Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261938/Gau-923329.inp" -scrdir="/scratch/webmo-1704971/261938/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 923330. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-May-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C3H7(+1) propyl cation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51722 B2 1.40717 B3 1.09838 B4 1.11952 B5 1.1256 B6 1.17666 B7 1.09005 B8 1.09181 B9 1.09225 A1 121.90815 A2 119.56753 A3 122.69099 A4 116.12725 A5 112.49995 A6 110.10442 A7 109.76976 A8 111.95649 D1 173.79838 D2 -10.06059 D3 145.95644 D4 -109.33495 D5 173.61746 D6 -67.66969 D7 53.08053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5172 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.0918 estimate D2E/DX2 ! ! R4 R(1,10) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.4072 estimate D2E/DX2 ! ! R6 R(2,6) 1.1256 estimate D2E/DX2 ! ! R7 R(2,7) 1.1767 estimate D2E/DX2 ! ! R8 R(3,4) 1.0984 estimate D2E/DX2 ! ! R9 R(3,5) 1.1195 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.1044 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.7698 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.9565 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.9563 estimate D2E/DX2 ! ! A5 A(8,1,10) 108.3007 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.6503 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9081 estimate D2E/DX2 ! ! A8 A(1,2,6) 116.1272 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.5 estimate D2E/DX2 ! ! A10 A(3,2,6) 113.5014 estimate D2E/DX2 ! ! A11 A(3,2,7) 93.2904 estimate D2E/DX2 ! ! A12 A(6,2,7) 92.4121 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.5675 estimate D2E/DX2 ! ! A14 A(2,3,5) 122.691 estimate D2E/DX2 ! ! A15 A(4,3,5) 117.6341 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 173.6175 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -40.4261 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 64.2825 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -67.6697 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 78.2867 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -177.0046 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 53.0805 estimate D2E/DX2 ! ! D8 D(10,1,2,6) -160.963 estimate D2E/DX2 ! ! D9 D(10,1,2,7) -56.2544 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 173.7984 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -10.0606 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 27.0339 estimate D2E/DX2 ! ! D13 D(6,2,3,5) -156.825 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -67.0357 estimate D2E/DX2 ! ! D15 D(7,2,3,5) 109.1054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.517225 3 6 0 1.194543 0.000000 2.260998 4 1 0 1.152640 0.103203 3.353714 5 1 0 2.198177 -0.164589 1.793081 6 1 0 -0.837379 0.565746 2.012899 7 1 0 -0.359926 -1.025780 1.967512 8 1 0 -1.017285 -0.113793 -0.374685 9 1 0 0.390376 0.950404 -0.369294 10 1 0 0.608519 -0.809897 -0.408396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517225 0.000000 3 C 2.557155 1.407171 0.000000 4 H 3.547764 2.170696 1.098378 0.000000 5 H 2.841516 2.221524 1.119516 1.897481 0.000000 6 H 2.252340 1.125596 2.123753 2.443748 3.129905 7 H 2.247861 1.176661 1.885399 2.341797 2.704804 8 H 1.090049 2.151079 3.442667 4.319331 3.878271 9 H 1.091805 2.148165 2.910049 3.893531 3.031042 10 H 1.092253 2.175832 2.850442 3.909385 2.791046 6 7 8 9 10 6 H 0.000000 7 H 1.662221 0.000000 8 H 2.488915 2.598024 0.000000 9 H 2.707432 3.151019 1.764668 0.000000 10 H 3.137783 2.574768 1.768880 1.774197 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265419 -0.199805 -0.011954 2 6 0 0.099770 0.462174 -0.015322 3 6 0 1.290123 -0.288069 -0.033382 4 1 0 2.254238 0.227570 -0.138425 5 1 0 1.308237 -1.397095 0.118444 6 1 0 0.175954 1.438297 -0.570612 7 1 0 0.356118 0.970788 1.014303 8 1 0 -2.045432 0.550696 0.116633 9 1 0 -1.435003 -0.701337 -0.966808 10 1 0 -1.360958 -0.934717 0.790413 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7082709 8.7950425 7.7472775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.3136915692 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 8.47D-05 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.214151639 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.52634 -10.44687 -10.36500 -1.07230 -0.92462 Alpha occ. eigenvalues -- -0.83663 -0.73359 -0.68437 -0.68155 -0.60426 Alpha occ. eigenvalues -- -0.57917 -0.57416 Alpha virt. eigenvalues -- -0.37365 -0.17824 -0.14570 -0.14023 -0.12661 Alpha virt. eigenvalues -- -0.10701 -0.09459 -0.08187 -0.06265 -0.05896 Alpha virt. eigenvalues -- -0.04999 -0.04754 -0.03111 -0.02386 -0.00731 Alpha virt. eigenvalues -- 0.01246 0.01985 0.03230 0.06287 0.07725 Alpha virt. eigenvalues -- 0.08644 0.08906 0.19817 0.20396 0.21923 Alpha virt. eigenvalues -- 0.24935 0.25705 0.28380 0.30725 0.31853 Alpha virt. eigenvalues -- 0.33195 0.34583 0.37382 0.38491 0.40418 Alpha virt. eigenvalues -- 0.41018 0.42870 0.45803 0.46689 0.47146 Alpha virt. eigenvalues -- 0.54775 0.59737 0.60367 0.64682 0.67504 Alpha virt. eigenvalues -- 0.75572 0.79243 0.85096 0.85368 0.89808 Alpha virt. eigenvalues -- 0.98851 1.00716 1.03632 1.08446 1.11532 Alpha virt. eigenvalues -- 1.12498 1.27432 1.42765 1.46558 1.48515 Alpha virt. eigenvalues -- 1.50408 1.57742 1.64310 1.65726 1.73838 Alpha virt. eigenvalues -- 1.80096 1.84635 1.85558 1.90147 2.00337 Alpha virt. eigenvalues -- 2.03640 2.07527 2.12429 2.17435 2.19411 Alpha virt. eigenvalues -- 2.22949 2.26632 2.37095 2.41473 2.44429 Alpha virt. eigenvalues -- 2.48856 2.50344 2.54151 2.61744 2.63415 Alpha virt. eigenvalues -- 2.80458 2.88574 2.93158 2.94685 2.99772 Alpha virt. eigenvalues -- 3.05443 3.06626 3.13639 3.16782 3.21437 Alpha virt. eigenvalues -- 3.22984 3.27937 3.31300 3.33771 3.36909 Alpha virt. eigenvalues -- 3.40260 3.50222 3.73154 3.83795 4.02930 Alpha virt. eigenvalues -- 4.05260 4.20870 4.49592 23.50793 23.64352 Alpha virt. eigenvalues -- 23.83444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011486 0.243833 -0.008427 0.008634 0.007306 -0.010807 2 C 0.243833 5.048907 0.309059 -0.027167 -0.025466 0.397133 3 C -0.008427 0.309059 4.879362 0.381485 0.375447 -0.052809 4 H 0.008634 -0.027167 0.381485 0.427641 -0.015545 -0.002602 5 H 0.007306 -0.025466 0.375447 -0.015545 0.423536 0.002881 6 H -0.010807 0.397133 -0.052809 -0.002602 0.002881 0.444239 7 H -0.041632 0.335703 0.004338 -0.001109 0.001721 -0.014012 8 H 0.395010 -0.032058 0.018820 -0.000163 -0.000043 -0.003899 9 H 0.413524 -0.035321 -0.010647 -0.000113 0.000384 -0.002134 10 H 0.414962 -0.011137 -0.029365 0.000020 0.001775 0.004314 7 8 9 10 1 C -0.041632 0.395010 0.413524 0.414962 2 C 0.335703 -0.032058 -0.035321 -0.011137 3 C 0.004338 0.018820 -0.010647 -0.029365 4 H -0.001109 -0.000163 -0.000113 0.000020 5 H 0.001721 -0.000043 0.000384 0.001775 6 H -0.014012 -0.003899 -0.002134 0.004314 7 H 0.433751 -0.002833 0.004625 -0.005272 8 H -0.002833 0.483363 -0.016457 -0.018977 9 H 0.004625 -0.016457 0.491056 -0.024471 10 H -0.005272 -0.018977 -0.024471 0.499638 Mulliken charges: 1 1 C -0.433891 2 C -0.203486 3 C 0.132738 4 H 0.228917 5 H 0.228002 6 H 0.237696 7 H 0.284719 8 H 0.177236 9 H 0.179554 10 H 0.168514 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091413 2 C 0.318929 3 C 0.589657 Electronic spatial extent (au): = 195.9341 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9899 Y= 0.3046 Z= 0.3558 Tot= 3.0263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4969 YY= -14.2594 ZZ= -17.0460 XY= -0.7827 XZ= 0.0748 YZ= 0.3396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1039 YY= -0.6586 ZZ= -3.4453 XY= -0.7827 XZ= 0.0748 YZ= 0.3396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7065 YYY= 0.5113 ZZZ= 0.7950 XYY= 2.7757 XXY= -0.9352 XXZ= -0.6771 XZZ= 0.7862 YZZ= 0.6599 YYZ= 0.4052 XYZ= 0.0488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.7172 YYYY= -43.8385 ZZZZ= -27.6147 XXXY= -1.3409 XXXZ= -2.1677 YYYX= -3.7372 YYYZ= -1.6584 ZZZX= 0.9317 ZZZY= 1.8278 XXYY= -32.4607 XXZZ= -32.2130 YYZZ= -10.8393 XXYZ= 0.2077 YYXZ= 0.1484 ZZXY= 1.5243 N-N= 7.631369156923D+01 E-N=-4.197025355280D+02 KE= 1.175016953262D+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 -0.001065005 -0.001197280 -0.000829280 2 6 -0.010838055 -0.001497581 0.005379560 3 6 0.004559161 -0.003406473 -0.000129259 4 1 0.002184257 -0.000533012 -0.005936536 5 1 -0.016334453 0.001319731 0.007342041 6 1 0.011470277 -0.003511541 -0.003900098 7 1 0.009577320 0.007863153 -0.003041991 8 1 0.000861874 -0.000087633 0.000302200 9 1 -0.000419504 -0.000102520 0.000116774 10 1 0.000004129 0.001153155 0.000696588 ------------------------------------------------------------------- Cartesian Forces: Max 0.016334453 RMS 0.005390860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017906295 RMS 0.004549577 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00538 0.01994 0.02004 0.02942 0.05347 Eigenvalues --- 0.05581 0.05832 0.11513 0.14680 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21561 Eigenvalues --- 0.26450 0.30635 0.31003 0.31613 0.33862 Eigenvalues --- 0.34554 0.34605 0.34807 0.44452 RFO step: Lambda=-3.45873478D-03 EMin= 5.38096947D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03525852 RMS(Int)= 0.00067390 Iteration 2 RMS(Cart)= 0.00062271 RMS(Int)= 0.00014559 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00014559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86714 -0.00029 0.00000 -0.00092 -0.00092 2.86621 R2 2.05989 -0.00090 0.00000 -0.00256 -0.00256 2.05734 R3 2.06321 -0.00028 0.00000 -0.00080 -0.00080 2.06242 R4 2.06406 -0.00111 0.00000 -0.00319 -0.00319 2.06087 R5 2.65917 -0.00747 0.00000 -0.01667 -0.01667 2.64250 R6 2.12707 -0.01202 0.00000 -0.03833 -0.03833 2.08874 R7 2.22357 -0.01095 0.00000 -0.04086 -0.04086 2.18271 R8 2.07563 -0.00604 0.00000 -0.01765 -0.01765 2.05798 R9 2.11558 -0.01791 0.00000 -0.05603 -0.05603 2.05955 A1 1.92168 0.00015 0.00000 0.00161 0.00161 1.92329 A2 1.91584 -0.00003 0.00000 -0.00083 -0.00083 1.91501 A3 1.95401 -0.00043 0.00000 -0.00267 -0.00267 1.95133 A4 1.88419 -0.00005 0.00000 -0.00019 -0.00019 1.88401 A5 1.89020 0.00029 0.00000 0.00298 0.00298 1.89318 A6 1.89631 0.00008 0.00000 -0.00080 -0.00080 1.89550 A7 2.12770 0.00511 0.00000 0.01551 0.01551 2.14321 A8 2.02680 -0.00020 0.00000 0.01482 0.01470 2.04150 A9 1.96349 0.00127 0.00000 0.00601 0.00595 1.96945 A10 1.98097 -0.00412 0.00000 -0.02108 -0.02119 1.95978 A11 1.62822 -0.00589 0.00000 -0.06059 -0.06063 1.56759 A12 1.61290 0.00235 0.00000 0.03608 0.03540 1.64829 A13 2.08685 0.00295 0.00000 0.01762 0.01752 2.10437 A14 2.14136 -0.00189 0.00000 -0.01198 -0.01208 2.12928 A15 2.05310 -0.00110 0.00000 -0.00716 -0.00726 2.04584 D1 3.03020 -0.00138 0.00000 -0.05428 -0.05437 2.97583 D2 -0.70557 -0.00142 0.00000 -0.04446 -0.04446 -0.75003 D3 1.12194 0.00218 0.00000 0.01243 0.01253 1.13447 D4 -1.18106 -0.00137 0.00000 -0.05404 -0.05413 -1.23518 D5 1.36636 -0.00140 0.00000 -0.04422 -0.04422 1.32214 D6 -3.08931 0.00220 0.00000 0.01267 0.01277 -3.07655 D7 0.92643 -0.00157 0.00000 -0.05737 -0.05746 0.86897 D8 -2.80933 -0.00160 0.00000 -0.04755 -0.04755 -2.85689 D9 -0.98182 0.00200 0.00000 0.00934 0.00944 -0.97239 D10 3.03335 0.00048 0.00000 0.01267 0.01259 3.04595 D11 -0.17559 -0.00016 0.00000 -0.01481 -0.01488 -0.19047 D12 0.47183 -0.00059 0.00000 -0.00762 -0.00735 0.46448 D13 -2.73711 -0.00123 0.00000 -0.03510 -0.03482 -2.77193 D14 -1.16999 -0.00021 0.00000 -0.01857 -0.01877 -1.18876 D15 1.90425 -0.00085 0.00000 -0.04604 -0.04624 1.85801 Item Value Threshold Converged? Maximum Force 0.017906 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.104652 0.001800 NO RMS Displacement 0.035341 0.001200 NO Predicted change in Energy=-1.789891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004614 0.002597 -0.004573 2 6 0 0.001483 0.014814 1.512101 3 6 0 1.179660 -0.005938 2.264998 4 1 0 1.146107 0.093231 3.348990 5 1 0 2.150650 -0.206817 1.812631 6 1 0 -0.805579 0.580841 2.012082 7 1 0 -0.304546 -1.000517 1.969884 8 1 0 -1.017452 -0.145953 -0.375181 9 1 0 0.354303 0.961661 -0.382054 10 1 0 0.629655 -0.788625 -0.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516736 0.000000 3 C 2.559986 1.398351 0.000000 4 H 3.546654 2.165750 1.089036 0.000000 5 H 2.826879 2.181366 1.089867 1.859982 0.000000 6 H 2.245620 1.105313 2.085534 2.415401 3.065856 7 H 2.234877 1.155040 1.810842 2.280923 2.585087 8 H 1.088696 2.150793 3.437652 4.313658 3.850597 9 H 1.091383 2.146817 2.936723 3.911752 3.067383 10 H 1.090565 2.172222 2.836968 3.891402 2.751993 6 7 8 9 10 6 H 0.000000 7 H 1.659371 0.000000 8 H 2.504425 2.595736 0.000000 9 H 2.687421 3.133024 1.763113 0.000000 10 H 3.127555 2.561565 1.768312 1.771972 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270393 -0.191046 -0.012156 2 6 0 0.101412 0.455974 -0.013587 3 6 0 1.287754 -0.283788 -0.040638 4 1 0 2.250750 0.216811 -0.130289 5 1 0 1.299192 -1.362734 0.112835 6 1 0 0.198711 1.423603 -0.538890 7 1 0 0.396274 0.884122 1.017851 8 1 0 -2.038351 0.556505 0.179329 9 1 0 -1.469301 -0.634843 -0.989191 10 1 0 -1.349913 -0.970303 0.746636 --------------------------------------------------------------------- Rotational constants (GHZ): 38.0637516 8.7809003 7.7871272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.7862412518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 8.33D-05 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999888 -0.014585 -0.001896 0.002596 Ang= -1.71 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.216311996 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0050 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 -0.000220397 -0.001239461 0.000462188 2 6 -0.005439337 0.007599697 -0.001166581 3 6 -0.000903492 -0.003432903 0.000964609 4 1 0.000216044 0.001178811 -0.000127073 5 1 0.000392564 -0.001648282 0.000214007 6 1 0.001203781 -0.000153002 -0.001590334 7 1 0.004515564 -0.002873007 0.000702261 8 1 0.000020395 -0.000206282 0.000244667 9 1 -0.000288100 0.000368160 0.000262872 10 1 0.000502978 0.000406269 0.000033384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599697 RMS 0.002178309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795952 RMS 0.001183384 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.16D-03 DEPred=-1.79D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4670D-01 Trust test= 1.21D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.01804 0.02022 0.02696 0.04259 Eigenvalues --- 0.05594 0.05833 0.11232 0.14783 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16171 0.21056 Eigenvalues --- 0.27523 0.30448 0.30878 0.33619 0.34544 Eigenvalues --- 0.34599 0.34803 0.37451 0.45857 RFO step: Lambda=-1.16433302D-03 EMin= 5.18487698D-03 Quartic linear search produced a step of 0.28784. Iteration 1 RMS(Cart)= 0.04844002 RMS(Int)= 0.00140141 Iteration 2 RMS(Cart)= 0.00151012 RMS(Int)= 0.00019608 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00019608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 -0.00100 -0.00027 -0.00417 -0.00443 2.86178 R2 2.05734 -0.00007 -0.00074 -0.00036 -0.00109 2.05624 R3 2.06242 0.00014 -0.00023 0.00048 0.00025 2.06266 R4 2.06087 -0.00001 -0.00092 -0.00016 -0.00108 2.05979 R5 2.64250 0.00038 -0.00480 0.00048 -0.00432 2.63818 R6 2.08874 -0.00168 -0.01103 -0.00814 -0.01917 2.06957 R7 2.18271 0.00161 -0.01176 0.00641 -0.00535 2.17736 R8 2.05798 -0.00003 -0.00508 -0.00070 -0.00578 2.05220 R9 2.05955 0.00056 -0.01613 0.00040 -0.01573 2.04382 A1 1.92329 -0.00022 0.00046 -0.00129 -0.00084 1.92245 A2 1.91501 -0.00049 -0.00024 -0.00504 -0.00528 1.90973 A3 1.95133 0.00012 -0.00077 0.00159 0.00082 1.95215 A4 1.88401 0.00024 -0.00005 0.00050 0.00044 1.88445 A5 1.89318 0.00025 0.00086 0.00412 0.00498 1.89816 A6 1.89550 0.00013 -0.00023 0.00020 -0.00003 1.89547 A7 2.14321 0.00137 0.00446 0.00323 0.00716 2.15037 A8 2.04150 -0.00145 0.00423 0.00485 0.00856 2.05006 A9 1.96945 0.00100 0.00171 -0.00571 -0.00464 1.96481 A10 1.95978 0.00071 -0.00610 0.01649 0.00993 1.96972 A11 1.56759 -0.00380 -0.01745 -0.06569 -0.08347 1.48412 A12 1.64829 0.00179 0.01019 0.03050 0.04064 1.68893 A13 2.10437 0.00003 0.00504 0.00048 0.00545 2.10982 A14 2.12928 0.00019 -0.00348 0.00095 -0.00260 2.12668 A15 2.04584 -0.00023 -0.00209 -0.00223 -0.00439 2.04145 D1 2.97583 -0.00175 -0.01565 -0.08638 -0.10205 2.87378 D2 -0.75003 -0.00037 -0.01280 -0.03392 -0.04672 -0.79676 D3 1.13447 0.00171 0.00361 0.00411 0.00774 1.14221 D4 -1.23518 -0.00190 -0.01558 -0.08966 -0.10526 -1.34044 D5 1.32214 -0.00052 -0.01273 -0.03720 -0.04993 1.27221 D6 -3.07655 0.00155 0.00368 0.00084 0.00453 -3.07202 D7 0.86897 -0.00199 -0.01654 -0.09177 -0.10833 0.76064 D8 -2.85689 -0.00061 -0.01369 -0.03931 -0.05300 -2.90989 D9 -0.97239 0.00146 0.00272 -0.00128 0.00146 -0.97093 D10 3.04595 -0.00014 0.00362 -0.00923 -0.00578 3.04017 D11 -0.19047 -0.00035 -0.00428 -0.01967 -0.02412 -0.21459 D12 0.46448 -0.00080 -0.00211 -0.05629 -0.05849 0.40600 D13 -2.77193 -0.00101 -0.01002 -0.06673 -0.07683 -2.84877 D14 -1.18876 -0.00120 -0.00540 -0.06277 -0.06793 -1.25669 D15 1.85801 -0.00141 -0.01331 -0.07321 -0.08627 1.77174 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.168285 0.001800 NO RMS Displacement 0.048632 0.001200 NO Predicted change in Energy=-7.874786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008779 0.009712 -0.007193 2 6 0 -0.000343 0.045315 1.506755 3 6 0 1.168959 -0.020756 2.266601 4 1 0 1.140457 0.101731 3.345274 5 1 0 2.119070 -0.295870 1.829177 6 1 0 -0.799098 0.606527 2.003166 7 1 0 -0.243202 -0.979221 1.974660 8 1 0 -1.012838 -0.197763 -0.371636 9 1 0 0.295628 0.983621 -0.394805 10 1 0 0.669811 -0.748002 -0.398945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514390 0.000000 3 C 2.560886 1.396065 0.000000 4 H 3.545172 2.164431 1.085979 0.000000 5 H 2.827256 2.170777 1.081544 1.847787 0.000000 6 H 2.241057 1.095168 2.082337 2.412042 3.059460 7 H 2.227260 1.152210 1.731497 2.227454 2.463425 8 H 1.088117 2.147693 3.428099 4.306019 3.829105 9 H 1.091515 2.141016 2.975662 3.934419 3.147719 10 H 1.089993 2.170289 2.807699 3.868169 2.696165 6 7 8 9 10 6 H 0.000000 7 H 1.680603 0.000000 8 H 2.516397 2.590004 0.000000 9 H 2.662873 3.123692 1.763034 0.000000 10 H 3.124513 2.553636 1.770540 1.771595 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272552 -0.187093 -0.013942 2 6 0 0.098794 0.455391 -0.012480 3 6 0 1.286479 -0.277378 -0.050586 4 1 0 2.246634 0.221629 -0.142476 5 1 0 1.302969 -1.346461 0.112290 6 1 0 0.193847 1.443910 -0.474201 7 1 0 0.441019 0.765138 1.043232 8 1 0 -2.026112 0.537198 0.288627 9 1 0 -1.514777 -0.523184 -1.023781 10 1 0 -1.319908 -1.043748 0.658357 --------------------------------------------------------------------- Rotational constants (GHZ): 38.8089408 8.7732505 7.8107058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.0153337546 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 8.57D-05 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999625 -0.027174 -0.003184 0.000562 Ang= -3.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.217760728 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0047 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 -0.000212411 -0.001912671 0.000912864 2 6 -0.000439832 0.014211745 -0.004213517 3 6 -0.004460984 -0.002870939 0.001084771 4 1 -0.000519692 0.001771081 0.001784524 5 1 0.004812765 -0.003728033 -0.002370972 6 1 -0.002622516 0.000861904 -0.000533031 7 1 0.003521385 -0.009015554 0.003403183 8 1 -0.000295526 -0.000193061 -0.000204795 9 1 -0.000365931 0.000648401 0.000412452 10 1 0.000582741 0.000227128 -0.000275480 ------------------------------------------------------------------- Cartesian Forces: Max 0.014211745 RMS 0.003730842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008656276 RMS 0.002199211 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-03 DEPred=-7.87D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0769D-01 Trust test= 1.84D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -11.30538 0.00001 0.00731 0.02046 0.02364 Eigenvalues --- 0.03871 0.05601 0.05877 0.10966 0.14628 Eigenvalues --- 0.15975 0.16000 0.16000 0.16137 0.16333 Eigenvalues --- 0.20996 0.28532 0.30671 0.31352 0.33712 Eigenvalues --- 0.34550 0.34602 0.34802 0.45176 RFO step: Lambda=-1.13053953D+01 EMin=-1.13053833D+01 I= 1 Eig= -1.13D+01 Dot1= -6.99D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.99D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.68D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06818254 RMS(Int)= 0.03923902 Iteration 2 RMS(Cart)= 0.03531794 RMS(Int)= 0.00199415 Iteration 3 RMS(Cart)= 0.00186493 RMS(Int)= 0.00020992 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00081 0.00000 0.01139 0.01139 2.87317 R2 2.05624 0.00038 0.00000 0.02634 0.02634 2.08259 R3 2.06266 0.00033 0.00000 0.01111 0.01111 2.07378 R4 2.05979 0.00030 0.00000 0.01839 0.01839 2.07818 R5 2.63818 0.00036 0.00000 -0.00329 -0.00329 2.63490 R6 2.06957 0.00211 0.00000 0.22090 0.22090 2.29047 R7 2.17736 0.00866 0.00000 0.41261 0.41261 2.58998 R8 2.05220 0.00199 0.00000 0.11651 0.11651 2.16871 R9 2.04382 0.00614 0.00000 0.32248 0.32248 2.36630 A1 1.92245 0.00023 0.00000 0.02719 0.02709 1.94955 A2 1.90973 -0.00099 0.00000 -0.02896 -0.02877 1.88096 A3 1.95215 0.00043 0.00000 0.01839 0.01826 1.97041 A4 1.88445 0.00014 0.00000 -0.00595 -0.00572 1.87873 A5 1.89816 -0.00003 0.00000 -0.01687 -0.01723 1.88093 A6 1.89547 0.00022 0.00000 0.00521 0.00535 1.90082 A7 2.15037 0.00088 0.00000 -0.02785 -0.02787 2.12250 A8 2.05006 -0.00213 0.00000 -0.03730 -0.03748 2.01258 A9 1.96481 0.00109 0.00000 0.00434 0.00384 1.96865 A10 1.96972 0.00203 0.00000 0.07840 0.07854 2.04825 A11 1.48412 -0.00403 0.00000 -0.01531 -0.01528 1.46883 A12 1.68893 0.00182 0.00000 0.00082 0.00111 1.69004 A13 2.10982 -0.00066 0.00000 -0.04055 -0.04061 2.06921 A14 2.12668 -0.00008 0.00000 -0.01638 -0.01645 2.11023 A15 2.04145 0.00070 0.00000 0.05525 0.05519 2.09664 D1 2.87378 -0.00212 0.00000 -0.02157 -0.02126 2.85252 D2 -0.79676 0.00012 0.00000 0.02986 0.02980 -0.76696 D3 1.14221 0.00189 0.00000 0.00994 0.01015 1.15236 D4 -1.34044 -0.00241 0.00000 -0.03015 -0.03002 -1.37046 D5 1.27221 -0.00018 0.00000 0.02127 0.02103 1.29324 D6 -3.07202 0.00159 0.00000 0.00136 0.00139 -3.07063 D7 0.76064 -0.00252 0.00000 -0.03122 -0.03119 0.72945 D8 -2.90989 -0.00029 0.00000 0.02020 0.01986 -2.89003 D9 -0.97093 0.00148 0.00000 0.00029 0.00021 -0.97072 D10 3.04017 -0.00009 0.00000 0.00222 0.00228 3.04245 D11 -0.21459 -0.00054 0.00000 -0.01235 -0.01229 -0.22688 D12 0.40600 -0.00113 0.00000 -0.01755 -0.01800 0.38800 D13 -2.84877 -0.00158 0.00000 -0.03212 -0.03256 -2.88133 D14 -1.25669 -0.00134 0.00000 -0.00829 -0.00790 -1.26459 D15 1.77174 -0.00179 0.00000 -0.02286 -0.02247 1.74927 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.291562 0.001800 NO RMS Displacement 0.098307 0.001200 NO Predicted change in Energy=-2.041957D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003191 0.020135 -0.007952 2 6 0 -0.004195 0.078100 1.511341 3 6 0 1.174681 -0.002739 2.251520 4 1 0 1.119999 0.145433 3.388232 5 1 0 2.247006 -0.364726 1.715726 6 1 0 -0.929280 0.688356 2.002161 7 1 0 -0.284099 -1.133509 2.087607 8 1 0 -0.998935 -0.196004 -0.412375 9 1 0 0.305905 1.007414 -0.379334 10 1 0 0.695390 -0.737167 -0.403870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520416 0.000000 3 C 2.545216 1.394327 0.000000 4 H 3.577293 2.188851 1.147632 0.000000 5 H 2.855502 2.303426 1.252195 2.080308 0.000000 6 H 2.314427 1.212064 2.228552 2.532884 3.358544 7 H 2.409315 1.370556 1.852982 2.301914 2.671295 8 H 1.102057 2.182962 3.443587 4.364754 3.885024 9 H 1.097396 2.129422 2.948996 3.949724 3.168583 10 H 1.099726 2.195930 2.796462 3.916544 2.653095 6 7 8 9 10 6 H 0.000000 7 H 1.934619 0.000000 8 H 2.572339 2.764021 0.000000 9 H 2.701666 3.319255 1.775362 0.000000 10 H 3.234293 2.706278 1.778670 1.787697 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267816 -0.191169 -0.011717 2 6 0 0.102862 0.466689 -0.023177 3 6 0 1.274969 -0.287179 -0.067854 4 1 0 2.276901 0.262250 -0.174248 5 1 0 1.254180 -1.521541 0.141688 6 1 0 0.138887 1.581030 -0.498619 7 1 0 0.537510 0.810162 1.230430 8 1 0 -2.053256 0.509243 0.315449 9 1 0 -1.501454 -0.496377 -1.039598 10 1 0 -1.312851 -1.074813 0.641385 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2017353 8.7464990 7.7047156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.9775061707 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 9.07D-05 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999960 -0.008298 -0.002935 0.001547 Ang= -1.