00889 0.00062 0.00952 2.53903 D12 -1.65879 0.00000 0.00886 0.00078 0.00963 -1.64916 D13 -1.60674 0.00003 0.01011 0.00051 0.01061 -1.59613 D14 0.53042 0.00002 0.01073 0.00024 0.01097 0.54139 D15 2.62531 0.00000 0.01070 0.00040 0.01108 2.63639 D16 2.52824 0.00004 0.01019 -0.00005 0.01015 2.53839 D17 -1.61779 0.00002 0.01081 -0.00032 0.01051 -1.60728 D18 0.47710 0.00000 0.01079 -0.00016 0.01062 0.48772 D19 0.27238 0.00005 0.00605 0.00086 0.00692 0.27930 D20 -2.91347 -0.00002 0.00374 0.00119 0.00493 -2.90854 D21 2.36838 0.00005 0.00565 0.00122 0.00688 2.37526 D22 -0.81747 -0.00002 0.00334 0.00155 0.00489 -0.81258 D23 -1.77148 0.00013 0.00570 0.00232 0.00801 -1.76347 D24 1.32585 0.00006 0.00339 0.00264 0.00602 1.33188 D25 -0.01897 -0.00003 -0.00079 -0.00027 -0.00106 -0.02003 D26 3.10334 -0.00007 -0.00149 -0.00038 -0.00187 3.10147 D27 -3.11391 0.00005 0.00166 -0.00061 0.00105 -3.11285 D28 0.00840 0.00001 0.00096 -0.00071 0.00025 0.00865 D29 -0.24082 -0.00002 -0.00471 -0.00052 -0.00524 -0.24606 D30 -2.37241 -0.00003 -0.00508 -0.00009 -0.00519 -2.37760 D31 1.76432 -0.00004 -0.00499 -0.00061 -0.00560 1.75873 D32 2.91934 0.00002 -0.00404 -0.00041 -0.00446 2.91488 D33 0.78775 0.00001 -0.00441 0.00001 -0.00441 0.78334 D34 -1.35870 0.00000 -0.00431 -0.00051 -0.00482 -1.36351 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.021067 0.001800 NO RMS Displacement 0.006009 0.001200 NO Predicted change in Energy=-3.123277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722797 -0.648803 -0.125076 2 6 0 0.802895 -0.654563 0.112064 3 6 0 1.189999 0.787423 -0.129086 4 6 0 0.123001 1.590501 -0.107740 5 6 0 -1.166855 0.817388 0.124168 6 1 0 2.219731 1.090833 -0.251849 7 1 0 0.142206 2.666524 -0.219100 8 1 0 -1.987603 1.132260 -0.525981 9 1 0 -1.497223 0.894090 1.167690 10 1 0 -0.873598 -0.923069 -1.174457 11 9 0 -1.401336 -1.560781 0.714200 12 9 0 1.460215 -1.553536 -0.770771 13 1 0 1.003724 -0.966875 1.144242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544022 0.000000 3 C 2.391976 1.512391 0.000000 4 C 2.393774 2.356031 1.335617 0.000000 5 C 1.552104 2.459004 2.370611 1.521583 0.000000 6 H 3.420655 2.277338 1.080498 2.160258 3.418352 7 H 3.427603 3.402322 2.153368 1.081941 2.291457 8 H 2.220956 3.374421 3.220806 2.199899 1.093373 9 H 2.156733 2.967022 2.985661 2.176427 1.097253 10 H 1.095063 2.130225 2.876981 2.906738 2.191259 11 F 1.412977 2.458136 3.597251 3.595798 2.461464 12 F 2.449695 1.421134 2.442308 3.480333 3.650164 13 H 2.166383 1.096934 2.175690 2.980487 2.989241 6 7 8 9 10 6 H 0.000000 7 H 2.607678 0.000000 8 H 4.216459 2.642768 0.000000 9 H 3.983660 2.784319 1.779247 0.000000 10 H 3.804694 3.850941 2.426088 3.029295 0.000000 11 F 4.590908 4.596050 3.022289 2.498247 2.062088 12 F 2.799792 4.455379 4.377313 4.300575 2.450946 13 H 2.768015 3.975236 4.017966 3.117448 2.983727 11 12 13 11 F 0.000000 12 F 3.223921 0.000000 13 H 2.514354 2.054223 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230701 -0.757795 0.316010 2 6 0 -0.583988 0.592658 -0.343890 3 6 0 0.710400 1.368578 -0.244719 4 6 0 1.742831 0.565312 0.024951 5 6 0 1.310201 -0.885177 0.180279 6 1 0 0.754740 2.433230 -0.423681 7 1 0 2.776163 0.874579 0.109650 8 1 0 1.774371 -1.390546 1.031521 9 1 0 1.519300 -1.464528 -0.727793 10 1 0 -0.518073 -0.671808 1.369189 11 9 0 -0.909574 -1.843040 -0.282219 12 9 0 -1.659371 1.232106 0.330111 13 1 0 -0.878446 0.416020 -1.385695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1006847 3.0705225 1.6738364 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5042327641 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5099220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -391.648688424 A.U. after 12 cycles Convg = 0.4027D-08 -V/T = 2.0078 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 -0.000118007 -0.000017491 -0.000018131 2 6 0.000173178 -0.000086319 -0.000115351 3 6 0.000045064 0.000013217 -0.000018804 4 6 -0.000072049 -0.000028682 -0.000046203 5 6 0.000015699 0.000115004 0.000054402 6 1 0.000001510 -0.000005693 -0.000021346 7 1 0.000002184 -0.000002998 0.000003235 8 1 0.000000535 -0.000008158 0.000007004 9 1 0.000016452 -0.000039653 -0.000008952 10 1 -0.000002065 -0.000020735 0.000042889 11 9 0.000023637 -0.000011842 0.000000282 12 9 -0.000043305 0.000078889 0.000095649 13 1 -0.000042830 0.000014461 0.000025326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173178 RMS 0.000054984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129587 RMS 0.000024399 Search for a local minimum. Step number 10 out of a maximum of 81 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 6 7 8 9 10 DE= -1.04D-05 DEPred=-3.12D-06 R= 3.33D+00 SS= 1.41D+00 RLast= 4.92D-02 DXNew= 3.2264D+00 1.4745D-01 Trust test= 3.33D+00 RLast= 4.92D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.01167 0.01373 0.01822 0.03713 Eigenvalues --- 0.03813 0.05538 0.05748 0.06185 0.06571 Eigenvalues --- 0.07339 0.07864 0.08491 0.09399 0.12668 Eigenvalues --- 0.14841 0.15764 0.16035 0.22222 0.22695 Eigenvalues --- 0.26032 0.28090 0.29561 0.31689 0.31812 Eigenvalues --- 0.31940 0.33330 0.34722 0.34867 0.37407 Eigenvalues --- 0.43266 0.53648 0.55080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.09202053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46144 -0.39371 -0.04502 -0.02271 Iteration 1 RMS(Cart)= 0.00267562 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91778 0.00008 0.00015 0.00008 0.00021 2.91799 R2 2.93305 0.00004 0.00004 0.00007 0.00010 2.93315 R3 2.06937 -0.00003 0.00007 -0.00013 -0.00006 2.06931 R4 2.67014 -0.00001 -0.00026 -0.00004 -0.00030 2.66984 R5 2.85801 0.00001 0.00004 0.00012 0.00016 2.85817 R6 2.68555 -0.00013 -0.00026 -0.00028 -0.00054 2.68501 R7 2.07290 0.00001 0.00009 -0.00001 0.00009 2.07299 R8 2.52395 0.00004 -0.00004 0.00015 0.00012 2.52407 R9 2.04185 0.00000 -0.00001 0.00002 0.00000 2.04185 R10 2.87537 -0.00003 -0.00002 -0.00002 -0.00004 2.87534 R11 2.04457 0.00000 0.00001 -0.00004 -0.00003 2.04454 R12 2.06618 0.00000 -0.00006 0.00001 -0.00005 2.06612 R13 2.07351 -0.00002 -0.00001 -0.00003 -0.00004 2.07347 A1 1.83544 -0.00003 -0.00072 -0.00002 -0.00081 1.83463 A2 1.85701 0.00001 0.00008 -0.00001 0.00009 1.85710 A3 1.96155 -0.00001 0.00031 -0.00018 0.00015 1.96170 A4 1.92952 0.00002 -0.00009 0.00013 0.00005 1.92957 A5 1.95728 0.00002 0.00026 0.00018 0.00046 1.95774 A6 1.91922 -0.00001 0.00012 -0.00011 0.00000 1.91922 A7 1.79761 0.00001 -0.00051 0.00011 -0.00044 1.79716 A8 1.94335 0.00002 0.00019 0.00034 0.00055 1.94389 A9 1.90338 -0.00004 -0.00023 -0.00035 -0.00057 1.90281 A10 1.96675 -0.00001 0.00022 0.00012 0.00036 1.96710 A11 1.95480 0.00001 0.00005 -0.00026 -0.00019 1.95460 A12 1.89627 0.00001 0.00023 0.00003 0.00025 1.89653 A13 1.94578 -0.00002 -0.00019 -0.00017 -0.00039 1.94539 A14 2.12914 0.00000 0.00003 0.00005 0.00009 2.12922 A15 2.20721 0.00002 0.00015 0.00013 0.00029 2.20750 A16 1.95427 0.00002 -0.00022 0.00013 -0.00012 1.95415 A17 2.19218 -0.00002 0.00003 -0.00005 -0.00001 2.19217 A18 2.13655 -0.00001 0.00019 -0.00009 0.00011 2.13666 A19 1.78541 0.00001 -0.00037 -0.00005 -0.00047 1.78494 A20 1.97286 0.00000 0.00002 -0.00001 0.00003 1.97289 A21 1.88063 -0.00003 -0.00009 -0.00024 -0.00032 1.88031 A22 1.98164 0.00000 0.00025 0.00006 0.00033 1.98197 A23 1.94407 0.00002 -0.00005 0.00025 0.00021 1.94428 A24 1.89586 0.00001 0.00019 -0.00003 0.00016 1.89602 D1 -0.41495 -0.00001 -0.00423 0.00009 -0.00414 -0.41909 D2 -2.52694 -0.00001 -0.00429 -0.00029 -0.00458 -2.53152 D3 1.66392 -0.00001 -0.00454 -0.00031 -0.00486 1.65906 D4 1.63263 0.00001 -0.00464 0.00022 -0.00442 1.62821 D5 -0.47937 0.00000 -0.00470 -0.00016 -0.00486 -0.48422 D6 -2.57169 0.00001 -0.00495 -0.00018 -0.00514 -2.57683 D7 -2.54906 -0.00001 -0.00426 -0.00002 -0.00427 -2.55333 D8 1.62213 -0.00001 -0.00432 -0.00040 -0.00471 1.61742 D9 -0.47020 -0.00001 -0.00457 -0.00042 -0.00499 -0.47519 D10 0.40151 0.00001 0.00407 0.00011 0.00418 0.40569 D11 2.53903 0.00001 0.00414 0.00015 0.00429 2.54332 D12 -1.64916 0.00000 0.00434 -0.00005 0.00429 -1.64487 D13 -1.59613 0.00001 0.00441 0.00007 0.00448 -1.59164 D14 0.54139 0.00000 0.00448 0.00011 0.00459 0.54598 D15 2.63639 0.00000 0.00467 -0.00009 0.00459 2.64098 D16 2.53839 0.00000 0.00413 -0.00001 0.00411 2.54250 D17 -1.60728 -0.00001 0.00420 0.00002 0.00422 -1.60306 D18 0.48772 -0.00001 0.00440 -0.00017 0.00422 0.49194 D19 0.27930 0.00000 0.00293 -0.00034 0.00258 0.28188 D20 -2.90854 -0.00001 0.00241 -0.00010 0.00230 -2.90624 D21 2.37526 0.00003 0.00296 0.00019 0.00315 2.37841 D22 -0.81258 0.00001 0.00244 0.00044 0.00287 -0.80971 D23 -1.76347 0.00004 0.00347 0.00013 0.00360 -1.75987 D24 1.33188 0.00003 0.00294 0.00037 0.00332 1.33519 D25 -0.02003 0.00001 -0.00030 0.00046 0.00016 -0.01987 D26 3.10147 -0.00002 -0.00070 -0.00005 -0.00074 3.10072 D27 -3.11285 0.00002 0.00026 0.00021 0.00047 -3.11239 D28 0.00865 0.00000 -0.00015 -0.00030 -0.00044 0.00821 D29 -0.24606 -0.00002 -0.00246 -0.00036 -0.00282 -0.24888 D30 -2.37760 -0.00001 -0.00238 -0.00035 -0.00272 -2.38033 D31 1.75873 -0.00004 -0.00278 -0.00056 -0.00335 1.75538 D32 2.91488 0.00001 -0.00207 0.00013 -0.00194 2.91294 D33 0.78334 0.00001 -0.00199 0.00013 -0.00185 0.78150 D34 -1.36351 -0.00001 -0.00239 -0.00007 -0.00247 -1.36598 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-3.593967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722827 -0.648579 -0.126482 2 6 0 0.802616 -0.654360 0.112983 3 6 0 1.189911 0.787283 -0.130442 4 6 0 0.122812 1.590329 -0.108922 5 6 0 -1.166584 0.817275 0.125593 6 1 0 2.219596 1.090360 -0.254430 7 1 0 0.141870 2.666266 -0.220989 8 1 0 -1.989139 1.132686 -0.521959 9 1 0 -1.494072 0.892401 1.170115 10 1 0 -0.872022 -0.920276 -1.176730 11 9 0 -1.402433 -1.562593 0.709444 12 9 0 1.461476 -1.555246 -0.766287 13 1 0 1.001153 -0.964152 1.146411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544135 0.000000 3 C 2.391712 1.512477 0.000000 4 C 2.393350 2.355844 1.335682 0.000000 5 C 1.552157 2.458376 2.370553 1.521562 0.000000 6 H 3.420254 2.277471 1.080499 2.160473 3.418363 7 H 3.427074 3.402158 2.153409 1.081926 2.291493 8 H 2.221003 3.374993 3.221638 2.200085 1.093346 9 H 2.156526 2.963911 2.984336 2.176546 1.097233 10 H 1.095034 2.130371 2.874377 2.903971 2.191323 11 F 1.412819 2.458229 3.598273 3.596806 2.461763 12 F 2.450016 1.420848 2.442435 3.481206 3.651165 13 H 2.166092 1.096979 2.175662 2.978711 2.985739 6 7 8 9 10 6 H 0.000000 7 H 2.607977 0.000000 8 H 4.217442 2.642660 0.000000 9 H 3.982442 2.785332 1.779310 0.000000 10 H 3.801499 3.847688 2.427206 3.029922 0.000000 11 F 4.591983 4.597154 3.020779 2.499522 2.061931 12 F 2.799281 4.456443 4.380802 4.298359 2.452930 13 H 2.769111 3.973423 4.015226 3.110225 2.984576 11 12 13 11 F 0.000000 12 F 3.221772 0.000000 13 H 2.515214 2.054191 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237383 -0.755440 0.316194 2 6 0 -0.577422 0.598513 -0.343760 3 6 0 0.724139 1.362162 -0.241949 4 6 0 1.748687 0.548172 0.025942 5 6 0 1.301868 -0.898465 0.176759 6 1 0 0.778566 2.426798 -0.418210 7 1 0 2.784985 0.847107 0.111321 8 1 0 1.762466 -1.411915 1.025066 9 1 0 1.502668 -1.476509 -0.733990 10 1 0 -0.521319 -0.665792 1.369969 11 9 0 -0.929153 -1.833581 -0.279728 12 9 0 -1.648140 1.247609 0.327839 13 1 0 -0.871055 0.424403 -1.386271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999862 3.0726944 1.6733023 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5120088207 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=5099220. SCF Done: E(RB3LYP) = -391.648689000 A.U. after 9 cycles Convg = 0.9136D-08 -V/T = 2.0078 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 0.000039792 0.000031775 -0.000027126 2 6 0.000011153 -0.000061847 -0.000043192 3 6 -0.000007321 0.000006837 -0.000001477 4 6 0.000010786 0.000005833 0.000031022 5 6 -0.000003254 -0.000002574 -0.000039026 6 1 -0.000009520 0.000005339 -0.000023296 7 1 -0.000004761 0.000001885 -0.000016935 8 1 -0.000002386 -0.000001666 0.000006830 9 1 0.000008368 0.000008716 0.000008378 10 1 -0.000015914 -0.000003831 0.000014578 11 9 -0.000006090 -0.000019775 0.000048737 12 9 -0.000023784 0.000024278 0.000029125 13 1 0.000002931 0.000005029 0.000012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061847 RMS 0.000021850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044490 RMS 0.000009479 Search for a local minimum. Step number 11 out of a maximum of 81 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 6 7 8 9 10 11 DE= -5.76D-07 DEPred=-3.59D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.15D-02 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.01142 0.01383 0.01804 0.03478 Eigenvalues --- 0.03757 0.05525 0.05750 0.06141 0.06582 Eigenvalues --- 0.07307 0.07820 0.08496 0.09374 0.12705 Eigenvalues --- 0.14732 0.15769 0.16075 0.22295 0.22734 Eigenvalues --- 0.25465 0.28079 0.29595 0.31665 0.31812 Eigenvalues --- 0.31901 0.33280 0.34728 0.34863 0.37277 Eigenvalues --- 0.43242 0.53540 0.54386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.44628334D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87558 0.21560 -0.06179 -0.02811 -0.00128 Iteration 1 RMS(Cart)= 0.00055174 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91799 -0.00001 0.00010 -0.00006 0.00004 2.91804 R2 2.93315 0.00000 0.00003 0.00002 0.00004 2.93320 R3 2.06931 0.00000 0.00001 -0.00004 -0.00003 2.06929 R4 2.66984 0.00004 0.00001 0.00010 0.00011 2.66995 R5 