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.185907978 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0096 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 -0.005985436 -0.004587045 -0.001507140 2 6 -0.048873460 -0.003684607 0.015929524 3 6 0.037211053 -0.028551553 0.011216468 4 1 0.008465893 -0.002493030 -0.033332160 5 1 -0.058824358 0.019778140 0.032033786 6 1 0.042399925 -0.027829575 -0.017484524 7 1 0.021861253 0.042895429 -0.016145812 8 1 0.006717836 0.002285568 0.004830571 9 1 -0.001077372 -0.002632395 0.000531345 10 1 -0.001895336 0.004819067 0.003927941 ------------------------------------------------------------------- Cartesian Forces: Max 0.058824358 RMS 0.023585431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069798855 RMS 0.017767225 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00724 0.02055 0.02366 0.03932 Eigenvalues --- 0.05423 0.05925 0.10437 0.14289 0.15947 Eigenvalues --- 0.15993 0.16000 0.16063 0.16160 0.18095 Eigenvalues --- 0.21525 0.30662 0.30829 0.31752 0.34347 Eigenvalues --- 0.34588 0.34638 0.34925 0.45240 RFO step: Lambda=-7.05764995D-03 EMin= 1.99869532D-05 Quartic linear search produced a step of -0.92926. Iteration 1 RMS(Cart)= 0.13896150 RMS(Int)= 0.04863988 Iteration 2 RMS(Cart)= 0.06242196 RMS(Int)= 0.00333032 Iteration 3 RMS(Cart)= 0.00209227 RMS(Int)= 0.00263391 Iteration 4 RMS(Cart)= 0.00001064 RMS(Int)= 0.00263391 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00263391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87317 -0.00778 -0.01058 -0.01825 -0.02884 2.84433 R2 2.08259 -0.00833 -0.02448 0.00234 -0.02215 2.06044 R3 2.07378 -0.00285 -0.01033 0.00434 -0.00598 2.06779 R4 2.07818 -0.00593 -0.01709 0.00044 -0.01665 2.06153 R5 2.63490 -0.00520 0.00305 -0.01825 -0.01520 2.61970 R6 2.29047 -0.05345 -0.20528 -0.02093 -0.22621 2.06426 R7 2.58998 -0.04917 -0.38343 0.10534 -0.27809 2.31189 R8 2.16871 -0.03374 -0.10827 0.00777 -0.10050 2.06821 R9 2.36630 -0.06980 -0.29967 0.02804 -0.27163 2.09467 A1 1.94955 -0.00225 -0.02518 0.00390 -0.02124 1.92831 A2 1.88096 0.00127 0.02673 -0.03285 -0.00640 1.87456 A3 1.97041 -0.00237 -0.01697 0.00937 -0.00749 1.96291 A4 1.87873 0.00037 0.00531 0.00043 0.00539 1.88411 A5 1.88093 0.00286 0.01601 0.01648 0.03285 1.91377 A6 1.90082 0.00026 -0.00497 0.00226 -0.00291 1.89791 A7 2.12250 0.01289 0.02590 0.02397 0.04224 2.16475 A8 2.01258 -0.00111 0.03483 0.01061 0.03858 2.05115 A9 1.96865 0.00546 -0.00357 -0.01049 -0.01293 1.95572 A10 2.04825 -0.00896 -0.07298 0.06304 -0.01501 2.03324 A11 1.46883 -0.01529 0.01420 -0.35960 -0.34802 1.12082 A12 1.69004 0.00227 -0.00103 0.17330 0.16472 1.85475 A13 2.06921 0.00773 0.03774 0.01019 0.04772 2.11693 A14 2.11023 -0.00099 0.01529 -0.01530 -0.00023 2.11001 A15 2.09664 -0.00649 -0.05128 -0.00227 -0.05377 2.04287 D1 2.85252 -0.00447 0.01975 -0.32246 -0.30411 2.54842 D2 -0.76696 -0.00088 -0.02769 -0.08732 -0.11388 -0.88084 D3 1.15236 0.00489 -0.00943 0.13203 0.12230 1.27465 D4 -1.37046 -0.00452 0.02789 -0.34010 -0.31337 -1.68383 D5 1.29324 -0.00094 -0.01955 -0.10496 -0.12314 1.17010 D6 -3.07063 0.00484 -0.00129 0.11439 0.11303 -2.95759 D7 0.72945 -0.00481 0.02899 -0.35371 -0.32578 0.40367 D8 -2.89003 -0.00122 -0.01845 -0.11857 -0.13556 -3.02559 D9 -0.97072 0.00455 -0.00020 0.10078 0.10062 -0.87010 D10 3.04245 0.00031 -0.00212 -0.01117 -0.01389 3.02856 D11 -0.22688 0.00211 0.01142 -0.07722 -0.06639 -0.29327 D12 0.38800 -0.00554 0.01673 -0.23704 -0.21606 0.17194 D13 -2.88133 -0.00373 0.03026 -0.30309 -0.26855 3.13330 D14 -1.26459 -0.00083 0.00734 -0.24498 -0.24132 -1.50591 D15 1.74927 0.00097 0.02088 -0.31103 -0.29382 1.45545 Item Value Threshold Converged? Maximum Force 0.069799 0.000450 NO RMS Force 0.017767 0.000300 NO Maximum Displacement 0.632946 0.001800 NO RMS Displacement 0.194957 0.001200 NO Predicted change in Energy=-2.366389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018329 0.038639 -0.016854 2 6 0 -0.003697 0.157032 1.483568 3 6 0 1.116125 -0.069316 2.268775 4 1 0 1.105678 0.130335 3.344811 5 1 0 1.993114 -0.614414 1.865751 6 1 0 -0.829386 0.694322 1.955593 7 1 0 0.050842 -0.936137 2.030110 8 1 0 -0.984810 -0.330512 -0.361065 9 1 0 0.124000 1.043522 -0.425867 10 1 0 0.776129 -0.608176 -0.391767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505157 0.000000 3 C 2.553966 1.386285 0.000000 4 H 3.545785 2.166945 1.094450 0.000000 5 H 2.831357 2.174499 1.108454 1.878779 0.000000 6 H 2.231207 1.092361 2.113348 2.447954 3.112454 7 H 2.268267 1.223397 1.393975 1.994613 1.975586 8 H 1.090339 2.145448 3.376123 4.279723 3.729254 9 H 1.094230 2.109055 3.079581 4.001951 3.390259 10 H 1.090913 2.170380 2.735773 3.823090 2.564660 6 7 8 9 10 6 H 0.000000 7 H 1.854387 0.000000 8 H 2.537981 2.675270 0.000000 9 H 2.588869 3.155349 1.766813 0.000000 10 H 3.127983 2.549331 1.782959 1.776102 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276301 -0.178556 -0.018986 2 6 0 0.085780 0.461596 0.001912 3 6 0 1.275825 -0.243334 -0.091109 4 1 0 2.237096 0.272870 -0.176625 5 1 0 1.305083 -1.336830 0.088002 6 1 0 0.140894 1.537148 -0.180850 7 1 0 0.670540 0.262987 1.057994 8 1 0 -1.966512 0.372010 0.620798 9 1 0 -1.649400 -0.120735 -1.046017 10 1 0 -1.249522 -1.225688 0.285793 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4139969 8.7930942 7.8643520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.4091532733 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.04D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993896 -0.109600 -0.012571 0.000203 Ang= -12.67 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994885 -0.100465 -0.010440 -0.000879 Ang= -11.59 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.226848680 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0052 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 -0.002070869 -0.007051170 0.004554170 2 6 0.005242026 0.028791519 -0.015154965 3 6 0.003519562 -0.019644174 0.002919531 4 1 -0.000616008 0.000986990 -0.004948862 5 1 -0.008554669 0.009979758 0.002618426 6 1 0.000142592 -0.004302243 0.000104094 7 1 0.003085881 -0.011434576 0.009710773 8 1 0.000136816 0.000934046 -0.000983539 9 1 -0.000825732 0.000738587 0.000961116 10 1 -0.000059600 0.001001263 0.000219257 ------------------------------------------------------------------- Cartesian Forces: Max 0.028791519 RMS 0.008228630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014693091 RMS 0.003776136 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -9.09D-03 DEPred=-2.37D-03 R= 3.84D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-01 DXNew= 1.3584D+00 2.8842D+00 Trust test= 3.84D+00 RLast= 9.61D-01 DXMaxT set to 1.36D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00125 0.02051 0.02678 0.03303 Eigenvalues --- 0.05541 0.06068 0.07887 0.13163 0.15985 Eigenvalues --- 0.15994 0.16033 0.16101 0.16127 0.16965 Eigenvalues --- 0.21486 0.30637 0.30848 0.33675 0.34550 Eigenvalues --- 0.34604 0.34833 0.43766 0.52363 RFO step: Lambda=-6.12993442D-03 EMin= 6.68566443D-04 Quartic linear search produced a step of 0.26222. Iteration 1 RMS(Cart)= 0.08842932 RMS(Int)= 0.03664442 Iteration 2 RMS(Cart)= 0.04216973 RMS(Int)= 0.00445656 Iteration 3 RMS(Cart)= 0.00200045 RMS(Int)= 0.00393047 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00393047 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00393047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84433 -0.00436 -0.00458 -0.02811 -0.03268 2.81165 R2 2.06044 -0.00013 0.00110 0.00525 0.00635 2.06679 R3 2.06779 0.00021 0.00135 0.00599 0.00733 2.07513 R4 2.06153 -0.00071 0.00046 0.00217 0.00263 2.06415 R5 2.61970 -0.00281 -0.00485 -0.01233 -0.01718 2.60252 R6 2.06426 -0.00218 -0.00139 0.02121 0.01981 2.08408 R7 2.31189 0.01469 0.03528 0.22458 0.25985 2.57174 R8 2.06821 -0.00468 0.00420 0.01749 0.02169 2.08990 R9 2.09467 -0.01263 0.01333 0.06769 0.08102 2.17570 A1 1.92831 0.00179 0.00154 0.01574 0.01682 1.94513 A2 1.87456 -0.00216 -0.00922 -0.04539 -0.05461 1.81995 A3 1.96291 0.00019 0.00282 0.01460 0.01703 1.97994 A4 1.88411 -0.00043 -0.00009 -0.00574 -0.00590 1.87822 A5 1.91377 -0.00018 0.00409 0.01241 0.01580 1.92957 A6 1.89791 0.00071 0.00064 0.00627 0.00697 1.90489 A7 2.16475 0.00305 0.00377 0.01706 0.01074 2.17549 A8 2.05115 -0.00081 0.00029 -0.04009 -0.04982 2.00134 A9 1.95572 0.00236 -0.00238 0.03452 0.03245 1.98817 A10 2.03324 -0.00122 0.01666 0.06865 0.07266 2.10591 A11 1.12082 -0.00488 -0.09527 -0.25933 -0.35291 0.76791 A12 1.85475 -0.00102 0.04348 0.06979 0.11783 1.97258 A13 2.11693 -0.00104 0.00186 -0.00557 -0.00480 2.11213 A14 2.11001 0.00006 -0.00437 -0.00360 -0.00907 2.10094 A15 2.04287 0.00148 0.00037 0.02416 0.02343 2.06630 D1 2.54842 -0.00213 -0.08532 -0.02375 -0.10544 2.44297 D2 -0.88084 0.00182 -0.02205 0.17512 0.14979 -0.73105 D3 1.27465 0.00182 0.03473 0.27039 0.30525 1.57990 D4 -1.68383 -0.00292 -0.09004 -0.04853 -0.13507 -1.81890 D5 1.17010 0.00102 -0.02678 0.15034 0.12016 1.29026 D6 -2.95759 0.00103 0.03000 0.24561 0.27562 -2.68197 D7 0.40367 -0.00334 -0.09361 -0.06177 -0.15211 0.25156 D8 -3.02559 0.00061 -0.03034 0.13710 0.10313 -2.92246 D9 -0.87010 0.00061 0.02644 0.23237 0.25858 -0.61151 D10 3.02856 0.00082 -0.00305 0.05906 0.06112 3.08968 D11 -0.29327 0.00426 -0.02063 0.16152 0.14605 -0.14721 D12 0.17194 -0.00314 -0.06137 -0.12170 -0.18960 -0.01766 D13 3.13330 0.00030 -0.07896 -0.01924 -0.10466 3.02864 D14 -1.50591 -0.00025 -0.06535 -0.05909 -0.12311 -1.62902 D15 1.45545 0.00320 -0.08294 0.04337 -0.03817 1.41728 Item Value Threshold Converged? Maximum Force 0.014693 0.000450 NO RMS Force 0.003776 0.000300 NO Maximum Displacement 0.624166 0.001800 NO RMS Displacement 0.125333 0.001200 NO Predicted change in Energy=-7.179318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032830 0.042751 -0.019765 2 6 0 -0.004433 0.229530 1.456054 3 6 0 1.053234 -0.113891 2.268498 4 1 0 1.029717 0.096418 3.353989 5 1 0 1.942074 -0.711224 1.845748 6 1 0 -0.904823 0.707471 1.876933 7 1 0 0.381136 -0.878914 2.145078 8 1 0 -1.013628 -0.300843 -0.360580 9 1 0 0.124518 1.051762 -0.423481 10 1 0 0.754698 -0.617767 -0.389419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487862 0.000000 3 C 2.537759 1.377194 0.000000 4 H 3.537527 2.165488 1.105926 0.000000 5 H 2.819373 2.196763 1.151330 1.938936 0.000000 6 H 2.190819 1.102846 2.159154 2.509487 3.180958 7 H 2.389013 1.360906 1.025772 1.683268 1.598201 8 H 1.093699 2.144744 3.349466 4.258062 3.711128 9 H 1.098111 2.055565 3.077014 4.000168 3.400151 10 H 1.092304 2.167939 2.721679 3.820837 2.532699 6 7 8 9 10 6 H 0.000000 7 H 2.059662 0.000000 8 H 2.456623 2.925381 0.000000 9 H 2.543616 3.223486 1.768862 0.000000 10 H 3.105900 2.575155 1.796732 1.784828 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272269 -0.183170 -0.005276 2 6 0 0.065471 0.468094 -0.011606 3 6 0 1.264084 -0.205972 -0.086613 4 1 0 2.223678 0.341577 -0.136006 5 1 0 1.292477 -1.354042 -0.004815 6 1 0 0.040957 1.570287 0.017374 7 1 0 0.944372 -0.068273 0.878287 8 1 0 -1.951524 0.305290 0.699137 9 1 0 -1.662331 -0.010407 -1.017131 10 1 0 -1.231345 -1.258150 0.184117 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6902840 8.8952629 7.8897509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.0899057782 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.12D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998688 -0.050353 -0.008302 -0.004192 Ang= -5.87 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.211284274 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0040 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 -0.001858360 -0.011631008 0.010688630 2 6 -0.004739679 0.040416348 -0.034364190 3 6 0.080094148 0.035086814 0.018271869 4 1 0.003869244 0.003093435 -0.013729694 5 1 -0.018063245 0.030150877 0.010114263 6 1 0.008431677 -0.007150052 0.004637081 7 1 -0.068648625 -0.097415620 0.005261544 8 1 0.000941364 0.002373320 -0.000216213 9 1 -0.000339922 0.002009838 -0.001010267 10 1 0.000313398 0.003066049 0.000346978 ------------------------------------------------------------------- Cartesian Forces: Max 0.097415620 RMS 0.030008744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090199189 RMS 0.028000915 Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.56D-02 DEPred=-7.18D-03 R=-2.17D+00 Trust test=-2.17D+00 RLast= 8.08D-01 DXMaxT set to 6.79D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.01028 0.01859 0.02347 0.05014 Eigenvalues --- 0.05405 0.06292 0.07281 0.15757 0.15992 Eigenvalues --- 0.16000 0.16017 0.16108 0.16151 0.17911 Eigenvalues --- 0.30496 0.30655 0.32032 0.34155 0.34556 Eigenvalues --- 0.34681 0.34854 0.39817 0.54058 RFO step: Lambda=-2.66360820D-02 EMin= 7.55119934D-04 Quartic linear search produced a step of -0.60547. Iteration 1 RMS(Cart)= 0.11269216 RMS(Int)= 0.00808144 Iteration 2 RMS(Cart)= 0.00725353 RMS(Int)= 0.00354762 Iteration 3 RMS(Cart)= 0.00005350 RMS(Int)= 0.00354731 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00354731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81165 -0.00919 0.01979 -0.04845 -0.02866 2.78299 R2 2.06679 -0.00152 -0.00384 0.00522 0.00138 2.06817 R3 2.07513 0.00217 -0.00444 0.00875 0.00431 2.07944 R4 2.06415 -0.00175 -0.00159 0.00069 -0.00090 2.06325 R5 2.60252 0.04222 0.01040 0.01250 0.02291 2.62543 R6 2.08408 -0.00821 -0.01200 0.03510 0.02310 2.10718 R7 2.57174 0.06256 -0.15733 0.38494 0.22761 2.79935 R8 2.08990 -0.01297 -0.01313 0.00625 -0.00688 2.08301 R9 2.17570 -0.03330 -0.04906 0.04841 -0.00065 2.17505 A1 1.94513 0.00104 -0.01018 0.02971 0.01959 1.96472 A2 1.81995 -0.00039 0.03306 -0.06354 -0.03041 1.78954 A3 1.97994 0.00010 -0.01031 0.01939 0.00907 1.98901 A4 1.87822 -0.00113 0.00357 -0.01566 -0.01192 1.86629 A5 1.92957 0.00080 -0.00956 0.01657 0.00700 1.93657 A6 1.90489 -0.00063 -0.00422 0.00662 0.00237 1.90725 A7 2.17549 -0.01190 -0.00650 0.02592 0.02723 2.20271 A8 2.00134 0.00977 0.03016 -0.07560 -0.04443 1.95691 A9 1.98817 -0.04829 -0.01965 -0.03251 -0.05991 1.92826 A10 2.10591 0.00149 -0.04399 0.05467 0.01764 2.12354 A11 0.76791 0.09020 0.21368 -0.04180 0.17111 0.93902 A12 1.97258 -0.01446 -0.07134 0.00055 -0.08209 1.89049 A13 2.11213 0.00045 0.00291 -0.01664 -0.01925 2.09287 A14 2.10094 0.00211 0.00549 0.00075 0.00071 2.10165 A15 2.06630 -0.00147 -0.01419 0.03662 0.01688 2.08318 D1 2.44297 0.03642 0.06384 0.07159 0.13303 2.57600 D2 -0.73105 0.01360 -0.09069 0.24950 0.15835 -0.57270 D3 1.57990 -0.04772 -0.18482 0.13983 -0.04198 1.53792 D4 -1.81890 0.03536 0.08178 0.03170 0.11097 -1.70793 D5 1.29026 0.01255 -0.07276 0.20961 0.13629 1.42655 D6 -2.68197 -0.04877 -0.16688 0.09994 -0.06404 -2.74601 D7 0.25156 0.03441 0.09210 0.00971 0.09935 0.35091 D8 -2.92246 0.01159 -0.06244 0.18761 0.12467 -2.79779 D9 -0.61151 -0.04973 -0.15657 0.07794 -0.07566 -0.68717 D10 3.08968 -0.01134 -0.03701 0.00825 -0.03252 3.05715 D11 -0.14721 0.00210 -0.08843 0.26835 0.17580 0.02859 D12 -0.01766 0.01264 0.11479 -0.17741 -0.05904 -0.07670 D13 3.02864 0.02608 0.06337 0.08270 0.14928 -3.10526 D14 -1.62902 -0.01329 0.07454 -0.09987 -0.02460 -1.65362 D15 1.41728 0.00015 0.02311 0.16024 0.18372 1.60100 Item Value Threshold Converged? Maximum Force 0.090199 0.000450 NO RMS Force 0.028001 0.000300 NO Maximum Displacement 0.375942 0.001800 NO RMS Displacement 0.116063 0.001200 NO Predicted change in Energy=-2.113342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038676 0.031824 -0.008613 2 6 0 0.016677 0.219299 1.451051 3 6 0 1.084135 -0.102745 2.279916 4 1 0 1.045869 0.155400 3.350861 5 1 0 2.054446 -0.536724 1.838404 6 1 0 -0.919922 0.672488 1.852036 7 1 0 0.234976 -1.077854 2.132331 8 1 0 -1.048625 -0.193128 -0.365228 9 1 0 0.219697 1.031986 -0.387795 10 1 0 0.681087 -0.695253 -0.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472695 0.000000 3 C 2.552681 1.389315 0.000000 4 H 3.532361 2.161619 1.102283 0.000000 5 H 2.848838 2.207741 1.150988 1.945197 0.000000 6 H 2.156168 1.115072 2.190962 2.525508 3.210802 7 H 2.426914 1.481351 1.301419 1.913969 1.920856 8 H 1.094428 2.145654 3.399061 4.279917 3.821400 9 H 1.100391 2.020651 3.025152 3.927914 3.283766 10 H 1.091827 2.160319 2.764322 3.853574 2.622332 6 7 8 9 10 6 H 0.000000 7 H 2.115668 0.000000 8 H 2.383719 2.944175 0.000000 9 H 2.538664 3.286745 1.763535 0.000000 10 H 3.075754 2.589805 1.801289 1.787803 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268910 -0.185097 -0.000122 2 6 0 0.058982 0.450567 -0.038416 3 6 0 1.282681 -0.206438 -0.071596 4 1 0 2.214585 0.372336 -0.179309 5 1 0 1.326163 -1.356272 -0.099246 6 1 0 -0.008316 1.563583 -0.045769 7 1 0 0.863952 0.040576 1.135607 8 1 0 -2.000664 0.404164 0.561199 9 1 0 -1.577398 -0.157514 -1.056027 10 1 0 -1.254837 -1.221063 0.344351 --------------------------------------------------------------------- Rotational constants (GHZ): 40.5095665 8.7629039 7.8705351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.0610284564 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.020984 -0.003577 -0.008082 Ang= -2.61 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999466 0.031937 0.005699 -0.003851 Ang= 3.74 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.230132295 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0065 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 0.002805754 -0.002823169 -0.001009011 2 6 -0.019015295 0.007256879 -0.008529392 3 6 0.008957298 -0.032128976 -0.002719323 4 1 0.002784013 -0.001712868 -0.010931452 5 1 -0.029483355 0.015615967 0.013721363 6 1 0.016972347 -0.006755858 0.005359653 7 1 0.013516447 0.016143111 0.007211565 8 1 0.002553230 0.000781641 0.002052082 9 1 0.000136766 0.000292206 -0.004543936 10 1 0.000772794 0.003331067 -0.000611549 ------------------------------------------------------------------- Cartesian Forces: Max 0.032128976 RMS 0.011485101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036006478 RMS 0.009509375 Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -3.28D-03 DEPred=-2.11D-02 R= 1.55D-01 Trust test= 1.55D-01 RLast= 9.44D-01 DXMaxT set to 6.79D-01 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00894 0.01443 0.02498 0.04362 Eigenvalues --- 0.05584 0.06379 0.06718 0.15795 0.16000 Eigenvalues --- 0.16001 0.16068 0.16139 0.16927 0.19906 Eigenvalues --- 0.30594 0.30969 0.32622 0.34488 0.34598 Eigenvalues --- 0.34729 0.35224 0.41627 0.72442 RFO step: Lambda=-8.00717670D-03 EMin= 1.10990636D-03 Quartic linear search produced a step of -0.27735. Iteration 1 RMS(Cart)= 0.08603600 RMS(Int)= 0.00584575 Iteration 2 RMS(Cart)= 0.00571857 RMS(Int)= 0.00156943 Iteration 3 RMS(Cart)= 0.00002624 RMS(Int)= 0.00156925 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78299 0.00364 0.01701 -0.02893 -0.01191 2.77108 R2 2.06817 -0.00319 -0.00214 -0.00218 -0.00432 2.06385 R3 2.07944 0.00186 -0.00323 0.00885 0.00562 2.08506 R4 2.06325 -0.00150 -0.00048 -0.00344 -0.00392 2.05933 R5 2.62543 -0.00936 -0.00159 0.00023 -0.00136 2.62407 R6 2.10718 -0.01507 -0.01190 -0.02276 -0.03466 2.07252 R7 2.79935 -0.00883 -0.13520 0.21582 0.08062 2.87997 R8 2.08301 -0.01112 -0.00411 -0.02566 -0.02976 2.05325 R9 2.17505 -0.03601 -0.02229 -0.07960 -0.10190 2.07315 A1 1.96472 -0.00232 -0.01010 0.01293 0.00310 1.96782 A2 1.78954 0.00593 0.02358 -0.02210 0.00141 1.79096 A3 1.98901 0.00083 -0.00724 0.01355 0.00660 1.99561 A4 1.86629 -0.00177 0.00494 -0.01543 -0.01059 1.85570 A5 1.93657 0.00094 -0.00632 0.01399 0.00814 1.94471 A6 1.90725 -0.00360 -0.00259 -0.00898 -0.01161 1.89565 A7 2.20271 0.00051 -0.01053 0.00934 0.00128 2.20399 A8 1.95691 0.01114 0.02614 0.00861 0.03714 1.99405 A9 1.92826 0.01485 0.00761 -0.00265 0.00436 1.93262 A10 2.12354 -0.01162 -0.02504 -0.01728 -0.03867 2.08487 A11 0.93902 -0.02213 0.05042 -0.10151 -0.05311 0.88591 A12 1.89049 -0.00313 -0.00991 0.01259 0.00072 1.89122 A13 2.09287 0.00231 0.00667 -0.01197 -0.00313 2.08974 A14 2.10165 -0.00108 0.00232 -0.01072 -0.00624 2.09542 A15 2.08318 -0.00145 -0.01118 0.00595 -0.00302 2.08016 D1 2.57600 -0.00809 -0.00765 -0.19494 -0.20412 2.37188 D2 -0.57270 -0.00395 -0.08546 -0.08755 -0.17143 -0.74413 D3 1.53792 0.00998 -0.07302 -0.06749 -0.14098 1.39694 D4 -1.70793 -0.00785 0.00668 -0.21966 -0.21435 -1.92228 D5 1.42655 -0.00371 -0.07113 -0.11227 -0.18166 1.24489 D6 -2.74601 0.01022 -0.05868 -0.09221 -0.15121 -2.89722 D7 0.35091 -0.00808 0.01463 -0.23753 -0.22417 0.12674 D8 -2.79779 -0.00394 -0.06318 -0.13015 -0.19148 -2.98927 D9 -0.68717 0.00999 -0.05074 -0.11008 -0.16103 -0.84820 D10 3.05715 -0.00113 -0.00793 -0.04444 -0.05494 3.00222 D11 0.02859 0.00126 -0.08927 0.12717 0.03559 0.06418 D12 -0.07670 -0.00572 0.06896 -0.16144 -0.08946 -0.16616 D13 -3.10526 -0.00334 -0.01238 0.01017 0.00107 -3.10419 D14 -1.65362 0.00370 0.04097 -0.12926 -0.08913 -1.74275 D15 1.60100 0.00609 -0.04037 0.04235 0.00141 1.60240 Item Value Threshold Converged? Maximum Force 0.036006 0.000450 NO RMS Force 0.009509 0.000300 NO Maximum Displacement 0.236574 0.001800 NO RMS Displacement 0.088066 0.001200 NO Predicted change in Energy=-5.562927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028838 0.036459 -0.012012 2 6 0 0.033872 0.244899 1.438134 3 6 0 1.063045 -0.152124 2.281567 4 1 0 1.063719 0.169588 3.319380 5 1 0 1.963434 -0.621777 1.866500 6 1 0 -0.846244 0.745341 1.859765 7 1 0 0.227147 -1.080178 2.165754 8 1 0 -1.010086 -0.306286 -0.347346 9 1 0 0.094508 1.058914 -0.407971 10 1 0 0.769107 -0.589543 -0.410716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466391 0.000000 3 C 2.547209 1.388598 0.000000 4 H 3.508501 2.146007 1.086534 0.000000 5 H 2.816244 2.158202 1.097066 1.883244 0.000000 6 H 2.161993 1.096731 2.151452 2.471827 3.124635 7 H 2.460705 1.524013 1.254361 1.895421 1.820543 8 H 1.092140 2.140465 3.351540 4.239340 3.720547 9 H 1.103364 2.018514 3.104560 3.952647 3.389812 10 H 1.089752 2.157570 2.743377 3.817943 2.571608 6 7 8 9 10 6 H 0.000000 7 H 2.139700 0.000000 8 H 2.450326 2.906084 0.000000 9 H 2.475069 3.349234 1.757149 0.000000 10 H 3.089717 2.678178 1.802714 1.781152 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267205 -0.183286 -0.000293 2 6 0 0.055221 0.449316 -0.036415 3 6 0 1.279087 -0.206088 -0.064734 4 1 0 2.191493 0.362728 -0.221320 5 1 0 1.314840 -1.301072 -0.122050 6 1 0 0.030903 1.545563 -0.014732 7 1 0 0.916672 -0.034744 1.123845 8 1 0 -1.942279 0.289921 0.716031 9 1 0 -1.670030 0.043032 -1.002253 10 1 0 -1.244218 -1.265082 0.129128 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3716102 8.7922814 7.9184674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.5003141242 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999339 -0.035923 -0.005338 0.001700 Ang= -4.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.236502374 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0053 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 0.005094151 -0.000435016 -0.000309445 2 6 -0.010657595 0.006377163 -0.011886153 3 6 -0.006580041 -0.022009085 -0.001378268 4 1 0.000610655 -0.001800669 -0.000769146 5 1 -0.003238296 0.006665528 0.002344714 6 1 0.005528298 -0.002771674 0.004382639 7 1 0.010573085 0.011912879 0.009392648 8 1 -0.000394936 0.001286257 0.000945370 9 1 -0.000999031 -0.000100742 -0.002932493 10 1 0.000063710 0.000875359 0.000210134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022009085 RMS 0.006654552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018930432 RMS 0.005599462 Search for a local minimum. Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.37D-03 DEPred=-5.56D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 1.1422D+00 1.7777D+00 Trust test= 1.15D+00 RLast= 5.93D-01 DXMaxT set to 1.14D+00 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00925 0.01307 0.02523 0.04256 Eigenvalues --- 0.05513 0.05836 0.06555 0.13864 0.15998 Eigenvalues --- 0.16025 0.16048 0.16084 0.16152 0.19152 Eigenvalues --- 0.28538 0.30924 0.31096 0.33952 0.34555 Eigenvalues --- 0.34633 0.34921 0.42783 0.53573 RFO step: Lambda=-1.10964488D-02 EMin= 2.02061277D-03 Quartic linear search produced a step of 0.50639. Iteration 1 RMS(Cart)= 0.08240372 RMS(Int)= 0.01858592 Iteration 2 RMS(Cart)= 0.01596560 RMS(Int)= 0.00420907 Iteration 3 RMS(Cart)= 0.00021538 RMS(Int)= 0.00420704 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00420704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77108 0.00167 -0.00603 -0.02455 -0.03058 2.74049 R2 2.06385 -0.00034 -0.00219 -0.00013 -0.00232 2.06153 R3 2.08506 0.00085 0.00284 0.01325 0.01609 2.10115 R4 2.05933 -0.00053 -0.00199 -0.00265 -0.00463 2.05470 R5 2.62407 -0.00180 -0.00069 0.01557 0.01488 2.63895 R6 2.07252 -0.00402 -0.01755 -0.01021 -0.02777 2.04476 R7 2.87997 -0.00453 0.04082 0.26088 0.30170 3.18167 R8 2.05325 -0.00127 -0.01507 -0.01023 -0.02530 2.02795 R9 2.07315 -0.00640 -0.05160 -0.03460 -0.08620 1.98695 A1 1.96782 -0.00204 0.00157 -0.00978 -0.00835 1.95947 A2 1.79096 0.00429 0.00072 0.01292 0.01357 1.80452 A3 1.99561 -0.00012 0.00334 0.01442 0.01757 2.01319 A4 1.85570 -0.00175 -0.00536 -0.02946 -0.03483 1.82088 A5 1.94471 0.00120 0.00412 0.01494 0.01886 1.96357 A6 1.89565 -0.00153 -0.00588 -0.00744 -0.01345 1.88220 A7 2.20399 -0.00032 0.00065 -0.02592 -0.01815 2.18584 A8 1.99405 0.00601 0.01881 0.04108 0.05408 2.04813 A9 1.93262 0.01343 0.00221 0.14143 0.13213 2.06475 A10 2.08487 -0.00578 -0.01958 -0.01602 -0.03851 2.04636 A11 0.88591 -0.01893 -0.02689 -0.17888 -0.19796 0.68795 A12 1.89122 -0.00290 0.00037 -0.03690 -0.04089 1.85033 A13 2.08974 0.00143 -0.00158 -0.01518 -0.02534 2.06440 A14 2.09542 -0.00047 -0.00316 -0.01461 -0.02634 2.06907 A15 2.08016 -0.00127 -0.00153 -0.00370 -0.01468 2.06548 D1 2.37188 -0.00633 -0.10336 0.01526 -0.09089 2.28099 D2 -0.74413 -0.00238 -0.08681 0.05552 -0.03282 -0.77695 D3 1.39694 0.00868 -0.07139 0.14709 0.08014 1.47708 D4 -1.92228 -0.00686 -0.10854 -0.01612 -0.12753 -2.04980 D5 1.24489 -0.00290 -0.09199 0.02414 -0.06946 1.17544 D6 -2.89722 0.00815 -0.07657 0.11571 0.04350 -2.85372 D7 0.12674 -0.00607 -0.11352 -0.00995 -0.12631 0.00044 D8 -2.98927 -0.00211 -0.09696 0.03031 -0.06824 -3.05751 D9 -0.84820 0.00895 -0.08155 0.12188 0.04473 -0.80348 D10 3.00222 -0.00003 -0.02782 0.01355 -0.01612 2.98610 D11 0.06418 0.00189 0.01802 0.20247 0.21631 0.28049 D12 -0.16616 -0.00401 -0.04530 -0.02787 -0.07290 -0.23906 D13 -3.10419 -0.00210 0.00054 0.16105 0.15952 -2.94467 D14 -1.74275 0.00596 -0.04513 0.11120 0.07115 -1.67160 D15 1.60240 0.00788 0.00071 0.30012 0.30357 1.90598 Item Value Threshold Converged? Maximum Force 0.018930 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.437324 0.001800 NO RMS Displacement 0.095430 0.001200 NO Predicted change in Energy=-8.594200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022086 0.042923 -0.030397 2 6 0 0.024876 0.256299 1.403257 3 6 0 1.010251 -0.239206 2.259787 4 1 0 1.019668 0.104047 3.276512 5 1 0 1.910105 -0.587710 1.842230 6 1 0 -0.807894 0.778437 1.855663 7 1 0 0.339474 -1.065779 2.397176 8 1 0 -1.002395 -0.298692 -0.365631 9 1 0 0.068609 1.069925 -0.446710 10 1 0 0.789055 -0.554950 -0.438832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450206 0.000000 3 C 2.527897 1.396472 0.000000 4 H 3.467656 2.126471 1.073145 0.000000 5 H 2.763655 2.111666 1.051449 1.824437 0.000000 6 H 2.171566 1.082038 2.122396 2.411140 3.042047 7 H 2.693150 1.683668 1.073331 1.613812 1.733031 8 H 1.090912 2.119497 3.308641 4.185230 3.666175 9 H 1.111879 2.021455 3.150499 3.962300 3.373145 10 H 1.087300 2.152994 2.726016 3.780376 2.541862 6 7 8 9 10 6 H 0.000000 7 H 2.238486 0.000000 8 H 2.476325 3.165776 0.000000 9 H 2.480755 3.566832 1.739752 0.000000 10 H 3.097236 2.916506 1.811166 1.777449 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265477 -0.185498 0.021371 2 6 0 0.034542 0.453128 -0.050773 3 6 0 1.261492 -0.213679 -0.041032 4 1 0 2.149753 0.352921 -0.244990 5 1 0 1.273290 -1.247162 -0.234212 6 1 0 0.058449 1.534817 -0.037218 7 1 0 1.232262 -0.051436 1.019563 8 1 0 -1.907915 0.268844 0.776975 9 1 0 -1.741206 0.088928 -0.945400 10 1 0 -1.247974 -1.270621 0.087883 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3629493 8.8385326 7.9396591 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.0821746588 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.18D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.008241 -0.012185 0.000955 Ang= -1.69 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.238268401 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0031 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 0.005255695 0.005400321 0.000846352 2 6 -0.003201034 0.009003400 -0.016350602 3 6 0.002079544 0.025729193 0.007448330 4 1 0.006313881 0.012483971 0.008455588 5 1 0.021857997 -0.009676351 -0.008780564 6 1 -0.006282659 0.001297388 0.002131115 7 1 -0.021110883 -0.042558979 0.005513747 8 1 -0.003242384 0.000586284 -0.000429182 9 1 -0.001944872 -0.000812119 -0.000311105 10 1 0.000274715 -0.001453109 0.001476321 ------------------------------------------------------------------- Cartesian Forces: Max 0.042558979 RMS 0.012119736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037175565 RMS 0.012839664 Search for a local minimum. Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.77D-03 DEPred=-8.59D-03 R= 2.05D-01 Trust test= 2.05D-01 RLast= 6.36D-01 DXMaxT set to 1.14D+00 ITU= 0 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00958 0.01872 0.02985 0.04154 Eigenvalues --- 0.04958 0.05800 0.06551 0.13442 0.15973 Eigenvalues --- 0.16000 0.16067 0.16083 0.16149 0.18528 Eigenvalues --- 0.30540 0.30854 0.32882 0.34552 0.34614 Eigenvalues --- 0.34750 0.37609 0.43472 0.78700 RFO step: Lambda=-5.70854031D-03 EMin= 2.06821009D-03 Quartic linear search produced a step of -0.39222. Iteration 1 RMS(Cart)= 0.04497512 RMS(Int)= 0.00306437 Iteration 2 RMS(Cart)= 0.00268812 RMS(Int)= 0.00139169 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00139166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74049 -0.00212 0.01200 -0.01689 -0.00489 2.73560 R2 2.06153 0.00286 0.00091 0.00326 0.00417 2.06569 R3 2.10115 -0.00079 -0.00631 0.00620 -0.00011 2.10104 R4 2.05470 0.00045 0.00182 -0.00110 0.00072 2.05542 R5 2.63895 0.01559 -0.00584 0.00644 0.00060 2.63955 R6 2.04476 0.00635 0.01089 0.00375 0.01464 2.05939 R7 3.18167 0.03273 -0.11833 0.21976 0.10143 3.28310 R8 2.02795 0.01206 0.00992 0.01040 0.02032 2.04828 R9 1.98695 0.02540 0.03381 0.01804 0.05185 2.03881 A1 1.95947 -0.00088 0.00327 -0.00559 -0.00228 1.95719 A2 1.80452 0.00152 -0.00532 0.00601 0.00071 1.80523 A3 2.01319 -0.00186 -0.00689 0.00605 -0.00078 2.01241 A4 1.82088 -0.00118 0.01366 -0.02609 -0.01244 1.80843 A5 1.96357 0.00146 -0.00740 0.01450 0.00716 1.97074 A6 1.88220 0.00113 0.00527 0.00076 0.00609 1.88829 A7 2.18584 -0.00506 0.00712 -0.00535 -0.00128 2.18456 A8 2.04813 0.00074 -0.02121 0.01269 -0.00653 2.04160 A9 2.06475 -0.01984 -0.05182 0.04052 -0.00667 2.05807 A10 2.04636 0.00509 0.01510 -0.00766 0.00889 2.05525 A11 0.68795 0.03718 0.07764 -0.05415 0.02036 0.70831 A12 1.85033 -0.00215 0.01604 -0.01005 0.00690 1.85723 A13 2.06440 -0.00245 0.00994 -0.03908 -0.03029 2.03411 A14 2.06907 0.00172 0.01033 -0.03349 -0.02431 2.04477 A15 2.06548 -0.00143 0.00576 -0.02939 -0.02502 2.04046 D1 2.28099 0.01619 0.03565 -0.05655 -0.01990 2.26110 D2 -0.77695 0.00462 0.01287 -0.05153 -0.03803 -0.81498 D3 1.47708 -0.01989 -0.03143 -0.00853 -0.04166 1.43542 D4 -2.04980 0.01527 0.05002 -0.08594 -0.03487 -2.08468 D5 1.17544 0.00370 0.02724 -0.08092 -0.05300 1.12243 D6 -2.85372 -0.02081 -0.01706 -0.03791 -0.05664 -2.91035 D7 0.00044 0.01669 0.04954 -0.07794 -0.02737 -0.02693 D8 -3.05751 0.00512 0.02676 -0.07292 -0.04550 -3.10301 D9 -0.80348 -0.01939 -0.01754 -0.02991 -0.04914 -0.85261 D10 2.98610 -0.00886 0.00632 -0.15515 -0.14741 2.83869 D11 0.28049 -0.00324 -0.08484 0.10130 0.01741 0.29790 D12 -0.23906 0.00251 0.02859 -0.15929 -0.12982 -0.36888 D13 -2.94467 0.00813 -0.06257 0.09716 0.03500 -2.90967 D14 -1.67160 -0.01280 -0.02791 -0.11464 -0.14414 -1.81574 D15 1.90598 -0.00717 -0.11907 0.14181 0.02068 1.92666 Item Value Threshold Converged? Maximum Force 0.037176 0.000450 NO RMS Force 0.012840 0.000300 NO Maximum Displacement 0.162751 0.001800 NO RMS Displacement 0.045561 0.001200 NO Predicted change in Energy=-5.028024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013112 0.047105 -0.025852 2 6 0 0.019998 0.246054 1.407646 3 6 0 0.993376 -0.266040 2.268643 4 1 0 1.060872 0.190171 3.249539 5 1 0 1.915743 -0.604902 1.823206 6 1 0 -0.814052 0.789886 1.850631 7 1 0 0.291136 -1.142779 2.415603 8 1 0 -0.989381 -0.303495 -0.370647 9 1 0 0.052220 1.080200 -0.431554 10 1 0 0.812865 -0.530906 -0.434162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447616 0.000000 3 C 2.525031 1.396789 0.000000 4 H 3.449941 2.116391 1.083901 0.000000 5 H 2.750383 2.119119 1.078889 1.843195 0.000000 6 H 2.171271 1.089784 2.134598 2.414942 3.065610 7 H 2.732964 1.737340 1.132877 1.750628 1.810965 8 H 1.093117 2.117351 3.301299 4.189628 3.652886 9 H 1.111821 2.019776 3.160569 3.919180 3.375829 10 H 1.087682 2.150480 2.721745 3.761796 2.513469 6 7 8 9 10 6 H 0.000000 7 H 2.296917 0.000000 8 H 2.481995 3.179200 0.000000 9 H 2.458268 3.620086 1.732989 0.000000 10 H 3.100263 2.961039 1.817647 1.781642 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261379 -0.188797 0.015530 2 6 0 0.034475 0.453882 -0.042077 3 6 0 1.263165 -0.210326 -0.029109 4 1 0 2.123903 0.356673 -0.364495 5 1 0 1.255088 -1.265233 -0.255180 6 1 0 0.046508 1.543584 -0.036442 7 1 0 1.246672 -0.056265 1.093123 8 1 0 -1.903151 0.246397 0.786011 9 1 0 -1.746373 0.122127 -0.935393 10 1 0 -1.240211 -1.275837 0.046313 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3159080 8.8396321 7.9556809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.7059467056 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.005113 -0.000983 -0.000507 Ang= -0.60 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.243782971 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0043 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 0.003649213 0.004688655 -0.000177370 2 6 -0.009063502 0.009763131 -0.016628968 3 6 0.002991169 0.003160244 0.007990168 4 1 0.001867295 0.000746614 0.003252789 5 1 0.004021280 -0.005362125 -0.000533898 6 1 -0.001805795 -0.000884245 0.000698876 7 1 0.002756217 -0.009883329 0.004962695 8 1 -0.002247540 0.000303378 -0.000557064 9 1 -0.001502436 -0.000820893 -0.000201778 10 1 -0.000665900 -0.001711431 0.001194551 ------------------------------------------------------------------- Cartesian Forces: Max 0.016628968 RMS 0.005097685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013322665 RMS 0.003233994 Search for a local minimum. Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.51D-03 DEPred=-5.03D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.9210D+00 9.1987D-01 Trust test= 1.10D+00 RLast= 3.07D-01 DXMaxT set to 1.14D+00 ITU= 1 0 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00824 0.01950 0.03153 0.04372 Eigenvalues --- 0.05018 0.06262 0.06776 0.13579 0.15943 Eigenvalues --- 0.16003 0.16066 0.16135 0.16169 0.18315 Eigenvalues --- 0.30561 0.30825 0.33014 0.34552 0.34568 Eigenvalues --- 0.34810 0.37123 0.45900 0.73904 RFO step: Lambda=-4.82636342D-03 EMin= 2.08278771D-03 Quartic linear search produced a step of 0.14597. Iteration 1 RMS(Cart)= 0.05641074 RMS(Int)= 0.01581895 Iteration 2 RMS(Cart)= 0.01516433 RMS(Int)= 0.00103815 Iteration 3 RMS(Cart)= 0.00006041 RMS(Int)= 0.00103723 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00103723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73560 -0.00058 -0.00071 -0.02755 -0.02826 2.70733 R2 2.06569 0.00209 0.00061 0.00825 0.00886 2.07455 R3 2.10104 -0.00078 -0.00002 0.00457 0.00455 2.10559 R4 2.05542 -0.00004 0.00011 -0.00108 -0.00098 2.05444 R5 2.63955 0.01332 0.00009 0.03519 0.03527 2.67482 R6 2.05939 0.00122 0.00214 0.00456 0.00670 2.06609 R7 3.28310 0.01121 0.01480 0.28592 0.30072 3.58382 R8 2.04828 0.00337 0.00297 0.01128 0.01425 2.06253 R9 2.03881 0.00534 0.00757 0.02385 0.03141 2.07022 A1 1.95719 -0.00046 -0.00033 -0.00023 -0.00064 1.95655 A2 1.80523 0.00126 0.00010 -0.01051 -0.01046 1.79478 A3 2.01241 -0.00125 -0.00011 0.00262 0.00248 2.01489 A4 1.80843 -0.00098 -0.00182 -0.02535 -0.02730 1.78113 A5 1.97074 0.00057 0.00105 0.01341 0.01440 1.98514 A6 1.88829 0.00105 0.00089 0.01527 0.01617 1.90446 A7 2.18456 0.00259 -0.00019 0.02077 0.01724 2.20180 A8 2.04160 -0.00126 -0.00095 -0.02490 -0.02716 2.01444 A9 2.05807 0.00068 -0.00097 -0.01832 -0.01657 2.04150 A10 2.05525 -0.00134 0.00130 -0.00212 -0.00141 2.05384 A11 0.70831 -0.00016 0.00297 -0.08934 -0.08539 0.62293 A12 1.85723 0.00005 0.00101 0.03047 0.03040 1.88763 A13 2.03411 0.00160 -0.00442 -0.01005 -0.01640 2.01771 A14 2.04477 0.00270 -0.00355 -0.00597 -0.01143 2.03334 A15 2.04046 -0.00229 -0.00365 -0.02483 -0.03098 2.00949 D1 2.26110 0.00026 -0.00290 -0.03388 -0.03662 2.22448 D2 -0.81498 0.00050 -0.00555 0.08202 0.07618 -0.73880 D3 1.43542 -0.00005 -0.00608 0.08271 0.07668 1.51210 D4 -2.08468 -0.00039 -0.00509 -0.06881 -0.07367 -2.15835 D5 1.12243 -0.00015 -0.00774 0.04709 0.03913 1.16156 D6 -2.91035 -0.00070 -0.00827 0.04778 0.03963 -2.87072 D7 -0.02693 0.00107 -0.00400 -0.05573 -0.05955 -0.08648 D8 -3.10301 0.00131 -0.00664 0.06017 0.05325 -3.04976 D9 -0.85261 0.00076 -0.00717 0.06086 0.05375 -0.79886 D10 2.83869 0.00074 -0.02152 -0.06427 -0.08433 2.75436 D11 0.29790 -0.00174 0.00254 0.01112 0.01417 0.31207 D12 -0.36888 0.00050 -0.01895 -0.18177 -0.20025 -0.56913 D13 -2.90967 -0.00198 0.00511 -0.10637 -0.10175 -3.01142 D14 -1.81574 -0.00114 -0.02104 -0.17520 -0.19673 -2.01247 D15 1.92666 -0.00362 0.00302 -0.09980 -0.09823 1.82842 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.003234 0.000300 NO Maximum Displacement 0.213482 0.001800 NO RMS Displacement 0.064262 0.001200 NO Predicted change in Energy=-2.957874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012485 0.062828 -0.032133 2 6 0 0.021705 0.275888 1.384182 3 6 0 0.956306 -0.280447 2.290009 4 1 0 1.077690 0.257182 3.232064 5 1 0 1.881982 -0.674736 1.856640 6 1 0 -0.849805 0.786065 1.803179 7 1 0 0.404106 -1.230135 2.471512 8 1 0 -1.001108 -0.267792 -0.376355 9 1 0 0.041354 1.098495 -0.439570 10 1 0 0.809918 -0.522054 -0.436475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432659 0.000000 3 C 2.539437 1.415455 0.000000 4 H 3.446917 2.128409 1.091442 0.000000 5 H 2.774972 2.141853 1.095513 1.845846 0.000000 6 H 2.143023 1.093328 2.153251 2.456963 3.098299 7 H 2.848428 1.896476 1.113452 1.801185 1.694301 8 H 1.097804 2.107421 3.307738 4.197343 3.669343 9 H 1.114230 2.000785 3.192056 3.906750 3.435817 10 H 1.087164 2.138407 2.741080 3.759932 2.535944 6 7 8 9 10 6 H 0.000000 7 H 2.466581 0.000000 8 H 2.425670 3.318294 0.000000 9 H 2.433454 3.745465 1.719728 0.000000 10 H 3.079270 3.020339 1.829775 1.793566 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262260 -0.202337 0.010310 2 6 0 0.010154 0.454341 -0.037136 3 6 0 1.276767 -0.177418 -0.027948 4 1 0 2.100034 0.410325 -0.437868 5 1 0 1.293540 -1.242751 -0.282770 6 1 0 -0.016872 1.539803 0.090958 7 1 0 1.377748 -0.238503 1.079232 8 1 0 -1.901416 0.192795 0.810638 9 1 0 -1.771895 0.179160 -0.904152 10 1 0 -1.229101 -1.288341 -0.027399 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3485846 8.7098059 7.8576929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.3367106441 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999476 -0.031417 -0.004412 -0.006384 Ang= -3.71 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.244608907 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0046 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 0.006403217 0.005800729 -0.004247284 2 6 -0.017153275 -0.008408248 -0.004134292 3 6 0.017193083 0.000061144 0.000220313 4 1 -0.001813396 -0.004841771 0.000765648 5 1 0.000370736 0.007369084 -0.000442418 6 1 0.004013013 0.004541399 0.001139739 7 1 -0.006850487 -0.003006061 0.008146128 8 1 -0.000795180 0.000486131 0.000720271 9 1 -0.000444631 -0.000839780 -0.001878606 10 1 -0.000923081 -0.001162624 -0.000289499 ------------------------------------------------------------------- Cartesian Forces: Max 0.017193083 RMS 0.005833189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009730355 RMS 0.003668110 Search for a local minimum. Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.26D-04 DEPred=-2.96D-03 R= 2.79D-01 Trust test= 2.79D-01 RLast= 4.93D-01 DXMaxT set to 1.14D+00 ITU= 0 1 0 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01388 0.02929 0.03204 0.04663 Eigenvalues --- 0.04678 0.06043 0.06823 0.13204 0.15570 Eigenvalues --- 0.16010 0.16049 0.16122 0.17036 0.18170 Eigenvalues --- 0.30646 0.30923 0.33032 0.34533 0.34557 Eigenvalues --- 0.34769 0.37399 0.42395 0.73943 RFO step: Lambda=-3.40587840D-03 EMin= 2.13284834D-03 Quartic linear search produced a step of -0.39418. Iteration 1 RMS(Cart)= 0.05259728 RMS(Int)= 0.00187453 Iteration 2 RMS(Cart)= 0.00195644 RMS(Int)= 0.00089786 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00089786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70733 0.00489 0.01114 -0.00490 0.00624 2.71357 R2 2.07455 0.00034 -0.00349 0.00785 0.00436 2.07890 R3 2.10559 -0.00011 -0.00179 0.00229 0.00049 2.10608 R4 2.05444 0.00003 0.00039 -0.00093 -0.00055 2.05389 R5 2.67482 0.00973 -0.01390 0.04495 0.03104 2.70587 R6 2.06609 -0.00064 -0.00264 0.00327 0.00062 2.06672 R7 3.58382 0.00568 -0.11854 0.22574 0.10720 3.69102 R8 2.06253 -0.00193 -0.00562 0.00929 0.00367 2.06620 R9 2.07022 -0.00216 -0.01238 0.01476 0.00237 2.07259 A1 1.95655 -0.00219 0.00025 -0.01944 -0.01918 1.93737 A2 1.79478 0.00337 0.00412 0.02732 0.03138 1.82615 A3 2.01489 0.00077 -0.00098 0.00116 -0.00007 2.01482 A4 1.78113 -0.00100 0.01076 -0.02741 -0.01637 1.76476 A5 1.98514 0.00021 -0.00568 0.00161 -0.00421 1.98093 A6 1.90446 -0.00100 -0.00637 0.01819 0.01148 1.91594 A7 2.20180 -0.00205 -0.00680 0.00700 0.00041 2.20222 A8 2.01444 0.00209 0.01071 0.01062 0.01865 2.03309 A9 2.04150 -0.00014 0.00653 0.07294 0.07741 2.11891 A10 2.05384 0.00079 0.00056 -0.00683 -0.00748 2.04636 A11 0.62293 0.00638 0.03366 -0.03933 -0.00332 0.61961 A12 1.88763 -0.00279 -0.01199 -0.00181 -0.01581 1.87182 A13 2.01771 0.00434 0.00646 0.00766 0.01466 2.03237 A14 2.03334 -0.00485 0.00451 -0.01162 -0.00658 2.02675 A15 2.00949 -0.00039 0.01221 -0.02351 -0.01061 1.99888 D1 2.22448 0.00462 0.01443 0.10552 0.11970 2.34418 D2 -0.73880 -0.00116 -0.03003 0.03333 0.00263 -0.73617 D3 1.51210 -0.00336 -0.03023 0.11621 0.08726 1.59936 D4 -2.15835 0.00435 0.02904 0.08064 0.10914 -2.04921 D5 1.16156 -0.00143 -0.01542 0.00844 -0.00794 1.15362 D6 -2.87072 -0.00363 -0.01562 0.09133 0.07669 -2.79403 D7 -0.08648 0.00578 0.02347 0.12173 0.14489 0.05841 D8 -3.04976 0.00000 -0.02099 0.04954 0.02782 -3.02195 D9 -0.79886 -0.00220 -0.02119 0.13242 0.11245 -0.68642 D10 2.75436 -0.00187 0.03324 -0.06128 -0.02802 2.72634 D11 0.31207 -0.00054 -0.00559 -0.01506 -0.02037 0.29170 D12 -0.56913 0.00414 0.07893 0.01399 0.09222 -0.47691 D13 -3.01142 0.00547 0.04011 0.06020 0.09988 -2.91154 D14 -2.01247 0.00596 0.07755 0.03512 0.11296 -1.89951 D15 1.82842 0.00729 0.03872 0.08134 0.12061 1.94904 Item Value Threshold Converged? Maximum Force 0.009730 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.190476 0.001800 NO RMS Displacement 0.052561 0.001200 NO Predicted change in Energy=-2.681344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014211 0.070020 -0.050401 2 6 0 -0.008812 0.236641 1.375851 3 6 0 0.967304 -0.285394 2.284127 4 1 0 1.070054 0.234784 3.240342 5 1 0 1.915161 -0.611778 1.839218 6 1 0 -0.861765 0.767359 1.808171 7 1 0 0.416774 -1.247399 2.572308 8 1 0 -1.016309 -0.205080 -0.411452 9 1 0 0.083569 1.103872 -0.454975 10 1 0 0.777898 -0.557731 -0.450134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435961 0.000000 3 C 2.557285 1.431883 0.000000 4 H 3.468684 2.154132 1.093385 0.000000 5 H 2.785315 2.153183 