2.85817 0.00002 -0.00002 0.00003 0.00002 2.85818 R6 2.68501 -0.00004 0.00002 -0.00008 -0.00006 2.68495 R7 2.07299 0.00001 0.00001 0.00001 0.00002 2.07301 R8 2.52407 0.00000 -0.00005 0.00003 -0.00002 2.52406 R9 2.04185 -0.00001 0.00000 -0.00001 -0.00001 2.04184 R10 2.87534 -0.00001 -0.00001 -0.00004 -0.00005 2.87529 R11 2.04454 0.00000 0.00001 0.00000 0.00001 2.04456 R12 2.06612 0.00000 0.00000 0.00000 0.00000 2.06613 R13 2.07347 0.00000 -0.00001 0.00001 0.00000 2.07347 A1 1.83463 0.00001 0.00011 0.00004 0.00013 1.83477 A2 1.85710 0.00001 0.00007 0.00007 0.00014 1.85723 A3 1.96170 -0.00001 -0.00013 -0.00008 -0.00021 1.96150 A4 1.92957 -0.00001 0.00004 0.00004 0.00008 1.92966 A5 1.95774 0.00000 -0.00013 0.00002 -0.00011 1.95763 A6 1.91922 0.00000 0.00005 -0.00007 -0.00002 1.91920 A7 1.79716 -0.00001 0.00011 -0.00003 0.00007 1.79723 A8 1.94389 0.00000 -0.00006 0.00008 0.00002 1.94392 A9 1.90281 0.00000 -0.00008 -0.00007 -0.00015 1.90266 A10 1.96710 0.00001 -0.00003 0.00004 0.00002 1.96712 A11 1.95460 0.00000 0.00002 -0.00003 0.00000 1.95460 A12 1.89653 0.00000 0.00003 0.00000 0.00003 1.89656 A13 1.94539 0.00001 0.00008 0.00000 0.00008 1.94547 A14 2.12922 0.00001 -0.00003 0.00004 0.00001 2.12924 A15 2.20750 -0.00001 -0.00005 -0.00005 -0.00009 2.20741 A16 1.95415 -0.00001 0.00005 0.00000 0.00005 1.95420 A17 2.19217 0.00001 -0.00003 0.00003 0.00000 2.19217 A18 2.13666 0.00000 -0.00002 -0.00002 -0.00004 2.13662 A19 1.78494 0.00000 0.00013 0.00002 0.00014 1.78509 A20 1.97289 0.00000 -0.00007 0.00009 0.00003 1.97292 A21 1.88031 0.00000 0.00001 -0.00011 -0.00010 1.88021 A22 1.98197 0.00000 -0.00010 0.00006 -0.00004 1.98193 A23 1.94428 -0.00001 -0.00001 -0.00005 -0.00005 1.94423 A24 1.89602 0.00000 0.00004 -0.00002 0.00002 1.89603 D1 -0.41909 0.00001 0.00084 -0.00002 0.00083 -0.41826 D2 -2.53152 0.00000 0.00084 -0.00009 0.00076 -2.53077 D3 1.65906 0.00000 0.00089 -0.00009 0.00079 1.65985 D4 1.62821 0.00001 0.00097 0.00008 0.00105 1.62926 D5 -0.48422 0.00000 0.00097 0.00001 0.00098 -0.48325 D6 -2.57683 0.00000 0.00101 0.00000 0.00101 -2.57582 D7 -2.55333 0.00001 0.00100 -0.00001 0.00099 -2.55234 D8 1.61742 0.00000 0.00100 -0.00008 0.00092 1.61834 D9 -0.47519 0.00000 0.00105 -0.00009 0.00096 -0.47423 D10 0.40569 0.00000 -0.00084 -0.00013 -0.00096 0.40473 D11 2.54332 0.00000 -0.00090 0.00000 -0.00090 2.54242 D12 -1.64487 0.00001 -0.00089 -0.00004 -0.00093 -1.64580 D13 -1.59164 -0.00001 -0.00099 -0.00024 -0.00123 -1.59288 D14 0.54598 0.00000 -0.00105 -0.00011 -0.00117 0.54481 D15 2.64098 0.00000 -0.00104 -0.00016 -0.00120 2.63978 D16 2.54250 -0.00001 -0.00099 -0.00019 -0.00119 2.54131 D17 -1.60306 0.00000 -0.00106 -0.00007 -0.00113 -1.60419 D18 0.49194 0.00000 -0.00105 -0.00011 -0.00116 0.49078 D19 0.28188 0.00000 -0.00053 0.00019 -0.00034 0.28154 D20 -2.90624 0.00000 -0.00036 0.00006 -0.00031 -2.90655 D21 2.37841 0.00000 -0.00055 0.00029 -0.00026 2.37814 D22 -0.80971 0.00000 -0.00038 0.00016 -0.00023 -0.80994 D23 -1.75987 0.00000 -0.00051 0.00030 -0.00021 -1.76008 D24 1.33519 0.00001 -0.00034 0.00017 -0.00017 1.33502 D25 -0.01987 -0.00001 -0.00001 -0.00029 -0.00031 -0.02018 D26 3.10072 0.00000 0.00013 -0.00006 0.00007 3.10079 D27 -3.11239 -0.00001 -0.00019 -0.00016 -0.00035 -3.11273 D28 0.00821 0.00000 -0.00005 0.00008 0.00003 0.00824 D29 -0.24888 0.00001 0.00053 0.00027 0.00081 -0.24808 D30 -2.38033 0.00000 0.00058 0.00012 0.00070 -2.37963 D31 1.75538 0.00001 0.00061 0.00014 0.00075 1.75613 D32 2.91294 0.00000 0.00040 0.00004 0.00044 2.91338 D33 0.78150 -0.00001 0.00044 -0.00011 0.00033 0.78183 D34 -1.36598 0.00000 0.00048 -0.00009 0.00038 -1.36560 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-4.657256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722837 -0.648634 -0.126303 2 6 0 0.802701 -0.654421 0.112707 3 6 0 1.189944 0.787322 -0.130254 4 6 0 0.122878 1.590391 -0.108544 5 6 0 -1.166616 0.817330 0.125239 6 1 0 2.219608 1.090492 -0.254137 7 1 0 0.141973 2.666363 -0.220345 8 1 0 -1.988772 1.132718 -0.522835 9 1 0 -1.494706 0.892572 1.169563 10 1 0 -0.872524 -0.920980 -1.176299 11 9 0 -1.402053 -1.562203 0.710522 12 9 0 1.461353 -1.554968 -0.767012 13 1 0 1.001408 -0.964588 1.146002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544159 0.000000 3 C 2.391803 1.512485 0.000000 4 C 2.393488 2.355906 1.335672 0.000000 5 C 1.552180 2.458539 2.370559 1.521536 0.000000 6 H 3.420364 2.277482 1.080494 2.160411 3.418341 7 H 3.427236 3.402219 2.153405 1.081933 2.291453 