1.096770 1.842288 0.000000 6 H 2.158453 1.093659 2.163403 2.463061 3.100693 7 H 2.966469 1.953205 1.145244 1.752116 1.785105 8 H 1.100109 2.098718 3.347733 4.228711 3.718123 9 H 1.114491 2.027942 3.195892 3.922223 3.400221 10 H 1.086873 2.141065 2.754310 3.785901 2.556838 6 7 8 9 10 6 H 0.000000 7 H 2.505557 0.000000 8 H 2.428220 3.470300 0.000000 9 H 2.475627 3.847589 1.710258 0.000000 10 H 3.089385 3.121091 1.828944 1.800844 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273902 -0.202478 0.014660 2 6 0 0.002543 0.454143 -0.024347 3 6 0 1.282880 -0.186903 -0.033636 4 1 0 2.111609 0.386748 -0.457455 5 1 0 1.287487 -1.252660 -0.292569 6 1 0 -0.009924 1.547168 0.010727 7 1 0 1.489398 -0.144177 1.092023 8 1 0 -1.938992 0.271909 0.751444 9 1 0 -1.769297 0.088182 -0.940427 10 1 0 -1.239406 -1.285740 0.096198 --------------------------------------------------------------------- Rotational constants (GHZ): 41.1398204 8.5503634 7.7257283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.7879101013 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999681 0.025165 -0.002197 -0.000158 Ang= 2.90 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.246732703 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090684 0.001117111 -0.001472671 2 6 -0.001527091 0.000437247 0.003332088 3 6 -0.000327040 -0.012494836 0.001244192 4 1 -0.001222117 0.001455842 -0.002491851 5 1 -0.004285461 0.002357434 0.001234986 6 1 0.001456776 -0.000069325 -0.000006621 7 1 0.004617346 0.008432600 -0.002449182 8 1 0.000651194 -0.000481317 0.000307318 9 1 0.000699365 -0.000858581 0.000820992 10 1 0.000027714 0.000103825 -0.000519252 ------------------------------------------------------------------- Cartesian Forces: Max 0.012494836 RMS 0.003233073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008275596 RMS 0.002849968 Search for a local minimum. Step number 12 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.12D-03 DEPred=-2.68D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 1.9210D+00 1.1326D+00 Trust test= 7.92D-01 RLast= 3.78D-01 DXMaxT set to 1.14D+00 ITU= 1 0 1 0 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01044 0.02762 0.03273 0.04703 Eigenvalues --- 0.05723 0.06193 0.06830 0.13325 0.15963 Eigenvalues --- 0.16026 0.16107 0.16597 0.17630 0.18083 Eigenvalues --- 0.30649 0.30780 0.33059 0.34494 0.34563 Eigenvalues --- 0.34766 0.38063 0.40808 0.87958 RFO step: Lambda=-7.63383173D-04 EMin= 2.28852084D-03 Quartic linear search produced a step of -0.11379. Iteration 1 RMS(Cart)= 0.02705151 RMS(Int)= 0.00089834 Iteration 2 RMS(Cart)= 0.00076119 RMS(Int)= 0.00051455 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00051455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71357 0.00087 -0.00071 -0.00138 -0.00209 2.71148 R2 2.07890 -0.00057 -0.00050 0.00040 -0.00009 2.07881 R3 2.10608 -0.00103 -0.00006 -0.00073 -0.00079 2.10530 R4 2.05389 0.00015 0.00006 0.00006 0.00012 2.05401 R5 2.70587 -0.00082 -0.00353 0.01215 0.00862 2.71449 R6 2.06672 -0.00117 -0.00007 -0.00255 -0.00263 2.06409 R7 3.69102 -0.00690 -0.01220 0.05856 0.04636 3.73738 R8 2.06620 -0.00160 -0.00042 -0.00108 -0.00149 2.06470 R9 2.07259 -0.00491 -0.00027 -0.00829 -0.00856 2.06403 A1 1.93737 -0.00010 0.00218 -0.00481 -0.00263 1.93474 A2 1.82615 -0.00079 -0.00357 0.00212 -0.00144 1.82472 A3 2.01482 0.00068 0.00001 0.00418 0.00422 2.01904 A4 1.76476 0.00072 0.00186 -0.00247 -0.00063 1.76413 A5 1.98093 -0.00037 0.00048 0.00042 0.00092 1.98185 A6 1.91594 -0.00019 -0.00131 -0.00006 -0.00132 1.91462 A7 2.20222 0.00123 -0.00005 -0.00295 -0.00269 2.19953 A8 2.03309 0.00026 -0.00212 0.01156 0.00943 2.04252 A9 2.11891 0.00395 -0.00881 0.02603 0.01686 2.13577 A10 2.04636 -0.00158 0.00085 -0.00678 -0.00580 2.04056 A11 0.61961 -0.00828 0.00038 -0.02618 -0.02586 0.59375 A12 1.87182 0.00058 0.00180 0.00583 0.00746 1.87927 A13 2.03237 -0.00361 -0.00167 -0.03278 -0.03594 1.99643 A14 2.02675 -0.00039 0.00075 -0.02029 -0.02102 2.00574 A15 1.99888 0.00201 0.00121 -0.01048 -0.01138 1.98750 D1 2.34418 -0.00367 -0.01362 0.04856 0.03493 2.37911 D2 -0.73617 -0.00155 -0.00030 0.01195 0.01160 -0.72457 D3 1.59936 0.00484 -0.00993 0.07059 0.06068 1.66004 D4 -2.04921 -0.00327 -0.01242 0.04485 0.03245 -2.01676 D5 1.15362 -0.00115 0.00090 0.00824 0.00912 1.16275 D6 -2.79403 0.00524 -0.00873 0.06687 0.05820 -2.73583 D7 0.05841 -0.00367 -0.01649 0.04873 0.03224 0.09065 D8 -3.02195 -0.00155 -0.00317 0.01213 0.00892 -3.01303 D9 -0.68642 0.00484 -0.01280 0.07076 0.05800 -0.62842 D10 2.72634 -0.00050 0.00319 -0.07417 -0.07058 2.65575 D11 0.29170 0.00135 0.00232 0.01512 0.01694 0.30864 D12 -0.47691 -0.00257 -0.01049 -0.03675 -0.04680 -0.52371 D13 -2.91154 -0.00073 -0.01136 0.05255 0.04072 -2.87082 D14 -1.89951 0.00002 -0.01285 -0.03866 -0.05100 -1.95051 D15 1.94904 0.00186 -0.01372 0.05063 0.03652 1.98556 Item Value Threshold Converged? Maximum Force 0.008276 0.000450 NO RMS Force 0.002850 0.000300 NO Maximum Displacement 0.059507 0.001800 NO RMS Displacement 0.027287 0.001200 NO Predicted change in Energy=-4.160804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013269 0.069910 -0.050224 2 6 0 -0.022764 0.219619 1.376767 3 6 0 0.954442 -0.307652 2.288046 4 1 0 1.066600 0.266274 3.210972 5 1 0 1.902552 -0.596969 1.829389 6 1 0 -0.868220 0.755410 1.814016 7 1 0 0.446788 -1.261813 2.600010 8 1 0 -1.018154 -0.174839 -0.424973 9 1 0 0.113863 1.106002 -0.439474 10 1 0 0.767827 -0.570649 -0.451475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434854 0.000000 3 C 2.558618 1.436446 0.000000 4 H 3.440941 2.133822 1.092594 0.000000 5 H 2.765510 2.139749 1.092237 1.831058 0.000000 6 H 2.162462 1.092270 2.162615 2.436035 3.083236 7 H 3.001479 1.977736 1.124925 1.758548 1.776267 8 H 1.100060 2.095869 3.356970 4.214365 3.713606 9 H 1.114076 2.025604 3.185021 3.865049 3.353693 10 H 1.086936 2.142902 2.758436 3.768716 2.547673 6 7 8 9 10 6 H 0.000000 7 H 2.533025 0.000000 8 H 2.429180 3.532434 0.000000 9 H 2.483066 3.867279 1.709452 0.000000 10 H 3.093143 3.145208 1.829507 1.799714 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273608 -0.202814 0.013914 2 6 0 0.000732 0.456053 -0.013619 3 6 0 1.284671 -0.187957 -0.024989 4 1 0 2.075230 0.390456 -0.508948 5 1 0 1.268541 -1.241549 -0.312507 6 1 0 -0.004491 1.548062 0.009676 7 1 0 1.535107 -0.160353 1.071358 8 1 0 -1.952102 0.286567 0.728257 9 1 0 -1.750526 0.069651 -0.955352 10 1 0 -1.242524 -1.284529 0.115677 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0790602 8.5531169 7.7273041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8305055610 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000555 -0.001142 0.000124 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247184590 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0052 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 -0.001579338 0.000376545 -0.000743526 2 6 0.000513356 -0.000276842 0.002593158 3 6 0.001499132 -0.001765616 -0.002641989 4 1 -0.001363686 -0.000635885 -0.000043930 5 1 -0.001660725 0.000002441 0.000522640 6 1 0.000067433 0.000115451 -0.000643888 7 1 0.001137308 0.002578644 0.000545753 8 1 0.000554064 -0.000381071 -0.000108069 9 1 0.000590688 -0.000195959 0.000628184 10 1 0.000241768 0.000182292 -0.000108332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641989 RMS 0.001124247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667137 RMS 0.000984582 Search for a local minimum. Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -4.52D-04 DEPred=-4.16D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.9210D+00 5.4030D-01 Trust test= 1.09D+00 RLast= 1.80D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 1 0 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01179 0.02627 0.03255 0.04787 Eigenvalues --- 0.05399 0.06298 0.07519 0.13647 0.15903 Eigenvalues --- 0.16025 0.16059 0.16574 0.17310 0.17794 Eigenvalues --- 0.30652 0.30790 0.32850 0.34488 0.34552 Eigenvalues --- 0.34778 0.36909 0.41440 0.75017 RFO step: Lambda=-1.48976700D-04 EMin= 2.37508892D-03 Quartic linear search produced a step of 0.07216. Iteration 1 RMS(Cart)= 0.00921626 RMS(Int)= 0.00007493 Iteration 2 RMS(Cart)= 0.00005582 RMS(Int)= 0.00005450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71148 0.00033 -0.00015 -0.00017 -0.00032 2.71116 R2 2.07881 -0.00038 -0.00001 -0.00128 -0.00129 2.07753 R3 2.10530 -0.00033 -0.00006 -0.00095 -0.00101 2.10429 R4 2.05401 0.00011 0.00001 0.00035 0.00036 2.05437 R5 2.71449 -0.00153 0.00062 -0.00269 -0.00207 2.71242 R6 2.06409 -0.00025 -0.00019 -0.00044 -0.00063 2.06346 R7 3.73738 -0.00132 0.00335 0.00440 0.00775 3.74513 R8 2.06470 -0.00051 -0.00011 -0.00141 -0.00152 2.06318 R9 2.06403 -0.00166 -0.00062 -0.00543 -0.00604 2.05798 A1 1.93474 0.00063 -0.00019 0.00678 0.00659 1.94133 A2 1.82472 -0.00087 -0.00010 -0.00832 -0.00843 1.81628 A3 2.01904 -0.00004 0.00030 -0.00100 -0.00072 2.01832 A4 1.76413 0.00050 -0.00005 0.00650 0.00648 1.77060 A5 1.98185 -0.00028 0.00007 -0.00008 -0.00003 1.98182 A6 1.91462 0.00007 -0.00010 -0.00406 -0.00419 1.91043 A7 2.19953 0.00017 -0.00019 -0.00413 -0.00427 2.19526 A8 2.04252 -0.00055 0.00068 -0.00227 -0.00166 2.04086 A9 2.13577 0.00162 0.00122 0.01078 0.01191 2.14768 A10 2.04056 0.00036 -0.00042 0.00666 0.00620 2.04675 A11 0.59375 -0.00267 -0.00187 -0.00345 -0.00516 0.58859 A12 1.87927 0.00029 0.00054 -0.00141 -0.00091 1.87837 A13 1.99643 -0.00063 -0.00259 -0.00619 -0.00888 1.98755 A14 2.00574 0.00030 -0.00152 0.00359 0.00197 2.00770 A15 1.98750 0.00075 -0.00082 0.00825 0.00728 1.99478 D1 2.37911 -0.00121 0.00252 0.00032 0.00281 2.38192 D2 -0.72457 -0.00055 0.00084 -0.00825 -0.00742 -0.73200 D3 1.66004 0.00147 0.00438 0.00106 0.00551 1.66555 D4 -2.01676 -0.00082 0.00234 0.00640 0.00869 -2.00807 D5 1.16275 -0.00016 0.00066 -0.00217 -0.00155 1.16120 D6 -2.73583 0.00186 0.00420 0.00714 0.01139 -2.72444 D7 0.09065 -0.00138 0.00233 -0.00522 -0.00292 0.08773 D8 -3.01303 -0.00072 0.00064 -0.01379 -0.01316 -3.02619 D9 -0.62842 0.00130 0.00418 -0.00447 -0.00023 -0.62865 D10 2.65575 0.00046 -0.00509 0.00149 -0.00358 2.65217 D11 0.30864 -0.00035 0.00122 -0.00844 -0.00727 0.30137 D12 -0.52371 -0.00022 -0.00338 0.00989 0.00653 -0.51718 D13 -2.87082 -0.00103 0.00294 -0.00005 0.00284 -2.86798 D14 -1.95051 0.00172 -0.00368 0.02558 0.02196 -1.92855 D15 1.98556 0.00091 0.00264 0.01565 0.01828 2.00384 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.034793 0.001800 NO RMS Displacement 0.009226 0.001200 NO Predicted change in Energy=-7.701031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015366 0.068978 -0.049835 2 6 0 -0.025941 0.215556 1.377304 3 6 0 0.955477 -0.311631 2.282358 4 1 0 1.064095 0.266411 3.202180 5 1 0 1.898593 -0.601727 1.821510 6 1 0 -0.869190 0.755562 1.812789 7 1 0 0.450770 -1.254155 2.618422 8 1 0 -1.016470 -0.176319 -0.432268 9 1 0 0.117064 1.108068 -0.427629 10 1 0 0.770631 -0.565451 -0.451775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434686 0.000000 3 C 2.554707 1.435350 0.000000 4 H 3.432174 2.126250 1.091789 0.000000 5 H 2.759532 2.137546 1.089039 1.832021 0.000000 6 H 2.160968 1.091935 2.165365 2.430487 3.082683 7 H 3.014558 1.981836 1.120722 1.740420 1.776774 8 H 1.099380 2.099825 3.357988 4.211173 3.709189 9 H 1.113541 2.018616 3.172147 3.844576 3.340041 10 H 1.087128 2.142435 2.752105 3.758923 2.538000 6 7 8 9 10 6 H 0.000000 7 H 2.535803 0.000000 8 H 2.435236 3.552637 0.000000 9 H 2.473142 3.869093 1.713059 0.000000 10 H 3.092303 3.162710 1.829081 1.796775 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272745 -0.202335 0.015530 2 6 0 0.001042 0.457238 -0.011927 3 6 0 1.281620 -0.190981 -0.024714 4 1 0 2.066313 0.390233 -0.513026 5 1 0 1.262785 -1.243036 -0.305482 6 1 0 -0.006929 1.549045 0.002808 7 1 0 1.553980 -0.145971 1.061478 8 1 0 -1.956807 0.282406 0.726671 9 1 0 -1.738730 0.068376 -0.958916 10 1 0 -1.240110 -1.284581 0.113130 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0564740 8.5763376 7.7412704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8949909984 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001378 -0.000319 -0.000076 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247272746 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0050 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 -0.000573412 0.000264259 -0.000699889 2 6 0.000435957 -0.000705989 0.001159713 3 6 -0.000349569 0.000310428 -0.000799107 4 1 -0.000015562 0.000399235 0.000397797 5 1 -0.000074722 -0.000609904 0.000013659 6 1 -0.000119503 -0.000302739 -0.000102367 7 1 0.000224751 0.000449368 0.000039860 8 1 0.000253835 -0.000022279 -0.000034741 9 1 0.000239282 0.000265211 0.000015574 10 1 -0.000021055 -0.000047591 0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159713 RMS 0.000409954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658107 RMS 0.000287155 Search for a local minimum. Step number 14 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -8.82D-05 DEPred=-7.70D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.9210D+00 1.3619D-01 Trust test= 1.14D+00 RLast= 4.54D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00219 0.01208 0.02482 0.03414 0.04742 Eigenvalues --- 0.05022 0.06314 0.07382 0.13459 0.15864 Eigenvalues --- 0.16028 0.16071 0.16625 0.17129 0.18581 Eigenvalues --- 0.30596 0.30701 0.32695 0.34506 0.34599 Eigenvalues --- 0.34714 0.38787 0.41529 0.71166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-5.03806303D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56667 -0.56667 Iteration 1 RMS(Cart)= 0.01517546 RMS(Int)= 0.00016456 Iteration 2 RMS(Cart)= 0.00018252 RMS(Int)= 0.00003818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71116 0.00066 -0.00018 0.00339 0.00321 2.71437 R2 2.07753 -0.00021 -0.00073 -0.00066 -0.00139 2.07614 R3 2.10429 0.00027 -0.00057 0.00115 0.00057 2.10486 R4 2.05437 0.00001 0.00021 -0.00001 0.00020 2.05457 R5 2.71242 -0.00058 -0.00117 -0.00019 -0.00136 2.71106 R6 2.06346 -0.00010 -0.00036 -0.00087 -0.00122 2.06223 R7 3.74513 -0.00025 0.00439 -0.00623 -0.00184 3.74329 R8 2.06318 0.00055 -0.00086 0.00206 0.00119 2.06437 R9 2.05798 0.00009 -0.00343 0.00111 -0.00232 2.05567 A1 1.94133 0.00022 0.00374 -0.00045 0.00328 1.94462 A2 1.81628 -0.00017 -0.00478 0.00176 -0.00303 1.81326 A3 2.01832 -0.00007 -0.00041 -0.00042 -0.00084 2.01748 A4 1.77060 0.00010 0.00367 0.00060 0.00428 1.77489 A5 1.98182 -0.00010 -0.00002 -0.00075 -0.00077 1.98105 A6 1.91043 0.00003 -0.00237 -0.00035 -0.00275 1.90768 A7 2.19526 0.00035 -0.00242 0.00038 -0.00201 2.19325 A8 2.04086 -0.00029 -0.00094 0.00053 -0.00049 2.04037 A9 2.14768 0.00060 0.00675 0.00457 0.01128 2.15896 A10 2.04675 -0.00006 0.00351 -0.00074 0.00273 2.04949 A11 0.58859 -0.00049 -0.00292 0.00163 -0.00113 0.58746 A12 1.87837 -0.00006 -0.00051 -0.00175 -0.00229 1.87607 A13 1.98755 -0.00023 -0.00503 0.00015 -0.00489 1.98266 A14 2.00770 0.00038 0.00111 0.00264 0.00376 2.01146 A15 1.99478 0.00009 0.00412 -0.00015 0.00398 1.99876 D1 2.38192 -0.00012 0.00159 0.03607 0.03762 2.41954 D2 -0.73200 -0.00008 -0.00421 0.02821 0.02400 -0.70800 D3 1.66555 0.00022 0.00312 0.03238 0.03556 1.70111 D4 -2.00807 -0.00001 0.00492 0.03745 0.04231 -1.96576 D5 1.16120 0.00003 -0.00088 0.02958 0.02869 1.18989 D6 -2.72444 0.00034 0.00645 0.03376 0.04026 -2.68419 D7 0.08773 -0.00013 -0.00166 0.03801 0.03631 0.12404 D8 -3.02619 -0.00009 -0.00746 0.03015 0.02269 -3.00350 D9 -0.62865 0.00022 -0.00013 0.03432 0.03426 -0.59439 D10 2.65217 -0.00015 -0.00203 -0.01483 -0.01687 2.63530 D11 0.30137 -0.00045 -0.00412 -0.01762 -0.02175 0.27962 D12 -0.51718 -0.00019 0.00370 -0.00692 -0.00323 -0.52041 D13 -2.86798 -0.00049 0.00161 -0.00972 -0.00811 -2.87609 D14 -1.92855 0.00021 0.01245 -0.00593 0.00654 -1.92201 D15 2.00384 -0.00009 0.01036 -0.00872 0.00165 2.00549 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.044098 0.001800 NO RMS Displacement 0.015178 0.001200 NO Predicted change in Energy=-2.550162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018081 0.068317 -0.050460 2 6 0 -0.033541 0.205477 1.379277 3 6 0 0.957484 -0.309528 2.279723 4 1 0 1.063299 0.276799 3.195367 5 1 0 1.898790 -0.598792 1.817550 6 1 0 -0.880754 0.737576 1.815178 7 1 0 0.462023 -1.249823 2.628413 8 1 0 -1.019460 -0.155973 -0.442833 9 1 0 0.140399 1.108059 -0.417161 10 1 0 0.759504 -0.576819 -0.452001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436383 0.000000 3 C 2.554261 1.434631 0.000000 4 H 3.427571 2.122812 1.092420 0.000000 5 H 2.758422 2.138419 1.087811 1.833872 0.000000 6 H 2.161646 1.091288 2.165953 2.428288 3.084112 7 H 3.023963 1.980865 1.118580 1.735956 1.773595 8 H 1.098645 2.103037 3.368115 4.214460 3.717741 9 H 1.113844 2.017943 3.154420 3.820091 3.316505 10 H 1.087233 2.143475 2.751900 3.758224 2.539550 6 7 8 9 10 6 H 0.000000 7 H 2.532619 0.000000 8 H 2.432340 3.581040 0.000000 9 H 2.482609 3.865045 1.715724 0.000000 10 H 3.091631 3.167077 1.828089 1.795361 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273604 -0.201382 0.015898 2 6 0 0.002070 0.458393 -0.007604 3 6 0 1.280305 -0.192727 -0.025591 4 1 0 2.059315 0.386846 -0.526212 5 1 0 1.260223 -1.247124 -0.292378 6 1 0 -0.006113 1.549611 0.001582 7 1 0 1.565650 -0.134223 1.054397 8 1 0 -1.971500 0.298971 0.701178 9 1 0 -1.718408 0.041104 -0.976069 10 1 0 -1.241797 -1.280892 0.141289 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0105194 8.5802524 7.7415232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8984298986 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.14D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005168 0.000346 0.000102 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247301452 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0050 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 -0.001464825 -0.000532144 0.000158175 2 6 0.001649951 0.000155622 -0.000990415 3 6 -0.001208649 0.000852332 0.000029533 4 1 0.000365656 0.000251483 0.000245165 5 1 0.000568394 -0.000371577 -0.000377769 6 1 -0.000427059 -0.000373776 0.000308356 7 1 -0.000352205 -0.000562081 0.000483292 8 1 0.000268231 0.000021693 -0.000096515 9 1 0.000312247 0.000356949 0.000188271 10 1 0.000288260 0.000201500 0.000051907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649951 RMS 0.000599713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751250 RMS 0.000311198 Search for a local minimum. Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.87D-05 DEPred=-2.55D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.9210D+00 3.2378D-01 Trust test= 1.13D+00 RLast= 1.08D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00192 0.01084 0.02304 0.03009 0.04629 Eigenvalues --- 0.05086 0.06369 0.07250 0.13512 0.15740 Eigenvalues --- 0.16042 0.16110 0.16656 0.17726 0.19490 Eigenvalues --- 0.30645 0.31948 0.33445 0.34372 0.34578 Eigenvalues --- 0.34695 0.39706 0.41133 0.82461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-4.07556666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32408 0.15033 -0.47441 Iteration 1 RMS(Cart)= 0.00839233 RMS(Int)= 0.00007147 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00005793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71437 -0.00031 0.00089 -0.00060 0.00028 2.71465 R2 2.07614 -0.00021 -0.00106 0.00006 -0.00100 2.07514 R3 2.10486 0.00032 -0.00029 0.00114 0.00085 2.10571 R4 2.05457 0.00007 0.00024 -0.00002 0.00022 2.05479 R5 2.71106 -0.00052 -0.00142 0.00055 -0.00087 2.71019 R6 2.06223 0.00027 -0.00070 0.00077 0.00007 2.06230 R7 3.74329 0.00063 0.00308 0.00642 0.00950 3.75280 R8 2.06437 0.00038 -0.00034 0.00132 0.00098 2.06536 R9 2.05567 0.00075 -0.00362 0.00330 -0.00032 2.05535 A1 1.94462 0.00045 0.00419 0.00031 0.00450 1.94912 A2 1.81326 -0.00052 -0.00498 -0.00003 -0.00503 1.80823 A3 2.01748 -0.00019 -0.00061 -0.00023 -0.00088 2.01660 A4 1.77489 0.00017 0.00446 -0.00158 0.00290 1.77779 A5 1.98105 -0.00000 -0.00026 0.00129 0.00102 1.98206 A6 1.90768 0.00007 -0.00288 -0.00009 -0.00302 1.90466 A7 2.19325 0.00024 -0.00268 0.00197 -0.00065 2.19260 A8 2.04037 -0.00009 -0.00095 -0.00010 -0.00114 2.03923 A9 2.15896 0.00021 0.00931 0.00045 0.00970 2.16866 A10 2.04949 -0.00015 0.00383 -0.00193 0.00183 2.05132 A11 0.58746 0.00037 -0.00282 -0.00016 -0.00272 0.58474 A12 1.87607 -0.00036 -0.00117 -0.00288 -0.00409 1.87199 A13 1.98266 0.00029 -0.00580 0.00252 -0.00327 1.97939 A14 2.01146 -0.00015 0.00215 -0.00263 -0.00048 2.01099 A15 1.99876 -0.00011 0.00474 -0.00390 0.00085 1.99961 D1 2.41954 0.00024 0.01352 -0.00011 0.01336 2.43289 D2 -0.70800 0.00020 0.00425 0.00457 0.00883 -0.69917 D3 1.70111 -0.00033 0.01414 -0.00044 0.01379 1.71490 D4 -1.96576 0.00035 0.01783 -0.00182 0.01593 -1.94983 D5 1.18989 0.00031 0.00856 0.00287 0.01140 1.20128 D6 -2.68419 -0.00022 0.01845 -0.00214 0.01636 -2.66782 D7 0.12404 -0.00002 0.01038 -0.00208 0.00824 0.13228 D8 -3.00350 -0.00007 0.00111 0.00260 0.00371 -2.99979 D9 -0.59439 -0.00059 0.01099 -0.00241 0.00868 -0.58571 D10 2.63530 -0.00025 -0.00717 -0.00701 -0.01419 2.62111 D11 0.27962 -0.00024 -0.01050 -0.00088 -0.01140 0.26822 D12 -0.52041 -0.00021 0.00205 -0.01170 -0.00966 -0.53007 D13 -2.87609 -0.00019 -0.00128 -0.00558 -0.00687 -2.88296 D14 -1.92201 -0.00001 0.01254 -0.00901 0.00355 -1.91846 D15 2.00549 -0.00000 0.00921 -0.00289 0.00634 2.01183 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.026159 0.001800 NO RMS Displacement 0.008393 0.001200 NO Predicted change in Energy=-1.660285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019789 0.067898 -0.050935 2 6 0 -0.037101 0.200408 1.379369 3 6 0 0.957134 -0.310639 2.277799 4 1 0 1.066143 0.283764 3.188471 5 1 0 1.896209 -0.601883 1.812740 6 1 0 -0.886625 0.729133 1.814969 7 1 0 0.466331 -1.247158 2.642256 8 1 0 -1.019477 -0.148827 -0.450322 9 1 0 0.148823 1.109659 -0.408637 10 1 0 0.758015 -0.577061 -0.452656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436534 0.000000 3 C 2.553561 1.434171 0.000000 4 H 3.423390 2.120600 1.092941 0.000000 5 H 2.755529 2.137561 1.087643 1.834670 0.000000 6 H 2.161073 1.091324 2.166745 2.428613 3.084765 7 H 3.036275 1.985895 1.118385 1.732584 1.774550 8 H 1.098115 2.105896 3.372806 4.216368 3.718593 9 H 1.114292 2.014515 3.144447 3.802993 3.304126 10 H 1.087350 2.143125 2.750640 3.754167 2.535375 6 7 8 9 10 6 H 0.000000 7 H 2.533895 0.000000 8 H 2.433107 3.602499 0.000000 9 H 2.482212 3.868249 1.717688 0.000000 10 H 3.090810 3.180031 1.828351 1.793899 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273904 -0.200883 0.016828 2 6 0 0.002096 0.458615 -0.005843 3 6 0 1.279298 -0.193478 -0.025307 4 1 0 2.053352 0.382854 -0.538339 5 1 0 1.256429 -1.249873 -0.283130 6 1 0 -0.007093 1.549880 0.000901 7 1 0 1.580303 -0.123777 1.049552 8 1 0 -1.978882 0.302818 0.691476 9 1 0 -1.707268 0.032342 -0.982896 10 1 0 -1.241779 -1.279769 0.148368 --------------------------------------------------------------------- Rotational constants (GHZ): 40.9988930 8.5830859 7.7432334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.9020003920 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.14D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002421 -0.000096 -0.000027 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247320485 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0050 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 -0.001056222 -0.000500455 0.000307645 2 6 0.001171179 0.000054634 -0.001554779 3 6 -0.001121078 0.000776498 0.000634680 4 1 0.000560637 0.000274005 0.000127813 5 1 0.000657745 -0.000324257 -0.000293959 6 1 -0.000341641 -0.000444568 0.000484160 7 1 -0.000469366 -0.000442421 0.000193721 8 1 0.000162501 0.000097451 -0.000032204 9 1 0.000213381 0.000348605 0.000092706 10 1 0.000222863 0.000160507 0.000040218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554779 RMS 0.000572630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780517 RMS 0.000300509 Search for a local minimum. Step number 16 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.90D-05 DEPred=-1.66D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.9210D+00 1.3660D-01 Trust test= 1.15D+00 RLast= 4.55D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00139 0.01218 0.01698 0.02859 0.04862 Eigenvalues --- 0.05107 0.06376 0.07913 0.14578 0.15593 Eigenvalues --- 0.16058 0.16289 0.16564 0.17816 0.19241 Eigenvalues --- 0.30705 0.32035 0.33921 0.34190 0.34581 Eigenvalues --- 0.34680 0.37937 0.45046 0.73418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-5.73004942D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67647 -1.30207 -0.22336 -0.15104 Iteration 1 RMS(Cart)= 0.01980562 RMS(Int)= 0.00026514 Iteration 2 RMS(Cart)= 0.00025962 RMS(Int)= 0.00011164 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71465 -0.00042 0.00163 -0.00075 0.00088 2.71553 R2 2.07514 -0.00016 -0.00239 -0.00014 -0.00254 2.07260 R3 2.10571 0.00033 0.00148 0.00083 0.00232 2.10802 R4 2.05479 0.00005 0.00050 0.00005 0.00055 2.05534 R5 2.71019 0.00010 -0.00228 0.00082 -0.00146 2.70873 R6 2.06230 0.00024 -0.00044 0.00064 0.00020 2.06250 R7 3.75280 0.00033 0.01642 -0.00592 0.01049 3.76329 R8 2.06536 0.00031 0.00187 0.00056 0.00243 2.06779 R9 2.05535 0.00078 -0.00232 0.00244 0.00012 2.05547 A1 1.94912 0.00025 0.00977 0.00023 0.00999 1.95910 A2 1.80823 -0.00036 -0.01084 -0.00037 -0.01126 1.79697 A3 2.01660 -0.00011 -0.00189 -0.00021 -0.00220 2.01440 A4 1.77779 0.00010 0.00744 -0.00067 0.00684 1.78463 A5 1.98206 0.00005 0.00141 0.00132 0.00269 1.98475 A6 1.90466 0.00005 -0.00672 -0.00059 -0.00745 1.89721 A7 2.19260 0.00029 -0.00248 0.00181 -0.00055 2.19206 A8 2.03923 0.00005 -0.00234 0.00073 -0.00175 2.03748 A9 2.16866 0.00015 0.02228 0.00035 0.02257 2.19123 A10 2.05132 -0.00034 0.00503 -0.00258 0.00233 2.05365 A11 0.58474 0.00047 -0.00577 0.00270 -0.00255 0.58219 A12 1.87199 -0.00047 -0.00785 -0.00520 -0.01307 1.85891 A13 1.97939 0.00036 -0.00865 0.00486 -0.00380 1.97559 A14 2.01099 -0.00007 0.00090 -0.00001 0.00089 2.01188 A15 1.99961 -0.00028 0.00402 -0.00297 0.00105 2.00066 D1 2.43289 0.00032 0.03690 0.00009 0.03690 2.46979 D2 -0.69917 0.00024 0.02266 0.00464 0.02731 -0.67187 D3 1.71490 -0.00037 0.03727 -0.00378 0.03367 1.74857 D4 -1.94983 0.00035 0.04385 -0.00077 0.04291 -1.90693 D5 1.20128 0.00027 0.02961 0.00378 0.03331 1.23460 D6 -2.66782 -0.00034 0.04422 -0.00464 0.03968 -2.62815 D7 0.13228 0.00010 0.02697 -0.00187 0.02501 0.15728 D8 -2.99979 0.00001 0.01273 0.00268 0.01541 -2.98438 D9 -0.58571 -0.00060 0.02734 -0.00574 0.02178 -0.56393 D10 2.62111 -0.00031 -0.03065 -0.00287 -0.03353 2.58758 D11 0.26822 -0.00019 -0.02836 -0.00359 -0.03196 0.23626 D12 -0.53007 -0.00022 -0.01641 -0.00743 -0.02388 -0.55394 D13 -2.88296 -0.00010 -0.01412 -0.00815 -0.02230 -2.90526 D14 -1.91846 -0.00021 0.01172 -0.00352 0.00825 -1.91022 D15 2.01183 -0.00009 0.01401 -0.00424 0.00982 2.02165 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.051664 0.001800 NO RMS Displacement 0.019801 0.001200 NO Predicted change in Energy=-2.694666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024072 0.066746 -0.052325 2 6 0 -0.045391 0.187667 1.379417 3 6 0 0.957803 -0.310599 2.273825 4 1 0 1.074838 0.300746 3.173763 5 1 0 1.892247 -0.608867 1.803762 6 1 0 -0.901930 0.704441 1.815885 7 1 0 0.472914 -1.238048 2.669596 8 1 0 -1.020104 -0.129679 -0.467352 9 1 0 0.170596 1.112338 -0.388808 10 1 0 0.752765 -0.579452 -0.454709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436997 0.000000 3 C 2.552928 1.433398 0.000000 4 H 3.416139 2.118343 1.094226 0.000000 5 H 2.752052 2.137516 1.087708 1.836424 0.000000 6 H 2.160439 1.091430 2.167630 2.431957 3.087450 7 H 3.059140 1.991448 1.118890 1.727538 1.777650 8 H 1.096772 2.112186 3.385099 4.222768 3.724160 9 H 1.115517 2.007059 3.119945 3.764073 3.276277 10 H 1.087640 2.142322 2.749403 3.747572 2.529818 6 7 8 9 10 6 H 0.000000 7 H 2.528297 0.000000 8 H 2.433699 3.646646 0.000000 9 H 2.485430 3.869050 1.722365 0.000000 10 H 3.089012 3.205206 1.829076 1.790368 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275052 -0.199384 0.018807 2 6 0 0.002180 0.458792 -0.002227 3 6 0 1.277497 -0.195181 -0.024957 4 1 0 2.042043 0.370039 -0.566552 5 1 0 1.250453 -1.257689 -0.256158 6 1 0 -0.007711 1.550176 -0.000688 7 1 0 1.606836 -0.094022 1.039570 8 1 0 -1.997159 0.315880 0.663767 9 1 0 -1.679192 0.006137 -1.000414 10 1 0 -1.243020 -1.275884 0.170737 --------------------------------------------------------------------- Rotational constants (GHZ): 40.9834750 8.5853705 7.7446259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.9002773381 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.14D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 0.007232 0.000120 -0.000010 Ang= 0.83 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247351982 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0050 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 -0.000381472 -0.000550489 0.000689319 2 6 0.000563054 0.000340028 -0.002478313 3 6 -0.001022302 0.000026832 0.001548387 4 1 0.000689743 0.000234995 -0.000263043 5 1 0.000547032 -0.000057052 -0.000078214 6 1 -0.000153773 -0.000547860 0.000777235 7 1 -0.000390631 -0.000001669 -0.000253822 8 1 -0.000035783 0.000171465 0.000052649 9 1 0.000048571 0.000260246 0.000025651 10 1 0.000135561 0.000123503 -0.000019848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478313 RMS 0.000661655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832025 RMS 0.000322864 Search for a local minimum. Step number 17 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.15D-05 DEPred=-2.69D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.9210D+00 3.5068D-01 Trust test= 1.17D+00 RLast= 1.17D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00119 0.01104 0.01476 0.02834 0.04827 Eigenvalues --- 0.05004 0.06490 0.08512 0.14727 0.15713 Eigenvalues --- 0.15861 0.16085 0.16827 0.17912 0.18969 Eigenvalues --- 0.30746 0.32284 0.33499 0.34432 0.34689 Eigenvalues --- 0.34716 0.37198 0.49425 0.69794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-3.66061701D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38752 -2.00000 0.31689 0.13174 0.16385 Iteration 1 RMS(Cart)= 0.02260060 RMS(Int)= 0.00031092 Iteration 2 RMS(Cart)= 0.00032925 RMS(Int)= 0.00004090 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71553 -0.00075 0.00015 -0.00121 -0.00106 2.71447 R2 2.07260 -0.00002 -0.00228 -0.00045 -0.00274 2.06986 R3 2.10802 0.00024 0.00269 0.00050 0.00319 2.11122 R4 2.05534 0.00003 0.00051 0.00019 0.00070 2.05604 R5 2.70873 0.00083 -0.00075 0.00124 0.00049 2.70922 R6 2.06250 0.00017 0.00070 -0.00019 0.00051 2.06301 R7 3.76329 -0.00026 0.00801 -0.00261 0.00540 3.76869 R8 2.06779 -0.00001 0.00266 -0.00051 0.00215 2.06993 R9 2.05547 0.00052 0.00204 -0.00126 0.00078 2.05625 A1 1.95910 -0.00005 0.00905 0.00103 0.01005 1.96915 A2 1.79697 -0.00020 -0.01026 -0.00322 -0.01351 1.78346 A3 2.01440 0.00007 -0.00214 0.00104 -0.00118 2.01322 A4 1.78463 0.00003 0.00539 0.00132 0.00676 1.79138 A5 1.98475 0.00011 0.00334 0.00110 0.00438 1.98913 A6 1.89721 0.00001 -0.00699 -0.00194 -0.00902 1.88819 A7 2.19206 0.00043 0.00093 0.00089 0.00185 2.19390 A8 2.03748 0.00029 -0.00131 0.00181 0.00055 2.03803 A9 2.19123 0.00018 0.02009 0.00615 0.02632 2.21754 A10 2.05365 -0.00072 0.00029 -0.00270 -0.00240 2.05124 A11 0.58219 0.00019 -0.00069 -0.00121 -0.00178 0.58041 A12 1.85891 -0.00061 -0.01481 -0.00673 -0.02148 1.83743 A13 1.97559 0.00025 -0.00037 -0.00263 -0.00301 1.97258 A14 2.01188 0.00001 0.00010 0.00094 0.00103 2.01291 A15 2.00066 -0.00042 -0.00144 -0.00162 -0.00307 1.99759 D1 2.46979 0.00021 0.03144 0.00880 0.04025 2.51004 D2 -0.67187 0.00026 0.02660 0.00919 0.03581 -0.63606 D3 1.74857 -0.00019 0.02686 0.00842 0.03533 1.78390 D4 -1.90693 0.00012 0.03585 0.00906 0.04485 -1.86208 D5 1.23460 0.00016 0.03101 0.00945 0.04041 1.27500 D6 -2.62815 -0.00029 0.03127 0.00868 0.03993 -2.58822 D7 0.15728 0.00003 0.01939 0.00509 0.02448 0.18177 D8 -2.98438 0.00007 0.01456 0.00548 0.02004 -2.96434 D9 -0.56393 -0.00037 0.01481 0.00471 0.01956 -0.54437 D10 2.58758 -0.00030 -0.03226 -0.01054 -0.04276 2.54482 D11 0.23626 0.00007 -0.02974 -0.00619 -0.03589 0.20037 D12 -0.55394 -0.00034 -0.02733 -0.01093 -0.03829 -0.59223 D13 -2.90526 0.00002 -0.02481 -0.00658 -0.03142 -2.93668 D14 -1.91022 -0.00048 0.00374 -0.00082 0.00292 -1.90730 D15 2.02165 -0.00012 0.00626 0.00353 0.00978 2.03143 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.060907 0.001800 NO RMS Displacement 0.022596 0.001200 NO Predicted change in Energy=-1.505243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028535 0.065385 -0.054379 2 6 0 -0.053283 0.173369 1.377777 3 6 0 0.958290 -0.310818 2.270890 4 1 0 1.087619 0.322367 3.155293 5 1 0 1.888384 -0.619028 1.797666 6 1 0 -0.918623 0.672210 1.818402 7 1 0 0.475642 -1.224954 2.697695 8 1 0 -1.020811 -0.107882 -0.484612 9 1 0 0.193216 1.115026 -0.366199 10 1 0 0.747766 -0.580382 -0.459476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436434 0.000000 3 C 2.553865 1.433656 0.000000 4 H 3.407907 2.117409 1.095362 0.000000 5 H 2.751921 2.138755 1.088121 1.835920 0.000000 6 H 2.160510 1.091699 2.166540 2.436119 3.089824 7 H 3.081084 1.994306 1.118373 1.725722 1.781303 8 H 1.095324 2.117476 3.398649 4.228416 3.732757 9 H 1.117207 1.997231 3.093963 3.718759 3.250053 10 H 1.088008 2.141336 2.751706 3.741258 2.529267 6 7 8 9 10 6 H 0.000000 7 H 2.513238 0.000000 8 H 2.433693 3.689756 0.000000 9 H 2.490935 3.865581 1.727249 0.000000 10 H 3.087810 3.233768 1.830779 1.786235 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276700 -0.197574 0.020997 2 6 0 0.001338 0.457822 0.000525 3 6 0 1.276778 -0.196430 -0.023511 4 1 0 2.028510 0.351632 -0.601737 5 1 0 1.247726 -1.265950 -0.221728 6 1 0 -0.005844 1.549496 -0.000736 7 1 0 1.631850 -0.055742 1.027626 8 1 0 -2.016030 0.331991 0.631476 9 1 0 -1.647789 -0.023217 -1.018255 10 1 0 -1.246921 -1.271119 0.195285 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0218985 8.5807385 7.7430071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8964805217 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 0.008894 0.000263 -0.000031 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247386469 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0050 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 0.000379645 -0.000314149 0.000725257 2 6 -0.000020367 0.000361770 -0.002035946 3 6 -0.000354748 -0.000308397 0.001146056 4 1 0.000389642 0.000053061 -0.000410397 5 1 0.000187247 0.000210048 0.000127315 6 1 0.000084156 -0.000391142 0.000674576 7 1 -0.000315326 0.000098719 -0.000188513 8 1 -0.000205392 0.000150979 0.000056540 9 1 -0.000138235 0.000089254 -0.000044868 10 1 -0.000006622 0.000049858 -0.000050019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035946 RMS 0.000511865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709646 RMS 0.000262477 Search for a local minimum. Step number 18 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -3.45D-05 DEPred=-1.51D-05 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.9210D+00 4.0382D-01 Trust test= 2.29D+00 RLast= 1.35D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00115 0.00896 0.01466 0.02754 0.04779 Eigenvalues --- 0.04928 0.06556 0.08449 0.14489 0.14924 Eigenvalues --- 0.15756 0.16056 0.16845 0.17663 0.18522 Eigenvalues --- 0.30740 0.31972 0.32930 0.34499 0.34662 Eigenvalues --- 0.34863 0.37883 0.48148 0.70332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-2.09711994D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75707 -1.05332 0.64581 -0.58288 0.22961 RFO-DIIS coefs: 0.00371 Iteration 1 RMS(Cart)= 0.01143281 RMS(Int)= 0.00008303 Iteration 2 RMS(Cart)= 0.00008259 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71447 -0.00068 -0.00171 -0.00059 -0.00230 2.71216 R2 2.06986 0.00014 -0.00134 0.00054 -0.00080 2.06906 R3 2.11122 0.00007 0.00190 -0.00011 0.00179 2.11300 R4 2.05604 -0.00002 0.00039 -0.00016 0.00023 2.05627 R5 2.70922 0.00071 0.00082 0.00071 0.00154 2.71076 R6 2.06301 0.00003 0.00064 -0.00037 0.00027 2.06328 R7 3.76869 -0.00028 0.00470 -0.00137 0.00333 3.77202 R8 2.06993 -0.00025 0.00098 -0.00045 0.00053 2.07046 R9 2.05625 0.00005 0.00101 -0.00094 0.00006 2.05631 A1 1.96915 -0.00024 0.00543 -0.00227 0.00314 1.97230 A2 1.78346 0.00001 -0.00791 0.00192 -0.00600 1.77746 A3 2.01322 0.00018 -0.00035 0.00112 0.00073 2.01395 A4 1.79138 -0.00007 0.00308 -0.00168 0.00143 1.79281 A5 1.98913 0.00009 0.00306 -0.00027 0.00275 1.99189 A6 1.88819 -0.00001 -0.00502 0.00136 -0.00369 1.88451 A7 2.19390 0.00029 0.00182 0.00051 0.00236 2.19627 A8 2.03803 0.00036 0.00066 0.00180 0.00250 2.04053 A9 2.21754 0.00012 0.01395 0.00138 0.01533 2.23287 A10 2.05124 -0.00065 -0.00253 -0.00231 -0.00486 2.04638 A11 0.58041 0.00009 -0.00126 0.00047 -0.00076 0.57964 A12 1.83743 -0.00053 -0.01328 -0.00270 -0.01591 1.82151 A13 1.97258 0.00002 -0.00112 -0.00127 -0.00241 1.97017 A14 2.01291 0.00007 -0.00053 0.00131 0.00076 2.01367 A15 1.99759 -0.00030 -0.00329 -0.00111 -0.00443 1.99316 D1 2.51004 0.00014 0.01542 0.00049 0.01593 2.52597 D2 -0.63606 0.00017 0.01653 -0.00040 0.01615 -0.61991 D3 1.78390 -0.00010 0.01327 -0.00060 0.01268 1.79659 D4 -1.86208 -0.00002 0.01691 -0.00129 0.01560 -1.84648 D5 1.27500 0.00001 0.01802 -0.00218 0.01582 1.29083 D6 -2.58822 -0.00026 0.01476 -0.00238 0.01236 -2.57586 D7 0.18177 0.00007 0.00555 0.00212 0.00767 0.18944 D8 -2.96434 0.00010 0.00666 0.00123 0.00789 -2.95644 D9 -0.54437 -0.00017 0.00340 0.00104 0.00443 -0.53994 D10 2.54482 -0.00019 -0.02345 -0.00198 -0.02542 2.51940 D11 0.20037 0.00016 -0.01659 -0.00029 -0.01689 0.18348 D12 -0.59223 -0.00022 -0.02456 -0.00109 -0.02566 -0.61790 D13 -2.93668 0.00013 -0.01770 0.00059 -0.01713 -2.95381 D14 -1.90730 -0.00033 -0.00060 0.00004 -0.00054 -1.90784 D15 2.03143 0.00002 0.00626 0.00173 0.00800 2.03943 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.032346 0.001800 NO RMS Displacement 0.011434 0.001200 NO Predicted change in Energy=-9.997800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029698 0.065173 -0.055868 2 6 0 -0.055945 0.166276 1.375541 3 6 0 0.958159 -0.312448 2.270035 4 1 0 1.095469 0.334294 3.143706 5 1 0 1.886544 -0.626518 1.797233 6 1 0 -0.924898 0.655094 1.820616 7 1 0 0.473125 -1.217444 2.713336 8 1 0 -1.020746 -0.098752 -0.491486 9 1 0 0.200199 1.117464 -0.356032 10 1 0 0.747456 -0.577844 -0.464025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435216 0.000000 3 C 2.555051 1.434470 0.000000 4 H 3.402309 2.116694 1.095641 0.000000 5 H 2.753980 2.140002 1.088155 1.833562 0.000000 6 H 2.161153 1.091839 2.164260 2.436260 3.089868 7 H 3.092964 1.996069 1.118388 1.726389 1.784991 8 H 1.094902 2.118224 3.404076 4.228536 3.737527 9 H 1.118154 1.992163 3.084701 3.696354 3.243729 10 H 1.088132 2.140835 2.754980 3.737490 2.532425 6 7 8 9 10 6 H 0.000000 7 H 2.501562 0.000000 8 H 2.433780 3.708639 0.000000 9 H 2.493477 3.866174 1.728651 0.000000 10 H 3.088120 3.252686 1.832163 1.784719 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277581 -0.196797 0.022084 2 6 0 0.000214 0.456385 0.001196 3 6 0 1.277087 -0.196879 -0.022120 4 1 0 2.019651 0.340463 -0.622363 5 1 0 1.248877 -1.269516 -0.203048 6 1 0 -0.002836 1.548218 -0.000884 7 1 0 1.644965 -0.032304 1.021132 8 1 0 -2.022856 0.340033 0.618062 9 1 0 -1.635619 -0.034003 -1.024613 10 1 0 -1.250499 -1.269146 0.204748 --------------------------------------------------------------------- Rotational constants (GHZ): 41.0787118 8.5739077 7.7403876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8933401426 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.13D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004580 -0.000026 -0.000022 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247402361 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0050 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 0.000551330 0.000030692 0.000305874 2 6 -0.000065106 0.000127134 -0.000748011 3 6 -0.000146457 -0.000446536 0.000475546 4 1 0.000074106 -0.000011660 -0.000202312 5 1 0.000003926 0.000127737 0.000121991 6 1 0.000099646 -0.000186806 0.000306562 7 1 -0.000028090 0.000348211 -0.000165844 8 1 -0.000184096 0.000079492 0.000001274 9 1 -0.000214667 -0.000048529 -0.000069385 10 1 -0.000090593 -0.000019736 -0.000025695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748011 RMS 0.000251278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392579 RMS 0.000157423 Search for a local minimum. Step number 19 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.59D-05 DEPred=-1.00D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.9210D+00 1.9100D-01 Trust test= 1.59D+00 RLast= 6.37D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00137 0.00751 0.01503 0.02579 0.04782 Eigenvalues --- 0.05035 0.06591 0.07775 0.11517 0.14939 Eigenvalues --- 0.15835 0.16057 0.16672 0.17167 0.18322 Eigenvalues --- 0.30546 0.31548 0.32916 0.34387 0.34609 Eigenvalues --- 0.34721 0.38652 0.43933 0.77443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-8.21499876D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92574 -1.37396 0.80201 -1.01978 0.46539 RFO-DIIS coefs: 0.22450 -0.02391 Iteration 1 RMS(Cart)= 0.00435826 RMS(Int)= 0.00008971 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00008859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71216 -0.00021 -0.00218 0.00110 -0.00109 2.71108 R2 2.06906 0.00015 0.00051 0.00011 0.00061 2.06968 R3 2.11300 -0.00007 0.00034 -0.00031 0.00003 2.11304 R4 2.05627 -0.00004 -0.00008 -0.00011 -0.00019 2.05609 R5 2.71076 0.00031 0.00149 -0.00029 0.00120 2.71195 R6 2.06328 -0.00004 0.00027 -0.00023 0.00004 2.06332 R7 3.77202 -0.00036 -0.00140 -0.00057 -0.00197 3.77005 R8 2.07046 -0.00016 -0.00055 0.00024 -0.00030 2.07016 R9 2.05631 -0.00009 0.00028 -0.00041 -0.00012 2.05619 A1 1.97230 -0.00018 -0.00156 -0.00015 -0.00169 1.97060 A2 1.77746 0.00013 0.00027 0.00076 0.00106 1.77852 A3 2.01395 0.00012 0.00117 0.00009 0.00132 2.01527 A4 1.79281 -0.00012 -0.00192 -0.00050 -0.00247 1.79034 A5 1.99189 0.00003 0.00101 -0.00078 0.00028 1.99216 A6 1.88451 0.00001 0.00046 0.00079 0.00134 1.88585 A7 2.19627 0.00027 0.00190 0.00072 0.00250 2.19877 A8 2.04053 0.00012 0.00226 -0.00075 0.00161 2.04214 A9 2.23287 0.00021 0.00194 0.00102 0.00301 2.23588 A10 2.04638 -0.00039 -0.00422 0.00004 -0.00410 2.04228 A11 0.57964 -0.00025 0.00111 -0.00098 -0.00030 0.57935 A12 1.82151 -0.00024 -0.00657 -0.00011 -0.00666 1.81486 A13 1.97017 -0.00009 0.00072 -0.00159 -0.00087 1.96930 A14 2.01367 0.00010 0.00016 0.00058 0.00075 2.01442 A15 1.99316 -0.00010 -0.00354 0.00102 -0.00251 1.99065 D1 2.52597 -0.00007 -0.00662 -0.00090 -0.00745 2.51852 D2 -0.61991 0.00004 -0.00231 -0.00024 -0.00254 -0.62245 D3 1.79659 0.00010 -0.00837 -0.00011 -0.00862 1.78797 D4 -1.84648 -0.00020 -0.00937 -0.00112 -0.01037 -1.85684 D5 1.29083 -0.00009 -0.00506 -0.00047 -0.00546 1.28537 D6 -2.57586 -0.00003 -0.01112 -0.00034 -0.01153 -2.58739 D7 0.18944 -0.00005 -0.00787 0.00035 -0.00745 0.18199 D8 -2.95644 0.00006 -0.00356 0.00101 -0.00254 -2.95898 D9 -0.53994 0.00013 -0.00962 0.00114 -0.00861 -0.54855 D10 2.51940 -0.00001 -0.00348 0.00016 -0.00333 2.51606 D11 0.18348 0.00012 0.00093 -0.00030 0.00062 0.18410 D12 -0.61790 -0.00012 -0.00781 -0.00049 -0.00826 -0.62615 D13 -2.95381 0.00001 -0.00339 -0.00095 -0.00430 -2.95811 D14 -1.90784 -0.00008 -0.00204 0.00076 -0.00131 -1.90914 D15 2.03943 0.00005 0.00238 0.00030 0.00265 2.04208 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012640 0.001800 NO RMS Displacement 0.004359 0.001200 NO Predicted change in Energy=-3.390837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028488 0.065967 -0.056785 2 6 0 -0.053601 0.166860 1.374083 3 6 0 0.957989 -0.314324 2.271117 4 1 0 1.097487 0.335106 3.142243 5 1 0 1.886647 -0.631337 1.800974 6 1 0 -0.922307 0.653937 1.821592 7 1 0 0.468391 -1.214923 2.715098 8 1 0 -1.020349 -0.102134 -0.489770 9 1 0 0.193510 1.119558 -0.358395 10 1 0 0.750385 -0.573417 -0.467102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434640 0.000000 3 C 2.556733 1.435104 0.000000 4 H 3.402063 2.116530 1.095481 0.000000 5 H 2.757761 2.141009 1.088089 1.831881 0.000000 6 H 2.161694 1.091860 2.162202 2.434202 3.089107 7 H 3.093688 1.995025 1.117096 1.726501 1.785398 8 H 1.095227 2.116815 3.403137 4.227047 3.738742 9 H 1.118171 1.992530 3.091081 3.699595 3.255030 10 H 1.088034 2.141113 2.758273 3.738083 2.537443 6 7 8 9 10 6 H 0.000000 7 H 2.495001 0.000000 8 H 2.433855 3.704838 0.000000 9 H 2.492829 3.869331 1.727207 0.000000 10 H 3.089081 3.258443 1.832518 1.785523 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278141 -0.196881 0.022013 2 6 0 -0.000279 0.454871 0.000078 3 6 0 1.278225 -0.196660 -0.021371 4 1 0 2.018420 0.339386 -0.625395 5 1 0 1.252672 -1.269605 -0.200463 6 1 0 -0.000539 1.546731 0.000273 7 1 0 1.645229 -0.027009 1.019988 8 1 0 -2.020016 0.339527 0.623186 9 1 0 -1.641591 -0.027021 -1.021710 10 1 0 -1.253001 -1.269995 0.199808 --------------------------------------------------------------------- Rotational constants (GHZ): 41.1545672 8.5636938 7.7343796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8875100441 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.12D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000150 -0.000189 0.000014 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247408137 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0050 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 0.000462564 0.000288161 0.000063352 2 6 -0.000053579 -0.000276783 0.000127812 3 6 0.000223586 0.000229404 -0.000366172 4 1 -0.000070075 0.000007500 0.000001172 5 1 -0.000049198 0.000014347 0.000030157 6 1 0.000040371 0.000014338 -0.000009231 7 1 -0.000194383 -0.000162670 