8 H 2.221046 3.374922 3.221437 2.200038 1.093348 9 H 2.156471 2.964492 2.984618 2.176485 1.097232 10 H 1.095020 2.130485 2.875114 2.904808 2.191395 11 F 1.412876 2.458128 3.598003 3.596545 2.461740 12 F 2.450028 1.420814 2.442427 3.481146 3.651045 13 H 2.166013 1.096990 2.175675 2.978862 2.986221 6 7 8 9 10 6 H 0.000000 7 H 2.607888 0.000000 8 H 4.217161 2.642658 0.000000 9 H 3.982741 2.785120 1.779321 0.000000 10 H 3.802326 3.848647 2.427077 3.029711 0.000000 11 F 4.591709 4.596880 3.021260 2.499045 2.061956 12 F 2.799366 4.456371 4.380256 4.298727 2.452843 13 H 2.769071 3.973580 4.015580 3.111299 2.984394 11 12 13 11 F 0.000000 12 F 3.222150 0.000000 13 H 2.514640 2.054196 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235408 -0.756139 0.316308 2 6 0 -0.579269 0.596874 -0.343649 3 6 0 0.720268 1.364057 -0.242418 4 6 0 1.747111 0.553013 0.025577 5 6 0 1.304330 -0.894721 0.177519 6 1 0 0.771810 2.428764 -0.419079 7 1 0 2.782597 0.854855 0.110662 8 1 0 1.766181 -1.406115 1.026389 9 1 0 1.507051 -1.472940 -0.732692 10 1 0 -0.520161 -0.667665 1.369948 11 9 0 -0.923720 -1.836177 -0.280320 12 9 0 -1.651492 1.243161 0.328185 13 1 0 -0.872760 0.421743 -1.386040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999989 3.0723760 1.6733955 Standard basis: 3-21G (6D, 7F) There are 75 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 123 primitive gaussians, 75 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5101669211 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 75 NBsUse= 75 1.00D-06 NBFU= 75 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=5099220. SCF Done: E(RB3LYP) = -391.648689115 A.U. after 8 cycles Convg = 0.4185D-08 -V/T = 2.0078 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 0.000023513 0.000020647 -0.000006796 2 6 0.000001876 -0.000024645 -0.000031436 3 6 -0.000002416 0.000006283 -0.000000357 4 6 0.000004946 -0.000003074 -0.000009169 5 6 0.000000140 -0.000007891 -0.000000177 6 1 -0.000001749 0.000002090 -0.000015317 7 1 -0.000002243 -0.000001788 -0.000012853 8 1 -0.000002131 -0.000002280 0.000006952 9 1 0.000001166 0.000006474 0.000007318 10 1 -0.000010651 -0.000006670 0.000009686 11 9 -0.000005750 -0.000009767 0.000030708 12 9 -0.000012750 0.000012130 0.000016917 13 1 0.000006048 0.000008491 0.000004524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031436 RMS 0.000011842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024196 RMS 0.000004457 Search for a local minimum. Step number 12 out of a maximum of 81 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 6 7 8 9 10 11 12 DE= -1.15D-07 DEPred=-4.66D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 4.65D-03 DXMaxT set to 1.92D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.01132 0.01400 0.01801 0.03186 Eigenvalues --- 0.03951 0.05491 0.05593 0.06216 0.06577 Eigenvalues --- 0.07320 0.07824 0.08557 0.09379 0.12858 Eigenvalues --- 0.14668 0.15730 0.16051 0.22560 0.22807 Eigenvalues --- 0.25460 0.28097 0.29146 0.31610 0.31769 Eigenvalues --- 0.31956 0.33246 0.34768 0.34863 0.37105 Eigenvalues --- 0.43306 0.49271 0.53515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.73081778D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15853 -0.11189 -0.06999 0.02775 -0.00440 Iteration 1 RMS(Cart)= 0.00024462 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91804 -0.00001 0.00004 -0.00003 0.00001 2.91805 R2 2.93320 0.00000 0.00002 -0.00002 0.00000 2.93320 R3 2.06929 0.00000 -0.00002 0.00001 -0.00001 2.06928 R4 2.66995 0.00002 0.00004 0.00003 0.00007 2.67002 R5 2.85818 0.00000 0.00000 0.00001 0.00001 2.85819 R6 2.68495 -0.00002 -0.00001 -0.00005 -0.00006 2.68489 R7 2.07301 0.00000 0.00000 0.00001 0.00001 2.07303 R8 2.52406 -0.00001 0.00000 -0.00001 -0.00002 2.52404 R9 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R10 2.87529 0.00000 -0.00001 0.00000 -0.00001 2.87528 R11 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 R12 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R13 2.07347 0.00000 -0.00001 0.00002 0.00001 2.07348 A1 1.83477 0.00000 0.00005 0.00001 0.00006 1.83482 A2 1.85723 0.00000 0.00004 0.00004 0.00009 1.85732 A3 1.96150 0.00000 -0.00009 0.00001 -0.00008 1.96142 A4 1.92966 0.00000 0.00005 -0.00001 0.00004 1.92970 A5 1.95763 0.00000 -0.00004 -0.00002 -0.00007 1.95756 A6 1.91920 0.00000 0.00000 -0.00002 -0.00002 1.91918 A7 1.79723 0.00000 0.00005 0.00000 0.00005 1.79728 A8 1.94392 0.00000 0.00001 0.00003 0.00004 1.94396 A9 1.90266 