0.000189889 8 1 -0.000102510 0.000025474 0.000005074 9 1 -0.000171370 -0.000087296 -0.000064490 10 1 -0.000085406 -0.000052476 0.000022436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462564 RMS 0.000164026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248522 RMS 0.000104679 Search for a local minimum. Step number 20 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -5.78D-06 DEPred=-3.39D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.9210D+00 8.2528D-02 Trust test= 1.70D+00 RLast= 2.75D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00119 0.00512 0.01557 0.02615 0.04883 Eigenvalues --- 0.05181 0.05640 0.07766 0.12600 0.15739 Eigenvalues --- 0.15950 0.16056 0.16429 0.17032 0.18350 Eigenvalues --- 0.30548 0.31730 0.33167 0.34141 0.34614 Eigenvalues --- 0.34712 0.38711 0.46838 0.82683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.53123617D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.16552 0.44193 -0.99452 0.46763 -0.08055 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00279027 RMS(Int)= 0.00001917 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 -0.00004 -0.00110 0.00056 -0.00053 2.71054 R2 2.06968 0.00009 0.00047 -0.00004 0.00043 2.07011 R3 2.11304 -0.00010 0.00004 -0.00027 -0.00023 2.11281 R4 2.05609 -0.00004 -0.00011 -0.00006 -0.00017 2.05591 R5 2.71195 -0.00022 0.00083 -0.00071 0.00011 2.71207 R6 2.06332 -0.00003 -0.00001 -0.00003 -0.00004 2.06327 R7 3.77005 0.00019 0.00045 -0.00051 -0.00005 3.77000 R8 2.07016 -0.00000 -0.00037 0.00030 -0.00007 2.07009 R9 2.05619 -0.00006 -0.00027 -0.00006 -0.00034 2.05585 A1 1.97060 -0.00011 -0.00146 0.00008 -0.00137 1.96924 A2 1.77852 0.00016 0.00085 0.00059 0.00145 1.77998 A3 2.01527 0.00002 0.00094 -0.00050 0.00047 2.01574 A4 1.79034 -0.00009 -0.00161 -0.00008 -0.00170 1.78864 A5 1.99216 0.00002 0.00024 -0.00039 -0.00013 1.99203 A6 1.88585 0.00002 0.00087 0.00052 0.00142 1.88727 A7 2.19877 -0.00011 0.00109 -0.00040 0.00067 2.19944 A8 2.04214 0.00003 0.00143 -0.00082 0.00061 2.04275 A9 2.23588 -0.00002 0.00144 0.00101 0.00244 2.23832 A10 2.04228 0.00008 -0.00251 0.00122 -0.00128 2.04100 A11 0.57935 0.00025 -0.00003 0.00057 0.00046 0.57981 A12 1.81486 -0.00007 -0.00351 0.00017 -0.00335 1.81151 A13 1.96930 -0.00008 -0.00075 0.00003 -0.00072 1.96858 A14 2.01442 0.00004 0.00026 0.00053 0.00078 2.01520 A15 1.99065 0.00004 -0.00183 0.00119 -0.00064 1.99001 D1 2.51852 0.00013 -0.00417 -0.00008 -0.00424 2.51427 D2 -0.62245 -0.00000 -0.00227 -0.00145 -0.00373 -0.62618 D3 1.78797 -0.00015 -0.00468 -0.00089 -0.00560 1.78237 D4 -1.85684 0.00006 -0.00614 0.00017 -0.00594 -1.86279 D5 1.28537 -0.00007 -0.00425 -0.00120 -0.00543 1.27994 D6 -2.58739 -0.00021 -0.00666 -0.00063 -0.00730 -2.59469 D7 0.18199 0.00019 -0.00403 0.00095 -0.00308 0.17892 D8 -2.95898 0.00006 -0.00214 -0.00043 -0.00256 -2.96154 D9 -0.54855 -0.00008 -0.00455 0.00014 -0.00443 -0.55299 D10 2.51606 -0.00008 -0.00214 -0.00020 -0.00235 2.51371 D11 0.18410 -0.00010 0.00116 -0.00258 -0.00143 0.18268 D12 -0.62615 0.00005 -0.00406 0.00118 -0.00286 -0.62902 D13 -2.95811 0.00004 -0.00075 -0.00120 -0.00194 -2.96005 D14 -1.90914 0.00009 -0.00101 0.00239 0.00138 -1.90776 D15 2.04208 0.00008 0.00230 0.00001 0.00231 2.04439 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.008554 0.001800 NO RMS Displacement 0.002790 0.001200 NO Predicted change in Energy=-1.606206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027435 0.066764 -0.057131 2 6 0 -0.052535 0.166833 1.373511 3 6 0 0.958153 -0.315377 2.271109 4 1 0 1.098662 0.335420 3.141006 5 1 0 1.886530 -0.634419 1.802195 6 1 0 -0.920834 0.653795 1.821881 7 1 0 0.465173 -1.213767 2.717360 8 1 0 -1.019626 -0.104545 -0.488677 9 1 0 0.188984 1.121069 -0.359853 10 1 0 0.752591 -0.570480 -0.468346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434357 0.000000 3 C 2.556974 1.435165 0.000000 4 H 3.401228 2.116061 1.095445 0.000000 5 H 2.758988 2.141436 1.087911 1.831321 0.000000 6 H 2.161817 1.091838 2.161409 2.433067 3.088879 7 H 3.095193 1.994996 1.117709 1.726489 1.787015 8 H 1.095455 2.115810 3.401834 4.225555 3.738262 9 H 1.118051 1.993352 3.094666 3.701457 3.261573 10 H 1.087943 2.141097 2.758976 3.737358 2.538752 6 7 8 9 10 6 H 0.000000 7 H 2.492124 0.000000 8 H 2.433828 3.703197 0.000000 9 H 2.491989 3.872594 1.726112 0.000000 10 H 3.089392 3.262690 1.832556 1.786271 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278193 -0.197001 0.021860 2 6 0 -0.000392 0.454241 -0.000244 3 6 0 1.278418 -0.196838 -0.021244 4 1 0 2.017247 0.338496 -0.627502 5 1 0 1.254055 -1.269957 -0.198369 6 1 0 0.000339 1.546079 -0.000091 7 1 0 1.646582 -0.022608 1.019609 8 1 0 -2.017919 0.338841 0.626592 9 1 0 -1.645603 -0.022813 -1.019632 10 1 0 -1.253697 -1.270449 0.197159 --------------------------------------------------------------------- Rotational constants (GHZ): 41.1779443 8.5612140 7.7331516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8861767219 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.12D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000180 0.000009 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247410052 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0050 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 0.000285509 0.000320402 -0.000105885 2 6 0.000074415 -0.000260653 0.000422394 3 6 -0.000044590 0.000035796 -0.000292329 4 1 -0.000083065 0.000038850 0.000080354 5 1 -0.000026980 -0.000081996 -0.000025655 6 1 -0.000012470 0.000037274 -0.000099894 7 1 0.000043634 0.000073457 0.000053547 8 1 -0.000052055 -0.000015194 -0.000006561 9 1 -0.000119073 -0.000093522 -0.000042928 10 1 -0.000065325 -0.000054414 0.000016958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422394 RMS 0.000143287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254978 RMS 0.000073900 Search for a local minimum. Step number 21 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.92D-06 DEPred=-1.61D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.9210D+00 4.9754D-02 Trust test= 1.19D+00 RLast= 1.66D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00104 0.00419 0.01545 0.02576 0.04161 Eigenvalues --- 0.05219 0.05469 0.07807 0.13253 0.15249 Eigenvalues --- 0.15875 0.16048 0.16066 0.17492 0.17965 Eigenvalues --- 0.30682 0.32313 0.33246 0.33858 0.34634 Eigenvalues --- 0.34780 0.38987 0.47745 0.94950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.19392768D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.29515 -1.20170 -0.14748 0.00648 0.10605 RFO-DIIS coefs: -0.05851 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00399301 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71054 0.00013 -0.00057 0.00052 -0.00004 2.71050 R2 2.07011 0.00005 0.00064 -0.00004 0.00060 2.07071 R3 2.11281 -0.00010 -0.00040 -0.00017 -0.00057 2.11224 R4 2.05591 -0.00002 -0.00025 0.00002 -0.00023 2.05568 R5 2.71207 -0.00025 0.00007 -0.00027 -0.00020 2.71187 R6 2.06327 -0.00001 -0.00008 0.00003 -0.00005 2.06323 R7 3.77000 -0.00000 -0.00008 0.00042 0.00034 3.77034 R8 2.07009 0.00008 -0.00011 0.00027 0.00017 2.07026 R9 2.05585 0.00001 -0.00048 0.00020 -0.00028 2.05558 A1 1.96924 -0.00005 -0.00199 0.00003 -0.00196 1.96728 A2 1.77998 0.00013 0.00229 0.00026 0.00254 1.78252 A3 2.01574 -0.00001 0.00062 -0.00023 0.00038 2.01611 A4 1.78864 -0.00006 -0.00243 0.00024 -0.00219 1.78645 A5 1.99203 -0.00000 -0.00034 -0.00031 -0.00065 1.99138 A6 1.88727 0.00001 0.00216 0.00016 0.00230 1.88956 A7 2.19944 0.00003 0.00086 0.00010 0.00097 2.20041 A8 2.04275 -0.00010 0.00068 -0.00087 -0.00020 2.04255 A9 2.23832 0.00009 0.00269 0.00015 0.00283 2.24115 A10 2.04100 0.00007 -0.00153 0.00076 -0.00077 2.04022 A11 0.57981 -0.00008 0.00055 -0.00053 0.00005 0.57986 A12 1.81151 0.00005 -0.00384 0.00088 -0.00296 1.80855 A13 1.96858 -0.00006 -0.00097 -0.00006 -0.00103 1.96755 A14 2.01520 0.00002 0.00104 -0.00032 0.00073 2.01593 A15 1.99001 0.00007 -0.00062 0.00060 -0.00002 1.98999 D1 2.51427 -0.00005 -0.00681 -0.00069 -0.00750 2.50677 D2 -0.62618 -0.00005 -0.00604 -0.00062 -0.00667 -0.63285 D3 1.78237 0.00003 -0.00845 -0.00008 -0.00852 1.77385 D4 -1.86279 -0.00007 -0.00913 -0.00027 -0.00942 -1.87221 D5 1.27994 -0.00007 -0.00837 -0.00020 -0.00858 1.27136 D6 -2.59469 0.00001 -0.01078 0.00034 -0.01044 -2.60513 D7 0.17892 0.00002 -0.00480 -0.00002 -0.00482 0.17409 D8 -2.96154 0.00002 -0.00403 0.00005 -0.00399 -2.96553 D9 -0.55299 0.00010 -0.00644 0.00059 -0.00584 -0.55883 D10 2.51371 -0.00000 -0.00191 -0.00023 -0.00214 2.51157 D11 0.18268 -0.00007 -0.00104 -0.00074 -0.00177 0.18090 D12 -0.62902 0.00000 -0.00267 -0.00030 -0.00297 -0.63199 D13 -2.96005 -0.00007 -0.00180 -0.00081 -0.00261 -2.96266 D14 -1.90776 0.00010 0.00204 -0.00026 0.00178 -1.90598 D15 2.04439 0.00003 0.00292 -0.00077 0.00215 2.04654 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.013009 0.001800 NO RMS Displacement 0.003992 0.001200 NO Predicted change in Energy=-1.083545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025917 0.068173 -0.057631 2 6 0 -0.050823 0.167225 1.373062 3 6 0 0.958223 -0.316909 2.271303 4 1 0 1.099811 0.335264 3.140106 5 1 0 1.885986 -0.639137 1.803698 6 1 0 -0.918712 0.654666 1.821644 7 1 0 0.461778 -1.212348 2.720187 8 1 0 -1.018480 -0.108608 -0.486911 9 1 0 0.182100 1.123218 -0.362539 10 1 0 0.755699 -0.566250 -0.469867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434334 0.000000 3 C 2.557490 1.435060 0.000000 4 H 3.400606 2.115335 1.095534 0.000000 5 H 2.760472 2.141705 1.087764 1.831261 0.000000 6 H 2.161651 1.091813 2.160795 2.432035 3.088783 7 H 3.097395 1.995176 1.117930 1.725840 1.787986 8 H 1.095771 2.114697 3.399778 4.223675 3.736880 9 H 1.117748 1.995116 3.100558 3.705616 3.271346 10 H 1.087821 2.141227 2.759928 3.736716 2.540071 6 7 8 9 10 6 H 0.000000 7 H 2.489754 0.000000 8 H 2.433509 3.700660 0.000000 9 H 2.490378 3.877666 1.724603 0.000000 10 H 3.089549 3.268070 1.832331 1.787411 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278396 -0.197183 0.021465 2 6 0 -0.000301 0.453434 -0.000597 3 6 0 1.278739 -0.196974 -0.021167 4 1 0 2.016104 0.338241 -0.629470 5 1 0 1.255616 -1.270315 -0.196199 6 1 0 0.000750 1.545246 0.000040 7 1 0 1.648667 -0.018651 1.018602 8 1 0 -2.014598 0.336866 0.632621 9 1 0 -1.652231 -0.015820 -1.016184 10 1 0 -1.254555 -1.271227 0.192386 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2140205 8.5567157 7.7302953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8824001990 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.12D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000405 -0.000284 0.000015 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247411813 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0050 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 0.000138627 0.000283014 -0.000144476 2 6 0.000062558 -0.000226753 0.000467241 3 6 -0.000180821 -0.000046262 -0.000203315 4 1 -0.000048688 0.000050504 0.000095330 5 1 0.000007542 -0.000111416 -0.000056035 6 1 -0.000038325 0.000058593 -0.000125991 7 1 0.000143684 0.000151315 -0.000017614 8 1 -0.000014590 -0.000048562 0.000006376 9 1 -0.000042200 -0.000070158 -0.000024650 10 1 -0.000027786 -0.000040276 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467241 RMS 0.000138634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222512 RMS 0.000087039 Search for a local minimum. Step number 22 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -1.76D-06 DEPred=-1.08D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.9210D+00 7.2929D-02 Trust test= 1.62D+00 RLast= 2.43D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00095 0.00308 0.01563 0.02597 0.03432 Eigenvalues --- 0.05166 0.05914 0.07832 0.13210 0.14414 Eigenvalues --- 0.15790 0.16049 0.16102 0.17462 0.17818 Eigenvalues --- 0.30697 0.31888 0.32908 0.33861 0.34625 Eigenvalues --- 0.34799 0.39540 0.45375 1.04495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.26136597D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12972 -0.72504 -0.61504 0.21036 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00481359 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71050 0.00015 -0.00004 0.00025 0.00021 2.71071 R2 2.07071 0.00002 0.00072 -0.00002 0.00070 2.07140 R3 2.11224 -0.00007 -0.00074 -0.00006 -0.00080 2.11143 R4 2.05568 0.00000 -0.00029 0.00006 -0.00023 2.05545 R5 2.71187 -0.00022 -0.00043 0.00004 -0.00039 2.71148 R6 2.06323 0.00000 -0.00008 0.00003 -0.00005 2.06318 R7 3.77034 -0.00008 0.00078 0.00069 0.00146 3.77180 R8 2.07026 0.00010 0.00023 0.00012 0.00034 2.07060 R9 2.05558 0.00006 -0.00042 0.00015 -0.00028 2.05530 A1 1.96728 -0.00003 -0.00241 -0.00009 -0.00250 1.96478 A2 1.78252 0.00008 0.00324 0.00010 0.00334 1.78585 A3 2.01611 -0.00001 0.00034 -0.00003 0.00030 2.01641 A4 1.78645 -0.00001 -0.00264 0.00045 -0.00218 1.78427 A5 1.99138 -0.00001 -0.00085 -0.00021 -0.00106 1.99031 A6 1.88956 -0.00000 0.00289 -0.00012 0.00276 1.89232 A7 2.20041 0.00004 0.00084 -0.00007 0.00077 2.20118 A8 2.04255 -0.00012 -0.00031 -0.00038 -0.00069 2.04186 A9 2.24115 0.00010 0.00356 -0.00013 0.00343 2.24458 A10 2.04022 0.00008 -0.00053 0.00045 -0.00008 2.04015 A11 0.57986 -0.00019 0.00030 -0.00075 -0.00044 0.57942 A12 1.80855 0.00011 -0.00330 0.00089 -0.00241 1.80614 A13 1.96755 -0.00002 -0.00127 -0.00021 -0.00148 1.96607 A14 2.01593 -0.00000 0.00098 -0.00049 0.00049 2.01642 A15 1.98999 0.00006 0.00025 0.00004 0.00029 1.99028 D1 2.50677 -0.00012 -0.00863 -0.00078 -0.00940 2.49737 D2 -0.63285 -0.00008 -0.00850 -0.00074 -0.00925 -0.64209 D3 1.77385 0.00010 -0.01008 0.00024 -0.00983 1.76402 D4 -1.87221 -0.00010 -0.01087 -0.00024 -0.01111 -1.88332 D5 1.27136 -0.00006 -0.01075 -0.00021 -0.01096 1.26040 D6 -2.60513 0.00011 -0.01232 0.00078 -0.01155 -2.61667 D7 0.17409 -0.00006 -0.00513 -0.00034 -0.00546 0.16863 D8 -2.96553 -0.00001 -0.00500 -0.00030 -0.00530 -2.97083 D9 -0.55883 0.00016 -0.00658 0.00069 -0.00589 -0.56472 D10 2.51157 0.00001 -0.00266 -0.00060 -0.00326 2.50831 D11 0.18090 -0.00006 -0.00271 0.00008 -0.00263 0.17827 D12 -0.63199 -0.00003 -0.00278 -0.00064 -0.00342 -0.63541 D13 -2.96266 -0.00010 -0.00283 0.00004 -0.00279 -2.96545 D14 -1.90598 0.00008 0.00285 -0.00096 0.00189 -1.90408 D15 2.04654 0.00001 0.00281 -0.00028 0.00253 2.04906 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.015317 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-1.121925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024021 0.070094 -0.058126 2 6 0 -0.049110 0.167631 1.372782 3 6 0 0.958047 -0.318975 2.271481 4 1 0 1.101208 0.335101 3.138824 5 1 0 1.884764 -0.645057 1.804817 6 1 0 -0.916527 0.656202 1.820988 7 1 0 0.458537 -1.210799 2.724095 8 1 0 -1.016823 -0.113752 -0.484819 9 1 0 0.173994 1.125854 -0.365649 10 1 0 0.759594 -0.561007 -0.471338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434447 0.000000 3 C 2.557909 1.434856 0.000000 4 H 3.399537 2.114281 1.095716 0.000000 5 H 2.761423 2.141725 1.087616 1.831460 0.000000 6 H 2.161286 1.091788 2.160541 2.431265 3.088813 7 H 3.100693 1.995951 1.117909 1.724770 1.788648 8 H 1.096140 2.113368 3.396972 4.221174 3.734157 9 H 1.117322 1.997525 3.107526 3.710302 3.282344 10 H 1.087697 2.141423 2.760619 3.735368 2.540463 6 7 8 9 10 6 H 0.000000 7 H 2.488391 0.000000 8 H 2.433029 3.698287 0.000000 9 H 2.488210 3.884254 1.723041 0.000000 10 H 3.089617 3.274699 1.831906 1.788742 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278569 -0.197438 0.020876 2 6 0 -0.000103 0.452711 -0.000777 3 6 0 1.278996 -0.197139 -0.021073 4 1 0 2.014416 0.337892 -0.632214 5 1 0 1.256673 -1.270747 -0.193634 6 1 0 0.000642 1.544499 0.000136 7 1 0 1.652134 -0.014682 1.016808 8 1 0 -2.010387 0.333879 0.640285 9 1 0 -1.660216 -0.007434 -1.011913 10 1 0 -1.255208 -1.272217 0.186373 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2466653 8.5525104 7.7273778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8785056013 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.12D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000597 -0.000381 0.000015 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247413314 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0050 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 -0.000005219 0.000162949 -0.000121707 2 6 0.000032899 -0.000128679 0.000329847 3 6 -0.000270883 -0.000072544 -0.000066435 4 1 0.000015709 0.000047318 0.000082448 5 1 0.000059152 -0.000110039 -0.000067683 6 1 -0.000050344 0.000044399 -0.000091550 7 1 0.000165149 0.000155370 -0.000060668 8 1 0.000013844 -0.000057367 0.000013213 9 1 0.000028558 -0.000026524 -0.000009156 10 1 0.000011135 -0.000014882 -0.000008307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329847 RMS 0.000108630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206144 RMS 0.000080186 Search for a local minimum. Step number 23 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.50D-06 DEPred=-1.12D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.9210D+00 8.7107D-02 Trust test= 1.34D+00 RLast= 2.90D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00259 0.01604 0.02591 0.03253 Eigenvalues --- 0.05285 0.06417 0.07431 0.11564 0.14194 Eigenvalues --- 0.15900 0.16041 0.16096 0.17718 0.18003 Eigenvalues --- 0.30622 0.31434 0.32996 0.33852 0.34622 Eigenvalues --- 0.34784 0.41076 0.42322 0.94952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.20495384D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00172 2.65357 -1.65185 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00213303 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71071 0.00012 -0.00028 0.00049 0.00020 2.71092 R2 2.07140 -0.00001 0.00029 -0.00005 0.00024 2.07164 R3 2.11143 -0.00002 -0.00014 -0.00022 -0.00035 2.11108 R4 2.05545 0.00002 -0.00015 0.00006 -0.00009 2.05536 R5 2.71148 -0.00012 0.00006 -0.00034 -0.00029 2.71120 R6 2.06318 0.00002 -0.00003 -0.00000 -0.00003 2.06315 R7 3.77180 -0.00011 -0.00090 0.00215 0.00125 3.77305 R8 2.07060 0.00010 -0.00007 0.00033 0.00026 2.07086 R9 2.05530 0.00011 -0.00018 -0.00003 -0.00021 2.05509 A1 1.96478 -0.00001 -0.00073 -0.00014 -0.00087 1.96391 A2 1.78585 0.00003 0.00086 0.00040 0.00125 1.78710 A3 2.01641 -0.00001 0.00032 -0.00028 0.00003 2.01644 A4 1.78427 0.00002 -0.00143 0.00068 -0.00074 1.78353 A5 1.99031 -0.00001 -0.00001 -0.00047 -0.00049 1.98982 A6 1.89232 -0.00002 0.00103 0.00008 0.00109 1.89341 A7 2.20118 0.00003 0.00083 -0.00056 0.00027 2.20144 A8 2.04186 -0.00008 0.00037 -0.00086 -0.00049 2.04137 A9 2.24458 0.00007 0.00124 0.00122 0.00246 2.24705 A10 2.04015 0.00005 -0.00120 0.00143 0.00023 2.04037 A11 0.57942 -0.00021 0.00052 -0.00089 -0.00036 0.57906 A12 1.80614 0.00010 -0.00249 0.00116 -0.00132 1.80482 A13 1.96607 0.00003 -0.00021 -0.00084 -0.00106 1.96501 A14 2.01642 -0.00001 0.00072 -0.00050 0.00022 2.01663 A15 1.99028 0.00002 -0.00032 0.00066 0.00034 1.99062 D1 2.49737 -0.00013 -0.00298 -0.00010 -0.00307 2.49430 D2 -0.64209 -0.00007 -0.00175 -0.00190 -0.00364 -0.64573 D3 1.76402 0.00011 -0.00422 0.00102 -0.00320 1.76081 D4 -1.88332 -0.00009 -0.00443 0.00083 -0.00361 -1.88693 D5 1.26040 -0.00003 -0.00320 -0.00097 -0.00418 1.25623 D6 -2.61667 0.00015 -0.00568 0.00195 -0.00374 -2.62041 D7 0.16863 -0.00010 -0.00250 0.00105 -0.00145 0.16719 D8 -2.97083 -0.00003 -0.00127 -0.00075 -0.00202 -2.97284 D9 -0.56472 0.00015 -0.00375 0.00216 -0.00158 -0.56630 D10 2.50831 0.00001 -0.00026 -0.00256 -0.00282 2.50549 D11 0.17827 -0.00004 -0.00029 -0.00215 -0.00244 0.17583 D12 -0.63541 -0.00005 -0.00149 -0.00076 -0.00225 -0.63766 D13 -2.96545 -0.00010 -0.00152 -0.00036 -0.00188 -2.96732 D14 -1.90408 0.00004 0.00105 0.00022 0.00127 -1.90282 D15 2.04906 -0.00001 0.00102 0.00062 0.00164 2.05071 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005697 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-3.881879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023256 0.071011 -0.058385 2 6 0 -0.048637 0.167300 1.372711 3 6 0 0.957972 -0.320020 2.271396 4 1 0 1.101993 0.335648 3.137568 5 1 0 1.883974 -0.648072 1.804951 6 1 0 -0.916031 0.656126 1.820639 7 1 0 0.457451 -1.209752 2.726984 8 1 0 -1.016000 -0.115442 -0.484406 9 1 0 0.170995 1.127145 -0.366342 10 1 0 0.761205 -0.558650 -0.472062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434555 0.000000 3 C 2.558045 1.434705 0.000000 4 H 3.398578 2.113530 1.095853 0.000000 5 H 2.761635 2.141646 1.087506 1.831684 0.000000 6 H 2.161050 1.091771 2.160539 2.430931 3.088884 7 H 3.103178 1.996611 1.117902 1.724028 1.789022 8 H 1.096266 2.112963 3.396006 4.219961 3.732920 9 H 1.117135 1.998460 3.109868 3.710877 3.286366 10 H 1.087650 2.141503 2.760838 3.734345 2.540353 6 7 8 9 10 6 H 0.000000 7 H 2.487853 0.000000 8 H 2.432806 3.698864 0.000000 9 H 2.487241 3.887391 1.722474 0.000000 10 H 3.089544 3.278734 1.831677 1.789254 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278680 -0.197500 0.020631 2 6 0 0.000032 0.452418 -0.000650 3 6 0 1.279026 -0.197303 -0.021017 4 1 0 2.012990 0.337329 -0.634498 5 1 0 1.256853 -1.271125 -0.191555 6 1 0 0.000475 1.544188 0.000089 7 1 0 1.654884 -0.011950 1.015362 8 1 0 -2.008992 0.332826 0.642883 9 1 0 -1.662941 -0.004452 -1.010420 10 1 0 -1.255532 -1.272507 0.184355 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2599269 8.5509169 7.7262077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8770939998 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000184 0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247413721 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0050 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 -0.000050870 0.000082805 -0.000074814 2 6 0.000000027 -0.000052226 0.000170484 3 6 -0.000356067 -0.000104686 0.000063025 4 1 0.000070519 0.000040783 0.000064301 5 1 0.000108961 -0.000103695 -0.000070314 6 1 -0.000052267 0.000024895 -0.000047622 7 1 0.000176849 0.000168868 -0.000099527 8 1 0.000014970 -0.000057640 0.000019726 9 1 0.000058081 0.000001360 -0.000007954 10 1 0.000029795 -0.000000465 -0.000017306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356067 RMS 0.000101779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223847 RMS 0.000082183 Search for a local minimum. Step number 24 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.07D-07 DEPred=-3.88D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.13D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00095 0.00250 0.01593 0.02602 0.03236 Eigenvalues --- 0.05378 0.06116 0.07122 0.10938 0.14203 Eigenvalues --- 0.15868 0.16057 0.16078 0.17779 0.17971 Eigenvalues --- 0.30552 0.31326 0.33144 0.33833 0.34626 Eigenvalues --- 0.34761 0.39526 0.41745 0.94666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.46762703D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36294 -2.00000 0.72813 -0.09107 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00188560 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71092 