0.00000 -0.00006 -0.00003 -0.00009 1.90257 A10 1.96712 0.00000 0.00001 0.00001 0.00002 1.96714 A11 1.95460 0.00000 -0.00001 -0.00004 -0.00005 1.95455 A12 1.89656 0.00000 0.00000 0.00002 0.00002 1.89658 A13 1.94547 0.00000 0.00002 0.00000 0.00002 1.94549 A14 2.12924 0.00000 0.00001 0.00000 0.00001 2.12925 A15 2.20741 0.00000 -0.00002 -0.00001 -0.00003 2.20738 A16 1.95420 0.00000 0.00004 -0.00001 0.00003 1.95423 A17 2.19217 0.00000 -0.00002 0.00000 -0.00001 2.19216 A18 2.13662 0.00000 -0.00002 0.00000 -0.00002 2.13661 A19 1.78509 0.00000 0.00005 0.00000 0.00005 1.78513 A20 1.97292 0.00000 -0.00001 0.00001 0.00000 1.97292 A21 1.88021 0.00000 -0.00004 0.00003 -0.00001 1.88020 A22 1.98193 0.00000 -0.00003 -0.00001 -0.00004 1.98189 A23 1.94423 0.00000 0.00001 0.00002 0.00003 1.94425 A24 1.89603 0.00000 0.00002 -0.00004 -0.00002 1.89601 D1 -0.41826 0.00000 0.00037 0.00002 0.00039 -0.41787 D2 -2.53077 0.00000 0.00033 -0.00001 0.00032 -2.53045 D3 1.65985 0.00000 0.00036 -0.00003 0.00032 1.66017 D4 1.62926 0.00000 0.00047 0.00003 0.00051 1.62976 D5 -0.48325 0.00000 0.00043 0.00000 0.00043 -0.48282 D6 -2.57582 0.00000 0.00046 -0.00002 0.00044 -2.57538 D7 -2.55234 0.00000 0.00044 0.00004 0.00048 -2.55186 D8 1.61834 0.00000 0.00040 0.00001 0.00041 1.61875 D9 -0.47423 0.00000 0.00043 -0.00002 0.00041 -0.47381 D10 0.40473 0.00000 -0.00037 0.00000 -0.00037 0.40436 D11 2.54242 0.00000 -0.00038 -0.00001 -0.00039 2.54203 D12 -1.64580 0.00000 -0.00038 -0.00003 -0.00042 -1.64621 D13 -1.59288 0.00000 -0.00047 -0.00005 -0.00052 -1.59340 D14 0.54481 0.00000 -0.00048 -0.00006 -0.00054 0.54427 D15 2.63978 0.00000 -0.00049 -0.00008 -0.00057 2.63922 D16 2.54131 0.00000 -0.00047 0.00000 -0.00047 2.54084 D17 -1.60419 0.00000 -0.00048 -0.00001 -0.00049 -1.60468 D18 0.49078 0.00000 -0.00049 -0.00003 -0.00052 0.49026 D19 0.28154 0.00000 -0.00024 -0.00004 -0.00027 0.28126 D20 -2.90655 0.00000 -0.00015 -0.00010 -0.00025 -2.90680 D21 2.37814 0.00000 -0.00019 0.00001 -0.00018 2.37796 D22 -0.80994 0.00000 -0.00010 -0.00006 -0.00016 -0.81010 D23 -1.76008 0.00000 -0.00019 0.00001 -0.00017 -1.76025 D24 1.33502 0.00000 -0.00010 -0.00005 -0.00015 1.33488 D25 -0.02018 0.00000 0.00000 0.00004 0.00004 -0.02014 D26 3.10079 0.00000 0.00005 -0.00003 0.00002 3.10081 D27 -3.11273 0.00000 -0.00009 0.00010 0.00001 -3.11272 D28 0.00824 0.00000 -0.00004 0.00003 -0.00001 0.00823 D29 -0.24808 0.00000 0.00023 -0.00002 0.00022 -0.24786 D30 -2.37963 0.00000 0.00023 -0.00002 0.00020 -2.37942 D31 1.75613 0.00000 0.00022 0.00002 0.00024 1.75637 D32 2.91338 0.00000 0.00018 0.00005 0.00023 2.91361 D33 0.78183 0.00000 0.00018 0.00004 0.00022 0.78205 D34 -1.36560 0.00000 0.00016 0.00009 0.00025 -1.36535 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-6.814056D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5522 -DE/DX = 0.0 ! ! R3 R(1,10) 1.095 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4129 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5125 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4208 -DE/DX = 0.0 ! ! R7 R(2,13) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3357 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0805 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5215 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0819 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.1243 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.4116 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.3855 -DE/DX = 0.0 ! ! A4 A(5,1,10) 110.5613 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.1639 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.9621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.9739 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.3782 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.0147 -DE/DX = 0.0 ! ! A10 A(3,2,12) 112.7077 -DE/DX = 0.0 ! ! A11 A(3,2,13) 111.9904 -DE/DX = 0.0 ! ! A12 A(12,2,13) 108.665 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4674 -DE/DX = 0.0 ! ! A14 A(2,3,6) 121.9964 -DE/DX = 0.0 ! ! A15 A(4,3,6) 126.4755 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.9673 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.6022 -DE/DX = 0.0 ! ! A18 A(5,4,7) 122.4195 -DE/DX = 0.0 ! ! A19 A(1,5,4) 102.2779 -DE/DX = 0.0 ! ! A20 A(1,5,8) 113.0399 -DE/DX = 0.0 ! ! A21 A(1,5,9) 107.7281 -DE/DX = 0.0 ! ! A22 A(4,5,8) 113.5562 -DE/DX = 0.0 ! ! A23 A(4,5,9) 111.3961 -DE/DX = 0.0 ! ! A24 A(8,5,9) 108.6345 