0.00008 0.00014 0.00006 0.00020 2.71111 R2 2.07164 -0.00001 -0.00007 0.00008 0.00001 2.07166 R3 2.11108 0.00001 -0.00002 -0.00003 -0.00005 2.11102 R4 2.05536 0.00003 0.00000 0.00003 0.00004 2.05540 R5 2.71120 -0.00003 -0.00016 0.00008 -0.00008 2.71112 R6 2.06315 0.00003 -0.00002 0.00005 0.00003 2.06318 R7 3.77305 -0.00014 0.00080 0.00142 0.00221 3.77526 R8 2.07086 0.00008 0.00015 0.00023 0.00038 2.07124 R9 2.05509 0.00015 -0.00013 0.00028 0.00015 2.05524 A1 1.96391 -0.00001 0.00023 -0.00043 -0.00020 1.96371 A2 1.78710 0.00001 -0.00019 0.00049 0.00030 1.78740 A3 2.01644 -0.00000 -0.00011 0.00001 -0.00009 2.01635 A4 1.78353 0.00004 0.00018 0.00016 0.00033 1.78386 A5 1.98982 -0.00000 -0.00006 -0.00018 -0.00023 1.98959 A6 1.89341 -0.00003 -0.00006 0.00009 0.00004 1.89345 A7 2.20144 0.00004 -0.00004 -0.00014 -0.00018 2.20127 A8 2.04137 -0.00005 -0.00025 -0.00015 -0.00040 2.04097 A9 2.24705 0.00006 0.00143 0.00115 0.00258 2.24963 A10 2.04037 0.00001 0.00029 0.00029 0.00058 2.04095 A11 0.57906 -0.00022 -0.00021 -0.00064 -0.00085 0.57821 A12 1.80482 0.00009 -0.00053 -0.00041 -0.00095 1.80388 A13 1.96501 0.00008 -0.00059 -0.00009 -0.00068 1.96433 A14 2.01663 -0.00002 0.00005 -0.00025 -0.00019 2.01644 A15 1.99062 -0.00003 0.00028 -0.00043 -0.00015 1.99047 D1 2.49430 -0.00014 0.00112 -0.00132 -0.00020 2.49410 D2 -0.64573 -0.00006 0.00032 -0.00143 -0.00111 -0.64685 D3 1.76081 0.00012 0.00112 -0.00066 0.00046 1.76127 D4 -1.88693 -0.00009 0.00131 -0.00104 0.00026 -1.88666 D5 1.25623 -0.00002 0.00051 -0.00116 -0.00065 1.25557 D6 -2.62041 0.00017 0.00131 -0.00039 0.00092 -2.61949 D7 0.16719 -0.00012 0.00107 -0.00061 0.00046 0.16765 D8 -2.97284 -0.00004 0.00027 -0.00072 -0.00046 -2.97330 D9 -0.56630 0.00015 0.00107 0.00005 0.00112 -0.56518 D10 2.50549 0.00001 -0.00196 -0.00261 -0.00457 2.50093 D11 0.17583 -0.00001 -0.00182 -0.00161 -0.00343 0.17240 D12 -0.63766 -0.00007 -0.00116 -0.00249 -0.00365 -0.64131 D13 -2.96732 -0.00009 -0.00102 -0.00149 -0.00251 -2.96983 D14 -1.90282 0.00000 0.00068 -0.00047 0.00021 -1.90260 D15 2.05071 -0.00002 0.00082 0.00053 0.00135 2.05206 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006540 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-4.201615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022972 0.071642 -0.058544 2 6 0 -0.049172 0.166459 1.372740 3 6 0 0.957585 -0.320819 2.271216 4 1 0 1.103364 0.336985 3.135726 5 1 0 1.882822 -0.650510 1.804221 6 1 0 -0.917051 0.654811 1.820292 7 1 0 0.457718 -1.208615 2.730445 8 1 0 -1.015372 -0.115584 -0.485043 9 1 0 0.170634 1.128115 -0.365640 10 1 0 0.762108 -0.557191 -0.472358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434660 0.000000 3 C 2.557987 1.434663 0.000000 4 H 3.397410 2.113182 1.096054 0.000000 5 H 2.761059 2.141546 1.087586 1.831831 0.000000 6 H 2.160899 1.091789 2.160890 2.431760 3.089241 7 H 3.106216 1.997781 1.117560 1.723365 1.788936 8 H 1.096273 2.112924 3.395827 4.219458 3.731811 9 H 1.117106 1.998764 3.109937 3.708832 3.286852 10 H 1.087669 2.141549 2.760667 3.732865 2.539198 6 7 8 9 10 6 H 0.000000 7 H 2.488117 0.000000 8 H 2.432641 3.701902 0.000000 9 H 2.487040 3.889533 1.722688 0.000000 10 H 3.089460 3.282523 1.831560 1.789269 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278736 -0.197515 0.020535 2 6 0 0.000054 0.452492 -0.000302 3 6 0 1.278916 -0.197392 -0.020850 4 1 0 2.011337 0.335585 -0.637964 5 1 0 1.256178 -1.271720 -0.188618 6 1 0 0.000017 1.544282 0.000082 7 1 0 1.658540 -0.009248 1.013281 8 1 0 -2.008923 0.332536 0.643180 9 1 0 -1.663047 -0.004397 -1.010453 10 1 0 -1.255502 -1.272550 0.184194 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2560743 8.5507048 7.7257455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8753095887 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000355 -0.000129 -0.000005 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247414358 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0050 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 -0.000023894 0.000018412 -0.000022274 2 6 -0.000014450 -0.000011186 0.000035280 3 6 -0.000219761 -0.000068636 0.000074898 4 1 0.000066571 0.000022773 0.000019061 5 1 0.000070444 -0.000041247 -0.000033936 6 1 -0.000022692 0.000001895 0.000002832 7 1 0.000082265 0.000093440 -0.000069498 8 1 0.000005579 -0.000025742 0.000010103 9 1 0.000034009 0.000003377 -0.000007968 10 1 0.000021929 0.000006915 -0.000008498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219761 RMS 0.000057217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107618 RMS 0.000042581 Search for a local minimum. Step number 25 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.38D-07 DEPred=-4.20D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.56D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00102 0.00198 0.01527 0.02613 0.03426 Eigenvalues --- 0.05188 0.05415 0.07654 0.10881 0.14180 Eigenvalues --- 0.15794 0.16063 0.16075 0.17696 0.18035 Eigenvalues --- 0.30570 0.31370 0.33204 0.33848 0.34639 Eigenvalues --- 0.34708 0.37145 0.41962 0.80452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.81923364D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40588 -1.62820 0.22232 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237565 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71111 0.00003 0.00023 -0.00013 0.00010 2.71122 R2 2.07166 -0.00000 -0.00003 -0.00001 -0.00004 2.07161 R3 2.11102 0.00001 0.00000 0.00006 0.00006 2.11109 R4 2.05540 0.00002 0.00007 -0.00002 0.00005 2.05545 R5 2.71112 0.00001 -0.00005 0.00007 0.00002 2.71114 R6 2.06318 0.00002 0.00006 -0.00001 0.00005 2.06323 R7 3.77526 -0.00009 0.00283 -0.00100 0.00183 3.77709 R8 2.07124 0.00004 0.00048 -0.00010 0.00038 2.07162 R9 2.05524 0.00009 0.00026 -0.00011 0.00015 2.05539 A1 1.96371 -0.00001 -0.00009 0.00021 0.00012 1.96384 A2 1.78740 0.00001 0.00015 -0.00022 -0.00007 1.78734 A3 2.01635 -0.00000 -0.00014 0.00002 -0.00012 2.01623 A4 1.78386 0.00002 0.00063 -0.00020 0.00044 1.78430 A5 1.98959 0.00000 -0.00022 0.00022 -0.00000 1.98958 A6 1.89345 -0.00002 -0.00019 -0.00015 -0.00034 1.89311 A7 2.20127 0.00001 -0.00031 0.00010 -0.00020 2.20107 A8 2.04097 0.00000 -0.00045 0.00047 0.00002 2.04098 A9 2.24963 0.00002 0.00308 0.00010 0.00318 2.25281 A10 2.04095 -0.00001 0.00076 -0.00057 0.00019 2.04113 A11 0.57821 -0.00011 -0.00111 0.00034 -0.00075 0.57746 A12 1.80388 0.00003 -0.00104 -0.00091 -0.00195 1.80193 A13 1.96433 0.00006 -0.00072 0.00008 -0.00064 1.96369 A14 2.01644 -0.00001 -0.00032 0.00009 -0.00024 2.01620 A15 1.99047 -0.00004 -0.00028 -0.00037 -0.00066 1.98981 D1 2.49410 -0.00007 0.00041 0.00035 0.00076 2.49486 D2 -0.64685 -0.00003 -0.00076 0.00075 -0.00001 -0.64686 D3 1.76127 0.00006 0.00136 -0.00015 0.00121 1.76248 D4 -1.88666 -0.00005 0.00117 0.00010 0.00127 -1.88539 D5 1.25557 -0.00001 0.00001 0.00049 0.00050 1.25608 D6 -2.61949 0.00009 0.00213 -0.00041 0.00172 -2.61777 D7 0.16765 -0.00006 0.00097 -0.00021 0.00075 0.16840 D8 -2.97330 -0.00002 -0.00019 0.00018 -0.00001 -2.97331 D9 -0.56518 0.00007 0.00192 -0.00072 0.00121 -0.56397 D10 2.50093 -0.00001 -0.00579 -0.00032 -0.00611 2.49482 D11 0.17240 0.00000 -0.00427 0.00007 -0.00421 0.16820 D12 -0.64131 -0.00005 -0.00463 -0.00071 -0.00534 -0.64665 D13 -2.96983 -0.00004 -0.00311 -0.00033 -0.00344 -2.97327 D14 -1.90260 -0.00002 0.00002 -0.00017 -0.00015 -1.90275 D15 2.05206 -0.00001 0.00154 0.00022 0.00175 2.05381 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007508 0.001800 NO RMS Displacement 0.002376 0.001200 NO Predicted change in Energy=-2.399313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022781 0.072179 -0.058717 2 6 0 -0.049965 0.165277 1.372716 3 6 0 0.957150 -0.321658 2.270993 4 1 0 1.105443 0.338957 3.133180 5 1 0 1.881502 -0.653171 1.803349 6 1 0 -0.918498 0.652477 1.820321 7 1 0 0.457616 -1.206994 2.734418 8 1 0 -1.014696 -0.115261 -0.486189 9 1 0 0.170806 1.129114 -0.364352 10 1 0 0.763087 -0.555626 -0.472664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434714 0.000000 3 C 2.557913 1.434674 0.000000 4 H 3.395919 2.112905 1.096253 0.000000 5 H 2.760383 2.141464 1.087667 1.831676 0.000000 6 H 2.160980 1.091816 2.161041 2.432742 3.089499 7 H 3.109448 1.998749 1.117191 1.722979 1.789151 8 H 1.096249 2.113039 3.396002 4.219140 3.730857 9 H 1.117139 1.998781 3.109360 3.705486 3.286632 10 H 1.087695 2.141538 2.760445 3.730898 2.537835 6 7 8 9 10 6 H 0.000000 7 H 2.487347 0.000000 8 H 2.432830 3.705657 0.000000 9 H 2.487279 3.891277 1.723000 0.000000 10 H 3.089502 3.286787 1.831561 1.789100 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278795 -0.197480 0.020530 2 6 0 0.000031 0.452587 0.000027 3 6 0 1.278788 -0.197527 -0.020553 4 1 0 2.009265 0.332765 -0.642617 5 1 0 1.255367 -1.272499 -0.184578 6 1 0 -0.000023 1.544403 -0.000025 7 1 0 1.662431 -0.005158 1.010916 8 1 0 -2.009365 0.332686 0.642587 9 1 0 -1.662348 -0.005209 -1.010935 10 1 0 -1.255468 -1.272472 0.184629 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2502384 8.5507471 7.7255543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8739698757 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000672 -0.000113 0.000005 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247414629 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0050 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 0.000006089 -0.000006562 0.000014062 2 6 -0.000013634 0.000014955 -0.000027876 3 6 -0.000048927 -0.000011803 0.000013957 4 1 0.000017962 -0.000004043 0.000000856 5 1 0.000017943 -0.000004146 0.000001276 6 1 -0.000000481 -0.000004209 0.000009081 7 1 0.000018027 0.000014973 -0.000010279 8 1 -0.000001709 0.000000126 0.000000748 9 1 0.000001540 -0.000000580 -0.000003383 10 1 0.000003189 0.000001288 0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048927 RMS 0.000013736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021842 RMS 0.000009510 Search for a local minimum. Step number 26 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.70D-07 DEPred=-2.40D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.13D-02 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00101 0.00205 0.01526 0.02632 0.03389 Eigenvalues --- 0.04367 0.05424 0.07556 0.10901 0.14095 Eigenvalues --- 0.14720 0.16060 0.16088 0.17483 0.17853 Eigenvalues --- 0.30637 0.31500 0.32655 0.33878 0.34616 Eigenvalues --- 0.34683 0.36278 0.41300 0.79455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.19377058D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88290 0.27554 -0.18076 0.02232 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010394 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 -0.00001 0.00001 -0.00005 -0.00004 2.71118 R2 2.07161 0.00000 0.00000 0.00001 0.00001 2.07162 R3 2.11109 0.00000 -0.00001 0.00001 0.00000 2.11109 R4 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R5 2.71114 0.00001 -0.00001 0.00004 0.00003 2.71117 R6 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 R7 3.77709 -0.00001 0.00011 0.00004 0.00015 3.77724 R8 2.07162 0.00000 0.00001 -0.00000 0.00001 2.07163 R9 2.05539 0.00002 0.00001 0.00007 0.00008 2.05547 A1 1.96384 -0.00000 -0.00003 -0.00001 -0.00003 1.96380 A2 1.78734 0.00001 0.00003 0.00005 0.00008 1.78742 A3 2.01623 -0.00000 -0.00000 -0.00003 -0.00003 2.01620 A4 1.78430 -0.00000 0.00002 -0.00002 -0.00001 1.78429 A5 1.98958 0.00000 -0.00003 0.00004 0.00001 1.98960 A6 1.89311 -0.00000 0.00002 -0.00003 -0.00001 1.89310 A7 2.20107 -0.00000 -0.00001 -0.00006 -0.00007 2.20100 A8 2.04098 0.00001 -0.00005 0.00011 0.00006 2.04104 A9 2.25281 -0.00000 -0.00002 -0.00015 -0.00017 2.25264 A10 2.04113 -0.00001 0.00006 -0.00005 0.00001 2.04115 A11 0.57746 -0.00002 -0.00004 -0.00003 -0.00007 0.57739 A12 1.80193 0.00000 0.00011 -0.00001 0.00010 1.80203 A13 1.96369 0.00002 -0.00001 0.00017 0.00016 1.96385 A14 2.01620 0.00001 -0.00001 -0.00002 -0.00002 2.01618 A15 1.98981 -0.00002 0.00005 -0.00019 -0.00014 1.98967 D1 2.49486 -0.00001 -0.00005 -0.00011 -0.00017 2.49469 D2 -0.64686 -0.00000 -0.00009 0.00005 -0.00005 -0.64690 D3 1.76248 0.00001 0.00000 -0.00002 -0.00002 1.76247 D4 -1.88539 -0.00001 -0.00003 -0.00012 -0.00015 -1.88554 D5 1.25608 -0.00000 -0.00007 0.00004 -0.00003 1.25605 D6 -2.61777 0.00002 0.00003 -0.00002 0.00000 -2.61776 D7 0.16840 -0.00001 0.00002 -0.00014 -0.00012 0.16828 D8 -2.97331 -0.00000 -0.00003 0.00002 -0.00000 -2.97332 D9 -0.56397 0.00001 0.00007 -0.00004 0.00003 -0.56395 D10 2.49482 0.00000 0.00005 -0.00002 0.00003 2.49485 D11 0.16820 0.00000 0.00000 0.00010 0.00010 0.16830 D12 -0.64665 -0.00001 0.00010 -0.00018 -0.00008 -0.64674 D13 -2.97327 -0.00001 0.00005 -0.00006 -0.00002 -2.97329 D14 -1.90275 -0.00000 0.00002 -0.00022 -0.00019 -1.90295 D15 2.05381 -0.00000 -0.00003 -0.00010 -0.00013 2.05369 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-9.282859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1171 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4347 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,7) 1.9987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0963 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.5196 -DE/DX = 0.0 ! ! A2 A(2,1,9) 102.4069 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.5213 -DE/DX = 0.0 ! ! A4 A(8,1,9) 102.2326 -DE/DX = 0.0 ! ! A5 A(8,1,10) 113.9948 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1118 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.9398 -DE/DX = 0.0 ! ! A9 A(1,2,7) 129.0764 -DE/DX = 0.0 ! ! A10 A(3,2,6) 116.9484 -DE/DX = 0.0 ! ! A11 A(3,2,7) 33.086 -DE/DX = 0.0 ! ! A12 A(6,2,7) 103.243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5112 -DE/DX = 0.0 ! ! A14 A(2,3,5) 115.52 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.0077 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 142.9449 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -37.0622 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 100.9829 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -108.0249 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 71.9681 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -149.9869 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 9.6488 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -170.3583 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -32.3133 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 142.9425 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 9.6369 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -37.0505 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -170.3561 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -109.0197 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 117.6748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022781 0.072179 -0.058717 2 6 0 -0.049965 0.165277 1.372716 3 6 0 0.957150 -0.321658 2.270993 4 1 0 1.105443 0.338957 3.133180 5 1 0 1.881502 -0.653171 1.803349 6 1 0 -0.918498 0.652477 1.820321 7 1 0 0.457616 -1.206994 2.734418 8 1 0 -1.014696 -0.115261 -0.486189 9 1 0 0.170806 1.129114 -0.364352 10 1 0 0.763087 -0.555626 -0.472664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434714 0.000000 3 C 2.557913 1.434674 0.000000 4 H 3.395919 2.112905 1.096253 0.000000 5 H 2.760383 2.141464 1.087667 1.831676 0.000000 6 H 2.160980 1.091816 2.161041 2.432742 3.089499 7 H 3.109448 1.998749 1.117191 1.722979 1.789151 8 H 1.096249 2.113039 3.396002 4.219140 3.730857 9 H 1.117139 1.998781 3.109360 3.705486 3.286632 10 H 1.087695 2.141538 2.760445 3.730898 2.537835 6 7 8 9 10 6 H 0.000000 7 H 2.487347 0.000000 8 H 2.432830 3.705657 0.000000 9 H 2.487279 3.891277 1.723000 0.000000 10 H 3.089502 3.286787 1.831561 1.789100 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278795 -0.197480 0.020530 2 6 0 0.000031 0.452587 0.000027 3 6 0 1.278788 -0.197527 -0.020553 4 1 0 2.009265 0.332765 -0.642617 5 1 0 1.255367 -1.272499 -0.184578 6 1 0 -0.000023 1.544403 -0.000025 7 1 0 1.662431 -0.005158 1.010916 8 1 0 -2.009365 0.332686 0.642587 9 1 0 -1.662348 -0.005209 -1.010935 10 1 0 -1.255468 -1.272472 0.184629 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2502384 8.5507471 7.7255543 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51569 -10.40863 -10.40861 -1.07122 -0.95837 Alpha occ. eigenvalues -- -0.82195 -0.72546 -0.67993 -0.67439 -0.62677 Alpha occ. eigenvalues -- -0.61556 -0.60832 Alpha virt. eigenvalues -- -0.34971 -0.17103 -0.13567 -0.13078 -0.11437 Alpha virt. eigenvalues -- -0.10097 -0.09694 -0.08659 -0.08001 -0.07329 Alpha virt. eigenvalues -- -0.05525 -0.04219 -0.03608 -0.01856 -0.00550 Alpha virt. eigenvalues -- 0.01898 0.03546 0.04209 0.06036 0.08288 Alpha virt. eigenvalues -- 0.08978 0.10163 0.19339 0.20307 0.22519 Alpha virt. eigenvalues -- 0.23617 0.26319 0.26878 0.28665 0.31991 Alpha virt. eigenvalues -- 0.32343 0.35872 0.37188 0.37353 0.40860 Alpha virt. eigenvalues -- 0.41822 0.42464 0.45422 0.45969 0.50643 Alpha virt. eigenvalues -- 0.52276 0.58018 0.62829 0.64016 0.68820 Alpha virt. eigenvalues -- 0.77680 0.80482 0.82709 0.90383 0.93278 Alpha virt. eigenvalues -- 0.98790 1.02323 1.05455 1.05702 1.09850 Alpha virt. eigenvalues -- 1.18651 1.24633 1.25350 1.44200 1.49079 Alpha virt. eigenvalues -- 1.52312 1.63220 1.64124 1.65338 1.71142 Alpha virt. eigenvalues -- 1.90091 1.91529 1.94148 1.96822 1.99229 Alpha virt. eigenvalues -- 2.03091 2.03463 2.06268 2.09654 2.12811 Alpha virt. eigenvalues -- 2.27985 2.30506 2.34042 2.39893 2.43168 Alpha virt. eigenvalues -- 2.46075 2.50489 2.52189 2.58336 2.59992 Alpha virt. eigenvalues -- 2.85076 2.86329 2.89516 2.94470 2.96696 Alpha virt. eigenvalues -- 3.05263 3.09286 3.12132 3.14757 3.20710 Alpha virt. eigenvalues -- 3.24466 3.25320 3.30223 3.34812 3.37322 Alpha virt. eigenvalues -- 3.39133 3.56903 3.91902 3.94823 3.98582 Alpha virt. eigenvalues -- 4.06690 4.21398 4.52957 23.50005 23.74731 Alpha virt. eigenvalues -- 23.79938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112652 0.321680 -0.086937 0.007961 0.009409 -0.021598 2 C 0.321680 4.699362 0.321655 -0.029668 -0.049599 0.375687 3 C -0.086937 0.321655 5.112697 0.388428 0.411975 -0.021591 4 H 0.007961 -0.029668 0.388428 0.447548 -0.016530 -0.003726 5 H 0.009409 -0.049599 0.411975 -0.016530 0.458493 0.004018 6 H -0.021598 0.375687 -0.021591 -0.003726 0.004018 0.464020 7 H -0.023034 0.012871 0.354278 -0.012541 -0.013563 -0.001012 8 H 0.388434 -0.029662 0.007961 -0.000044 0.000125 -0.003726 9 H 0.354288 0.012885 -0.023043 -0.000663 -0.000259 -0.001012 10 H 0.411975 -0.049600 0.009407 0.000125 0.003271 0.004018 7 8 9 10 1 C -0.023034 0.388434 0.354288 0.411975 2 C 0.012871 -0.029662 0.012885 -0.049600 3 C 0.354278 0.007961 -0.023043 0.009407 4 H -0.012541 -0.000044 -0.000663 0.000125 5 H -0.013563 0.000125 -0.000259 0.003271 6 H -0.001012 -0.003726 -0.001012 0.004018 7 H 0.430059 -0.000663 0.000445 -0.000259 8 H -0.000663 0.447554 -0.012540 -0.016538 9 H 0.000445 -0.012540 0.430066 -0.013565 10 H -0.000259 -0.016538 -0.013565 0.458508 Mulliken charges: 1 1 C -0.474830 2 C 0.414389 3 C -0.474829 4 H 0.219110 5 H 0.192661 6 H 0.204923 7 H 0.253420 8 H 0.219098 9 H 0.253398 10 H 0.192660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190327 2 C 0.619311 3 C 0.190362 Electronic spatial extent (au): = 197.8814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.8048 Z= 0.0001 Tot= 0.8048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2805 YY= -15.1198 ZZ= -16.6652 XY= 0.0002 XZ= 0.7161 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4080 YY= -1.4313 ZZ= -2.9767 XY= 0.0002 XZ= 0.7161 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.6551 ZZZ= -0.0000 XYY= 0.0003 XXY= 0.3085 XXZ= 0.0007 XZZ= 0.0003 YZZ= 0.9601 YYZ= -0.0001 XYZ= -0.3969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.3914 YYYY= -37.2542 ZZZZ= -26.2964 XXXY= 0.0017 XXXZ= -1.1107 YYYX= -0.0003 YYYZ= -0.0004 ZZZX= 4.0279 ZZZY= 0.0000 XXYY= -35.0664 XXZZ= -25.9239 YYZZ= -13.2399 XXYZ= -0.0002 YYXZ= -1.2879 ZZXY= 0.0004 N-N= 7.687396987572D+01 E-N=-4.208454391505D+02 KE= 1.176554052897D+02 B after Tr= 0.056670 -0.096681 0.089437 Rot= 0.999037 0.018384 -0.013448 -0.037488 Ang= 5.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.43471425 B2=1.43467367 B3=1.09625309 B4=1.08766671 B5=1.09181633 B6=1.99874939 B7=1.09624927 B8=1.11713892 B9=1.08769504 A1=126.1117891 A2=112.51119063 A3=115.51997772 A4=116.93981088 A5=129.07642885 A6=112.51959623 A7=102.40688152 A8=115.52125876 D1=142.94245331 D2=9.63689575 D3=179.9929589 D4=-41.96200863 D5=142.94488753 D6=-108.02490502 D7=9.64875228 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H7(1+)\ESSELMAN\13-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H7(+1) propyl cation\\1,1 \C,-0.0227806384,0.0721791505,-0.0587167474\C,-0.0499654953,0.16527652 45,1.3727156951\C,0.9571495823,-0.3216584825,2.2709929748\H,1.10544347 2,0.3389573452,3.1331800161\H,1.8815021974,-0.6531708757,1.8033492493\ H,-0.9184977962,0.6524770157,1.8203206814\H,0.4576159424,-1.2069940164 ,2.7344182157\H,-1.0146958851,-0.1152611093,-0.4861892635\H,0.17080558 18,1.129113898,-0.3643516291\H,0.7630873531,-0.5556260726,-0.472664325 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-118.2474146\RMSD=5.880e-09\R MSF=1.374e-05\Dipole=-0.251864,0.1412354,0.1299415\Quadrupole=-0.90221 03,-1.6718721,2.5740823,-0.8875169,1.2801569,-1.0605078\PG=C01 [X(C3H7 )]\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 11 minutes 37.3 seconds. Elapsed time: 0 days 0 hours 11 minutes 39.