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -23.9646 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -145.0023 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 95.1024 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 93.3495 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -27.6881 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -147.5834 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -146.2383 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 92.7241 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -27.1713 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 23.1893 -DE/DX = 0.0 ! ! D11 D(2,1,5,8) 145.6699 -DE/DX = 0.0 ! ! D12 D(2,1,5,9) -94.2972 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) -91.2651 -DE/DX = 0.0 ! ! D14 D(10,1,5,8) 31.2155 -DE/DX = 0.0 ! ! D15 D(10,1,5,9) 151.2485 -DE/DX = 0.0 ! ! D16 D(11,1,5,4) 145.6062 -DE/DX = 0.0 ! ! D17 D(11,1,5,8) -91.9131 -DE/DX = 0.0 ! ! D18 D(11,1,5,9) 28.1198 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 16.1309 -DE/DX = 0.0 ! ! D20 D(1,2,3,6) -166.5329 -DE/DX = 0.0 ! ! D21 D(12,2,3,4) 136.2576 -DE/DX = 0.0 ! ! D22 D(12,2,3,6) -46.4062 -DE/DX = 0.0 ! ! D23 D(13,2,3,4) -100.845 -DE/DX = 0.0 ! ! D24 D(13,2,3,6) 76.4912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.156 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 177.6623 -DE/DX = 0.0 ! ! D27 D(6,3,4,5) -178.3464 -DE/DX = 0.0 ! ! D28 D(6,3,4,7) 0.4718 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) -14.2137 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) -136.3427 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 100.6187 -DE/DX = 0.0 ! ! D32 D(7,4,5,1) 166.9245 -DE/DX = 0.0 ! ! D33 D(7,4,5,8) 44.7956 -DE/DX = 0.0 ! ! D34 D(7,4,5,9) -78.243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722837 -0.648634 -0.126303 2 6 0 0.802701 -0.654421 0.112707 3 6 0 1.189944 0.787322 -0.130254 4 6 0 0.122878 1.590391 -0.108544 5 6 0 -1.166616 0.817330 0.125239 6 1 0 2.219608 1.090492 -0.254137 7 1 0 0.141973 2.666363 -0.220345 8 1 0 -1.988772 1.132718 -0.522835 9 1 0 -1.494706 0.892572 1.169563 10 1 0 -0.872524 -0.920980 -1.176299 11 9 0 -1.402053 -1.562203 0.710522 12 9 0 1.461353 -1.554968 -0.767012 13 1 0 1.001408 -0.964588 1.146002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544159 0.000000 3 C 2.391803 1.512485 0.000000 4 C 2.393488 2.355906 1.335672 0.000000 5 C 1.552180 2.458539 2.370559 1.521536 0.000000 6 H 3.420364 2.277482 1.080494 2.160411 3.418341 7 H 3.427236 3.402219 2.153405 1.081933 2.291453 8 H 2.221046 3.374922 3.221437 2.200038 1.093348 9 H 2.156471 2.964492 2.984618 2.176485 1.097232 10 H 1.095020 2.130485 2.875114 2.904808 2.191395 11 F 1.412876 2.458128 3.598003 3.596545 2.461740 12 F 2.450028 1.420814 2.442427 3.481146 3.651045 13 H 2.166013 1.096990 2.175675 2.978862 2.986221 6 7 8 9 10 6 H 0.000000 7 H 2.607888 0.000000 8 H 4.217161 2.642658 0.000000 9 H 3.982741 2.785120 1.779321 0.000000 10 H 3.802326 3.848647 2.427077 3.029711 0.000000 11 F 4.591709 4.596880 3.021260 2.499045 2.061956 12 F 2.799366 4.456371 4.380256 4.298727 2.452843 13 H 2.769071 3.973580 4.015580 3.111299 2.984394 11 12 13 11 F 0.000000 12 F 3.222150 0.000000 13 H 2.514640 2.054196 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235408 -0.756139 0.316308 2 6 0 -0.579269 0.596874 -0.343649 3 6 0 0.720268 1.364057 -0.242418 4 6 0 1.747111 0.553013 0.025577 5 6 0 1.304330 -0.894721 0.177519 6 1 0 0.771810 2.428764 -0.419079 7 1 0 2.782597 0.854855 0.110662 8 1 0 1.766181 -1.406115 1.026389 9 1 0 1.507051 -1.472940 -0.732692 10 1 0 -0.520161 -0.667665 1.369948 11 9 0 -0.923720 -1.836177 -0.280320 12 9 0 -1.651492 1.243161 0.328185 13 1 0 -0.872760 0.421743 -1.386040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999989 3.0723760 1.6733955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.53196 -24.52593 -10.20770 -10.20627 -10.14788 Alpha occ. eigenvalues -- -10.14220 -10.13898 -1.16845 -1.15766 -0.86938 Alpha occ. eigenvalues -- -0.72815 -0.71920 -0.59875 -0.56447 -0.52470 Alpha occ. eigenvalues -- -0.51251 -0.45445 -0.44546 -0.43493 -0.42703 Alpha occ. eigenvalues -- -0.41157 -0.39092 -0.36074 -0.32290 -0.32170 Alpha occ. eigenvalues -- -0.30134 -0.26948 Alpha virt. eigenvalues -- -0.00038 0.10238 0.10689 0.14768 0.15620 Alpha virt. eigenvalues -- 0.16453 0.17660 0.18273 0.19775 0.24134 Alpha virt. eigenvalues -- 0.26010 0.28522 0.34959 0.43104 0.66087 Alpha virt. eigenvalues -- 0.68481 0.71210 0.71954 0.73783 0.75921 Alpha virt. eigenvalues -- 0.77623 0.78907 0.82039 0.86216 0.89564 Alpha virt. eigenvalues -- 0.94756 0.95470 0.98964 1.01742 1.03643 Alpha virt. eigenvalues -- 1.05078 1.07343 1.07666 1.25069 1.36670 Alpha virt. eigenvalues -- 1.40651 1.76626 1.84870 1.94074 2.00659 Alpha virt. eigenvalues -- 2.01194 2.04036 2.06248 2.08073 2.20313 Alpha virt. eigenvalues -- 2.29274 3.66382 3.72251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391698 0.114423 -0.087665 -0.054822 0.123063 0.003099 2 C 0.114423 5.442729 0.108640 -0.046117 -0.109439 -0.033513 3 C -0.087665 0.108640 5.591460 0.385689 -0.066267 0.390243 4 C -0.054822 -0.046117 0.385689 5.368640 0.217366 -0.038377 5 C 0.123063 -0.109439 -0.066267 0.217366 5.701155 0.004076 6 H 0.003099 -0.033513 0.390243 -0.038377 0.004076 0.474706 7 H 0.002613 0.003887 -0.034785 0.384615 -0.029401 -0.001792 8 H -0.024836 0.004199 0.002284 -0.037658 0.366330 -0.000046 9 H -0.037432 -0.002099 0.000216 -0.035237 0.341072 -0.000120 10 H 0.305799 -0.062822 0.003895 0.006573 -0.051639 -0.000249 11 F 0.265344 -0.030167 0.001608 0.001079 -0.034800 -0.000004 12 F -0.030630 0.260772 -0.034346 0.001730 0.001586 -0.001075 13 H -0.060878 0.315413 -0.063553 0.005364 0.003509 -0.001790 7 8 9 10 11 12 1 C 0.002613 -0.024836 -0.037432 0.305799 0.265344 -0.030630 2 C 0.003887 0.004199 -0.002099 -0.062822 -0.030167 0.260772 3 C -0.034785 0.002284 0.000216 0.003895 0.001608 -0.034346 4 C 0.384615 -0.037658 -0.035237 0.006573 0.001079 0.001730 5 C -0.029401 0.366330 0.341072 -0.051639 -0.034800 0.001586 6 H -0.001792 -0.000046 -0.000120 -0.000249 -0.000004 -0.001075 7 H 0.477863 -0.000622 -0.000219 -0.000213 -0.000005 -0.000006 8 H -0.000622 0.508775 -0.027673 -0.005778 0.000728 -0.000006 9 H -0.000219 -0.027673 0.519490 0.004317 0.002765 -0.000015 10 H -0.000213 -0.005778 0.004317 0.601261 -0.029873 0.003007 11 F -0.000005 0.000728 0.002765 -0.029873 9.116153 0.000067 12 F -0.000006 -0.000006 -0.000015 0.003007 0.000067 9.123221 13 H -0.000164 -0.000215 0.001693 0.006223 0.002232 -0.031764 13 1 C -0.060878 2 C 0.315413 3 C -0.063553 4 C 0.005364 5 C 0.003509 6 H -0.001790 7 H -0.000164 8 H -0.000215 9 H 0.001693 10 H 0.006223 11 F 0.002232 12 F -0.031764 13 H 0.608036 Mulliken atomic charges: 1 1 C 0.090223 2 C 0.034094 3 C -0.197418 4 C -0.158847 5 C -0.466610 6 H 0.204843 7 H 0.198229 8 H 0.214518 9 H 0.233243 10 H 0.219500 11 F -0.295126 12 F -0.292541 13 H 0.215892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309724 2 C 0.249986 3 C 0.007425 4 C 0.039382 5 C -0.018849 11 F -0.295126 12 F -0.292541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 693.9887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5389 Y= 0.3661 Z= -0.1399 Tot= 2.5690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4465 YY= -41.7084 ZZ= -39.0704 XY= 0.0792 XZ= 0.9193 YZ= -2.2266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0381 YY= -1.2999 ZZ= 1.3380 XY= 0.0792 XZ= 0.9193 YZ= -2.2266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9081 YYY= 4.0012 ZZZ= 0.9557 XYY= 1.3402 XXY= -3.1581 XXZ= 0.4233 XZZ= -9.2848 YZZ= -4.2831 YYZ= -0.7373 XYZ= 1.3884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.4923 YYYY= -334.5475 ZZZZ= -70.5129 XXXY= 7.0475 XXXZ= 2.8651 YYYX= -3.5310 YYYZ= 1.1282 ZZZX= -0.8452 ZZZY= 7.0114 XXYY= -122.0404 XXZZ= -74.8216 YYZZ= -68.4610 XXYZ= 0.5119 YYXZ= -1.3884 ZZXY= -4.6283 N-N= 3.045101669211D+02 E-N=-1.530026170191D+03 KE= 3.886088929666D+02 1|1|UNPC-CHWS-262|FOpt|RB3LYP|3-21G|C5H6F2|AG3210|11-Mar-2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1|C,-0.72283735 17,-0.6486343489,-0.1263032566|C,0.8027008975,-0.6544212298,0.11270663 5|C,1.1899441927,0.7873221791,-0.1302535321|C,0.1228781426,1.590391038 3,-0.1085436059|C,-1.1666156347,0.8173295627,0.1252387483|H,2.21960842 52,1.0904920458,-0.2541374738|H,0.1419731425,2.6663628535,-0.220344861 6|H,-1.9887719992,1.1327182716,-0.5228347472|H,-1.494705593,0.89257212 24,1.1695630942|H,-0.8725237144,-0.9209799228,-1.1762989983|F,-1.40205 30244,-1.562203178,0.7105223451|F,1.4613528905,-1.5549683355,-0.767011 5602|H,1.0014082965,-0.9645877085,1.1460019932||Version=EM64W-G09RevC. 01|State=1-A|HF=-391.6486891|RMSD=4.185e-009|RMSF=1.184e-005|Dipole=-0 .0798856,1.0054896,0.0645699|Quadrupole=0.173761,-0.0615948,-0.1121662 ,-0.2020096,2.0161835,-0.2100685|PG=C01 [X(C5H6F2)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:33:15 2013.