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:15:03 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" ---------------------- C3H7(+1) propyl cation ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0227806384,0.0721791505,-0.0587167474 C,0,-0.0499654953,0.1652765245,1.3727156951 C,0,0.9571495823,-0.3216584825,2.2709929748 H,0,1.105443472,0.3389573452,3.1331800161 H,0,1.8815021974,-0.6531708757,1.8033492493 H,0,-0.9184977962,0.6524770157,1.8203206814 H,0,0.4576159424,-1.2069940164,2.7344182157 H,0,-1.0146958851,-0.1152611093,-0.4861892635 H,0,0.1708055818,1.129113898,-0.3643516291 H,0,0.7630873531,-0.5556260726,-0.4726643254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1171 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4347 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0918 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.9987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 112.5196 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 102.4069 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.5213 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 102.2326 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 113.9948 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.4672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1118 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.9398 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 129.0764 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 116.9484 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 33.086 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 103.243 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5112 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 115.52 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 114.0077 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 142.9449 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -37.0622 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 100.9829 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -108.0249 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 71.9681 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -149.9869 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 9.6488 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -170.3583 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) -32.3133 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 142.9425 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 9.6369 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -37.0505 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) -170.3561 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -109.0197 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,5) 117.6748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022781 0.072179 -0.058717 2 6 0 -0.049965 0.165277 1.372716 3 6 0 0.957150 -0.321658 2.270993 4 1 0 1.105443 0.338957 3.133180 5 1 0 1.881502 -0.653171 1.803349 6 1 0 -0.918498 0.652477 1.820321 7 1 0 0.457616 -1.206994 2.734418 8 1 0 -1.014696 -0.115261 -0.486189 9 1 0 0.170806 1.129114 -0.364352 10 1 0 0.763087 -0.555626 -0.472664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434714 0.000000 3 C 2.557913 1.434674 0.000000 4 H 3.395919 2.112905 1.096253 0.000000 5 H 2.760383 2.141464 1.087667 1.831676 0.000000 6 H 2.160980 1.091816 2.161041 2.432742 3.089499 7 H 3.109448 1.998749 1.117191 1.722979 1.789151 8 H 1.096249 2.113039 3.396002 4.219140 3.730857 9 H 1.117139 1.998781 3.109360 3.705486 3.286632 10 H 1.087695 2.141538 2.760445 3.730898 2.537835 6 7 8 9 10 6 H 0.000000 7 H 2.487347 0.000000 8 H 2.432830 3.705657 0.000000 9 H 2.487279 3.891277 1.723000 0.000000 10 H 3.089502 3.286787 1.831561 1.789100 0.000000 Stoichiometry C3H7(1+) Framework group C1[X(C3H7)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278795 -0.197480 0.020530 2 6 0 0.000031 0.452587 0.000027 3 6 0 1.278788 -0.197527 -0.020553 4 1 0 2.009265 0.332765 -0.642617 5 1 0 1.255367 -1.272499 -0.184578 6 1 0 -0.000023 1.544403 -0.000025 7 1 0 1.662431 -0.005158 1.010916 8 1 0 -2.009365 0.332686 0.642587 9 1 0 -1.662348 -0.005209 -1.010935 10 1 0 -1.255468 -1.272472 0.184629 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2502384 8.5507471 7.7255543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.8739698757 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261938/Gau-923330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30181237. 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. SCF Done: E(RB3LYP) = -118.247414629 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 123 NOA= 12 NOB= 12 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.51393616D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30185694. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.04D-15 3.03D-09 XBig12= 3.93D+01 4.96D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.04D-15 3.03D-09 XBig12= 7.93D-01 2.73D-01. 30 vectors produced by pass 2 Test12= 4.04D-15 3.03D-09 XBig12= 1.32D-02 2.38D-02. 30 vectors produced by pass 3 Test12= 4.04D-15 3.03D-09 XBig12= 1.72D-05 6.69D-04. 30 vectors produced by pass 4 Test12= 4.04D-15 3.03D-09 XBig12= 1.63D-08 2.24D-05. 12 vectors produced by pass 5 Test12= 4.04D-15 3.03D-09 XBig12= 9.50D-12 6.83D-07. 2 vectors produced by pass 6 Test12= 4.04D-15 3.03D-09 XBig12= 4.66D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 164 with 33 vectors. Isotropic polarizability for W= 0.000000 33.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51569 -10.40863 -10.40861 -1.07122 -0.95837 Alpha occ. eigenvalues -- -0.82195 -0.72546 -0.67993 -0.67439 -0.62677 Alpha occ. eigenvalues -- -0.61556 -0.60832 Alpha virt. eigenvalues -- -0.34971 -0.17103 -0.13567 -0.13078 -0.11437 Alpha virt. eigenvalues -- -0.10097 -0.09694 -0.08659 -0.08001 -0.07329 Alpha virt. eigenvalues -- -0.05525 -0.04219 -0.03608 -0.01856 -0.00550 Alpha virt. eigenvalues -- 0.01898 0.03546 0.04209 0.06036 0.08288 Alpha virt. eigenvalues -- 0.08978 0.10163 0.19339 0.20307 0.22519 Alpha virt. eigenvalues -- 0.23617 0.26319 0.26878 0.28665 0.31991 Alpha virt. eigenvalues -- 0.32343 0.35872 0.37188 0.37353 0.40860 Alpha virt. eigenvalues -- 0.41822 0.42464 0.45422 0.45969 0.50643 Alpha virt. eigenvalues -- 0.52276 0.58018 0.62829 0.64016 0.68820 Alpha virt. eigenvalues -- 0.77680 0.80482 0.82709 0.90383 0.93278 Alpha virt. eigenvalues -- 0.98790 1.02323 1.05455 1.05702 1.09850 Alpha virt. eigenvalues -- 1.18651 1.24633 1.25350 1.44200 1.49079 Alpha virt. eigenvalues -- 1.52312 1.63220 1.64124 1.65338 1.71142 Alpha virt. eigenvalues -- 1.90091 1.91529 1.94148 1.96822 1.99229 Alpha virt. eigenvalues -- 2.03091 2.03463 2.06268 2.09654 2.12811 Alpha virt. eigenvalues -- 2.27985 2.30506 2.34042 2.39893 2.43168 Alpha virt. eigenvalues -- 2.46075 2.50489 2.52189 2.58336 2.59992 Alpha virt. eigenvalues -- 2.85076 2.86329 2.89516 2.94470 2.96696 Alpha virt. eigenvalues -- 3.05263 3.09286 3.12132 3.14757 3.20710 Alpha virt. eigenvalues -- 3.24466 3.25320 3.30223 3.34812 3.37322 Alpha virt. eigenvalues -- 3.39133 3.56903 3.91902 3.94823 3.98582 Alpha virt. eigenvalues -- 4.06690 4.21398 4.52957 23.50005 23.74731 Alpha virt. eigenvalues -- 23.79938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112652 0.321680 -0.086937 0.007961 0.009409 -0.021598 2 C 0.321680 4.699362 0.321655 -0.029668 -0.049599 0.375687 3 C -0.086937 0.321655 5.112698 0.388428 0.411975 -0.021591 4 H 0.007961 -0.029668 0.388428 0.447548 -0.016530 -0.003726 5 H 0.009409 -0.049599 0.411975 -0.016530 0.458493 0.004018 6 H -0.021598 0.375687 -0.021591 -0.003726 0.004018 0.464020 7 H -0.023034 0.012871 0.354278 -0.012541 -0.013563 -0.001012 8 H 0.388434 -0.029662 0.007961 -0.000044 0.000125 -0.003726 9 H 0.354288 0.012885 -0.023043 -0.000663 -0.000259 -0.001012 10 H 0.411975 -0.049600 0.009407 0.000125 0.003271 0.004018 7 8 9 10 1 C -0.023034 0.388434 0.354288 0.411975 2 C 0.012871 -0.029662 0.012885 -0.049600 3 C 0.354278 0.007961 -0.023043 0.009407 4 H -0.012541 -0.000044 -0.000663 0.000125 5 H -0.013563 0.000125 -0.000259 0.003271 6 H -0.001012 -0.003726 -0.001012 0.004018 7 H 0.430059 -0.000663 0.000445 -0.000259 8 H -0.000663 0.447555 -0.012540 -0.016538 9 H 0.000445 -0.012540 0.430066 -0.013565 10 H -0.000259 -0.016538 -0.013565 0.458508 Mulliken charges: 1 1 C -0.474829 2 C 0.414388 3 C -0.474830 4 H 0.219110 5 H 0.192661 6 H 0.204923 7 H 0.253420 8 H 0.219098 9 H 0.253399 10 H 0.192660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190327 2 C 0.619311 3 C 0.190361 APT charges: 1 1 C -0.313004 2 C 0.685404 3 C -0.313035 4 H 0.154930 5 H 0.090829 6 H 0.081423 7 H 0.183879 8 H 0.154917 9 H 0.183854 10 H 0.090803 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116570 2 C 0.766827 3 C 0.116603 Electronic spatial extent (au): = 197.8814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.8048 Z= 0.0001 Tot= 0.8048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2805 YY= -15.1198 ZZ= -16.6652 XY= 0.0002 XZ= 0.7161 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4080 YY= -1.4313 ZZ= -2.9767 XY= 0.0002 XZ= 0.7161 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.6551 ZZZ= -0.0000 XYY= 0.0003 XXY= 0.3085 XXZ= 0.0007 XZZ= 0.0003 YZZ= 0.9601 YYZ= -0.0001 XYZ= -0.3969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.3914 YYYY= -37.2542 ZZZZ= -26.2964 XXXY= 0.0017 XXXZ= -1.1107 YYYX= -0.0003 YYYZ= -0.0004 ZZZX= 4.0279 ZZZY= 0.0000 XXYY= -35.0664 XXZZ= -25.9239 YYZZ= -13.2399 XXYZ= -0.0002 YYXZ= -1.2879 ZZXY= 0.0004 N-N= 7.687396987572D+01 E-N=-4.208454386577D+02 KE= 1.176554050690D+02 Exact polarizability: 45.151 0.000 30.244 1.329 -0.000 26.472 Approx polarizability: 61.592 0.000 41.726 3.740 -0.000 39.517 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9520 -0.0008 -0.0004 0.0005 7.1134 14.6386 Low frequencies --- 145.9959 147.0895 423.2165 Diagonal vibrational polarizability: 10.5434585 9.8691977 12.1217316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 145.9959 147.0870 423.2165 Red. masses -- 1.0819 1.1759 1.9982 Frc consts -- 0.0136 0.0150 0.2109 IR Inten -- 7.3154 9.0300 0.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 -0.01 0.01 -0.04 0.15 -0.06 -0.01 2 6 0.00 -0.03 -0.03 -0.01 -0.01 0.11 0.00 0.20 0.00 3 6 0.01 -0.00 0.06 -0.00 -0.01 -0.01 -0.15 -0.06 0.01 4 1 -0.10 -0.12 -0.19 -0.26 -0.13 -0.44 -0.00 -0.37 -0.08 5 1 0.05 -0.03 0.30 -0.02 -0.04 0.19 -0.52 -0.07 0.10 6 1 -0.00 -0.03 -0.05 0.02 -0.01 0.23 -0.00 0.19 -0.00 7 1 0.20 0.33 -0.08 0.44 0.31 -0.26 -0.03 -0.11 -0.03 8 1 0.20 -0.16 0.37 -0.18 0.06 -0.29 0.00 -0.37 0.08 9 1 -0.37 0.43 0.19 0.29 -0.12 -0.19 0.03 -0.11 0.03 10 1 -0.03 -0.05 -0.35 -0.04 0.02 0.03 0.52 -0.07 -0.10 4 5 6 A A A Frequencies -- 633.3786 717.9965 908.7752 Red. masses -- 1.1731 1.1045 2.0748 Frc consts -- 0.2773 0.3355 1.0096 IR Inten -- 0.0627 61.6858 0.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 -0.02 0.02 -0.05 0.21 0.01 -0.02 2 6 -0.00 -0.03 0.00 0.04 -0.00 -0.00 -0.00 -0.11 -0.00 3 6 -0.02 0.00 -0.08 -0.02 -0.02 -0.05 -0.21 0.01 0.02 4 1 0.18 -0.12 0.08 0.12 -0.01 0.12 -0.46 0.40 0.05 5 1 0.08 -0.05 0.29 0.15 -0.05 0.17 0.09 0.03 -0.13 6 1 -0.00 -0.03 -0.00 0.19 0.00 0.59 -0.00 -0.12 0.00 7 1 -0.48 0.33 0.07 -0.30 0.37 0.01 -0.12 0.18 -0.04 8 1 -0.18 -0.12 -0.08 0.12 0.01 0.12 0.46 0.40 -0.05 9 1 0.48 0.33 -0.07 -0.30 -0.37 0.01 0.12 0.18 0.04 10 1 -0.08 -0.05 -0.29 0.15 0.05 0.17 -0.09 0.03 0.13 7 8 9 A A A Frequencies -- 971.6150 1098.3628 1209.3373 Red. masses -- 1.1359 2.0156 1.6474 Frc consts -- 0.6318 1.4327 1.4196 IR Inten -- 10.7141 75.7833 10.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.05 -0.05 -0.11 0.01 -0.12 0.01 2 6 0.01 -0.00 0.00 0.11 0.00 0.22 0.00 0.17 -0.00 3 6 -0.03 -0.07 0.02 -0.05 0.05 -0.11 -0.01 -0.12 -0.01 4 1 -0.28 0.35 0.07 0.12 0.05 0.11 0.10 0.14 0.32 5 1 0.40 -0.06 -0.11 -0.16 -0.01 0.27 0.42 -0.11 -0.09 6 1 0.35 -0.00 -0.29 0.22 -0.00 -0.74 0.00 0.18 0.00 7 1 0.05 0.09 -0.04 -0.17 0.01 -0.00 0.20 0.24 -0.15 8 1 -0.28 -0.35 0.07 0.12 -0.05 0.11 -0.10 0.14 -0.32 9 1 0.05 -0.09 -0.04 -0.17 -0.01 -0.00 -0.20 0.24 0.15 10 1 0.40 0.06 -0.11 -0.16 0.01 0.27 -0.42 -0.11 0.09 10 11 12 A A A Frequencies -- 1241.7060 1284.4000 1311.9491 Red. masses -- 1.6757 1.1220 1.3080 Frc consts -- 1.5222 1.0905 1.3265 IR Inten -- 33.8720 216.8304 7.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.06 -0.07 -0.00 -0.00 -0.07 -0.06 -0.04 2 6 0.16 -0.00 -0.08 0.01 -0.00 -0.03 -0.00 0.08 0.00 3 6 -0.07 0.07 0.06 -0.07 0.00 -0.00 0.07 -0.06 0.04 4 1 -0.14 0.06 -0.05 0.29 0.01 0.40 -0.30 0.00 -0.33 5 1 -0.39 0.13 -0.21 0.04 0.00 0.01 0.02 -0.00 -0.31 6 1 0.65 -0.00 0.14 -0.10 -0.00 0.02 -0.00 0.10 -0.00 7 1 0.04 0.08 0.01 0.45 0.06 -0.20 -0.36 0.18 0.15 8 1 -0.14 -0.06 -0.05 0.29 -0.01 0.40 0.30 0.01 0.33 9 1 0.04 -0.08 0.01 0.45 -0.06 -0.20 0.36 0.18 -0.15 10 1 -0.39 -0.13 -0.21 0.04 -0.00 0.01 -0.02 -0.00 0.31 13 14 15 A A A Frequencies -- 1367.8085 1368.8556 1440.8050 Red. masses -- 1.1481 1.0679 1.1514 Frc consts -- 1.2655 1.1789 1.4083 IR Inten -- 7.7864 13.2924 31.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.01 0.00 0.01 -0.02 -0.00 0.02 -0.02 2 6 -0.06 0.00 -0.03 -0.00 -0.07 -0.00 0.09 -0.00 -0.06 3 6 -0.02 0.06 -0.02 -0.01 0.01 0.02 -0.00 -0.02 -0.02 4 1 0.04 -0.10 -0.07 0.23 -0.15 0.14 -0.23 0.37 0.05 5 1 0.24 -0.01 0.32 -0.24 0.09 -0.42 -0.16 -0.07 0.37 6 1 0.52 0.00 0.17 0.00 -0.07 0.00 -0.37 -0.00 0.20 7 1 0.08 -0.40 0.02 0.08 0.38 -0.08 0.03 -0.19 0.01 8 1 0.04 0.10 -0.07 -0.23 -0.15 -0.14 -0.23 -0.37 0.05 9 1 0.09 0.40 0.02 -0.08 0.38 0.08 0.03 0.19 0.01 10 1 0.23 0.01 0.32 0.24 0.09 0.42 -0.16 0.07 0.37 16 17 18 A A A Frequencies -- 1485.1916 1542.5308 2859.8381 Red. masses -- 1.1616 1.7096 1.0634 Frc consts -- 1.5097 2.3967 5.1243 IR Inten -- 17.1012 44.0402 222.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.10 -0.04 0.02 -0.02 0.00 -0.04 2 6 -0.00 0.01 0.00 0.20 -0.00 0.00 -0.01 0.00 -0.01 3 6 0.07 -0.04 -0.03 -0.10 0.04 0.02 -0.02 -0.01 -0.05 4 1 -0.10 0.43 0.18 -0.04 -0.29 -0.18 0.02 0.02 -0.04 5 1 -0.47 -0.06 0.18 0.43 0.04 -0.10 -0.01 -0.08 -0.02 6 1 0.00 0.01 -0.00 -0.51 -0.00 0.00 -0.00 -0.00 0.01 7 1 0.01 0.12 -0.03 -0.07 -0.13 0.04 0.27 0.11 0.65 8 1 0.10 0.43 -0.18 -0.04 0.29 -0.18 0.02 -0.02 -0.04 9 1 -0.01 0.12 0.03 -0.07 0.13 0.04 0.26 -0.10 0.63 10 1 0.47 -0.06 -0.18 0.43 -0.04 -0.10 -0.01 0.08 -0.02 19 20 21 A A A Frequencies -- 2872.9034 3034.1934 3036.4246 Red. masses -- 1.0670 1.0637 1.0612 Frc consts -- 5.1888 5.7699 5.7645 IR Inten -- 5.5981 56.8987 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.03 0.00 0.04 -0.04 0.00 0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.00 0.05 -0.03 -0.00 0.04 0.03 0.00 -0.03 4 1 -0.00 -0.01 0.02 0.44 0.32 -0.38 -0.44 -0.31 0.37 5 1 0.01 0.07 0.02 -0.01 -0.25 -0.03 0.01 0.25 0.03 6 1 -0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.00 7 1 -0.26 -0.11 -0.63 -0.03 -0.02 -0.04 0.03 0.01 0.02 8 1 0.00 -0.01 -0.03 0.44 -0.31 -0.37 0.44 -0.32 -0.37 9 1 0.27 -0.11 0.65 -0.03 0.02 -0.04 -0.03 0.01 -0.02 10 1 -0.01 0.07 -0.02 -0.01 0.25 -0.03 -0.01 0.25 -0.03 22 23 24 A A A Frequencies -- 3120.2925 3153.8294 3158.3910 Red. masses -- 1.0940 1.1041 1.1010 Frc consts -- 6.2755 6.4702 6.4709 IR Inten -- 0.4797 7.2636 8.8824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.02 -0.07 0.00 0.02 -0.06 0.00 2 6 0.00 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 3 6 0.00 0.02 0.00 0.01 0.06 0.00 -0.02 -0.06 -0.00 4 1 -0.04 -0.03 0.04 -0.16 -0.11 0.14 0.16 0.11 -0.14 5 1 -0.01 -0.23 -0.04 -0.02 -0.64 -0.10 0.01 0.62 0.10 6 1 -0.00 0.93 -0.00 0.01 0.01 0.01 -0.00 0.35 -0.00 7 1 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.01 -0.00 0.05 8 1 0.04 -0.03 -0.04 -0.16 0.12 0.15 -0.15 0.11 0.13 9 1 -0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 -0.00 -0.05 10 1 0.01 -0.23 0.04 -0.02 0.67 -0.10 -0.01 0.59 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 43.05478 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.751049 211.062399 233.606695 X 0.999983 0.000006 0.005883 Y -0.000006 1.000000 -0.000017 Z -0.005883 0.000017 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.97970 0.41037 0.37077 Rotational constants (GHZ): 41.25024 8.55075 7.72555 Zero-point vibrational energy 230489.8 (Joules/Mol) 55.08838 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.06 211.63 608.91 911.29 1033.04 (Kelvin) 1307.52 1397.94 1580.30 1739.97 1786.54 1847.97 1887.60 1967.97 1969.48 2073.00 2136.86 2219.36 4114.67 4133.47 4365.53 4368.74 4489.41 4537.66 4544.22 Zero-point correction= 0.087789 (Hartree/Particle) Thermal correction to Energy= 0.092660 Thermal correction to Enthalpy= 0.093604 Thermal correction to Gibbs Free Energy= 0.061767 Sum of electronic and zero-point Energies= -118.159626 Sum of electronic and thermal Energies= -118.154755 Sum of electronic and thermal Enthalpies= -118.153811 Sum of electronic and thermal Free Energies= -118.185648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.145 15.279 67.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.206 Rotational 0.889 2.981 22.294 Vibrational 56.367 9.317 7.506 Vibration 1 0.617 1.907 2.724 Vibration 2 0.617 1.906 2.710 Vibration 3 0.785 1.420 0.881 Q Log10(Q) Ln(Q) Total Bot 0.388307D-28 -28.410825 -65.418342 Total V=0 0.931626D+12 11.969242 27.560198 Vib (Bot) 0.210330D-39 -39.677099 -91.359896 Vib (Bot) 1 0.139045D+01 0.143156 0.329628 Vib (Bot) 2 0.137971D+01 0.139788 0.321875 Vib (Bot) 3 0.413870D+00 -0.383136 -0.882204 Vib (V=0) 0.504624D+01 0.702968 1.618643 Vib (V=0) 1 0.197762D+01 0.296142 0.681893 Vib (V=0) 2 0.196752D+01 0.293918 0.676772 Vib (V=0) 3 0.114907D+01 0.060345 0.138951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111042D+08 7.045486 16.222831 Rotational 0.166260D+05 4.220788 9.718723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006131 -0.000006549 0.000014068 2 6 -0.000013648 0.000014980 -0.000028013 3 6 -0.000048885 -0.000011789 0.000013971 4 1 0.000017964 -0.000004033 0.000000866 5 1 0.000017951 -0.000004145 0.000001272 6 1 -0.000000509 -0.000004210 0.000009102 7 1 0.000018010 0.000014924 -0.000010248 8 1 -0.000001701 0.000000138 0.000000758 9 1 0.000001528 -0.000000634 -0.000003356 10 1 0.000003160 0.000001318 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048885 RMS 0.000013739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021805 RMS 0.000009504 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00089 0.00198 0.01621 0.02530 0.03032 Eigenvalues --- 0.03951 0.04084 0.06646 0.09646 0.09759 Eigenvalues --- 0.10359 0.12028 0.14197 0.16028 0.18525 Eigenvalues --- 0.29477 0.32604 0.33088 0.34242 0.34544 Eigenvalues --- 0.34865 0.36815 0.40085 0.81279 Angle between quadratic step and forces= 52.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 -0.00001 0.00000 -0.00004 -0.00004 2.71117 R2 2.07161 0.00000 0.00000 0.00001 0.00001 2.07162 R3 2.11109 0.00000 0.00000 0.00000 0.00000 2.11109 R4 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R5 2.71114 0.00001 0.00000 0.00003 0.00003 2.71117 R6 2.06323 0.00000 0.00000 0.00000 0.00000 2.06324 R7 3.77709 -0.00001 0.00000 0.00014 0.00014 3.77723 R8 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R9 2.05539 0.00002 0.00000 0.00006 0.00006 2.05545 A1 1.96384 -0.00000 0.00000 -0.00000 -0.00000 1.96384 A2 1.78734 0.00001 0.00000 0.00008 0.00008 1.78742 A3 2.01623 -0.00000 0.00000 -0.00004 -0.00004 2.01618 A4 1.78430 -0.00000 0.00000 -0.00002 -0.00002 1.78428 A5 1.98958 0.00000 0.00000 0.00003 0.00003 1.98961 A6 1.89311 -0.00000 0.00000 -0.00004 -0.00004 1.89307 A7 2.20107 -0.00000 0.00000 -0.00013 -0.00013 2.20094 A8 2.04098 0.00001 0.00000 0.00014 0.00014 2.04112 A9 2.25281 -0.00000 0.00000 -0.00016 -0.00016 2.25265 A10 2.04113 -0.00001 0.00000 -0.00001 -0.00001 2.04112 A11 0.57746 -0.00002 0.00000 -0.00007 -0.00007 0.57739 A12 1.80193 0.00000 0.00000 0.00004 0.00004 1.80197 A13 1.96369 0.00002 0.00000 0.00014 0.00014 1.96384 A14 2.01620 0.00001 0.00000 -0.00002 -0.00002 2.01618 A15 1.98981 -0.00002 0.00000 -0.00020 -0.00020 1.98961 D1 2.49486 -0.00001 0.00000 -0.00009 -0.00009 2.49476 D2 -0.64686 -0.00000 0.00000 0.00003 0.00003 -0.64683 D3 1.76248 0.00001 0.00000 0.00008 0.00008 1.76257 D4 -1.88539 -0.00001 0.00000 -0.00008 -0.00008 -1.88547 D5 1.25608 -0.00000 0.00000 0.00005 0.00005 1.25613 D6 -2.61777 0.00002 0.00000 0.00010 0.00010 -2.61767 D7 0.16840 -0.00001 0.00000 -0.00009 -0.00009 0.16831 D8 -2.97331 -0.00000 0.00000 0.00003 0.00003 -2.97328 D9 -0.56397 0.00001 0.00000 0.00008 0.00008 -0.56389 D10 2.49482 0.00000 0.00000 -0.00005 -0.00005 2.49476 D11 0.16820 0.00000 0.00000 0.00011 0.00011 0.16831 D12 -0.64665 -0.00001 0.00000 -0.00018 -0.00018 -0.64683 D13 -2.97327 -0.00001 0.00000 -0.00001 -0.00001 -2.97328 D14 -1.90275 -0.00000 0.00000 -0.00020 -0.00020 -1.90295 D15 2.05381 -0.00000 0.00000 -0.00003 -0.00003 2.05378 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-9.980508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1171 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4347 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,7) 1.9987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0963 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.5196 -DE/DX = 0.0 ! ! A2 A(2,1,9) 102.4069 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.5213 -DE/DX = 0.0 ! ! A4 A(8,1,9) 102.2326 -DE/DX = 0.0 ! ! A5 A(8,1,10) 113.9948 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1118 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.9398 -DE/DX = 0.0 ! ! A9 A(1,2,7) 129.0764 -DE/DX = 0.0 ! ! A10 A(3,2,6) 116.9484 -DE/DX = 0.0 ! ! A11 A(3,2,7) 33.086 -DE/DX = 0.0 ! ! A12 A(6,2,7) 103.243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5112 -DE/DX = 0.0 ! ! A14 A(2,3,5) 115.52 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.0077 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 142.9449 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -37.0622 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 100.9829 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -108.0249 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 71.9681 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -149.9869 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 9.6488 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -170.3583 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -32.3133 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 142.9425 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 9.6369 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -37.0505 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -170.3561 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -109.0197 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 117.6748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.316650D+00 0.804845D+00 0.268467D+01 x -0.251863D+00 -0.640173D+00 -0.213539D+01 y 0.141237D+00 0.358988D+00 0.119745D+01 z 0.129940D+00 0.330275D+00 0.110168D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.339557D+02 0.503171D+01 0.559853D+01 aniso 0.172617D+02 0.255792D+01 0.284606D+01 xx 0.310178D+02 0.459637D+01 0.511415D+01 yx -0.285018D+01 -0.422353D+00 -0.469931D+00 yy 0.281436D+02 0.417045D+01 0.464025D+01 zx 0.460321D+01 0.682125D+00 0.758967D+00 zy -0.324394D+01 -0.480702D+00 -0.534853D+00 zz 0.427055D+02 0.632831D+01 0.704119D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07768346 0.15582059 0.04954693 6 2.08981062 -0.91251784 1.27890449 6 4.25797540 -1.98129105 0.05127784 1 6.02247392 -1.56523425 1.05379631 1 4.36068321 -1.68582091 -1.98017130 1 2.08915716 -0.91185625 3.34213812 1 4.01316144 -4.04640302 0.41525749 1 -1.84291982 -0.25963254 1.05100133 1 0.16706758 2.22103205 0.41243148 1 -0.17941656 -0.14072946 -1.98184805 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.316650D+00 0.804845D+00 0.268467D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.316650D+00 0.804845D+00 0.268467D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.339557D+02 0.503171D+01 0.559853D+01 aniso 0.172617D+02 0.255792D+01 0.284606D+01 xx 0.401794D+02 0.595398D+01 0.662469D+01 yx -0.836126D+01 -0.123901D+01 -0.137858D+01 yy 0.314435D+02 0.465945D+01 0.518434D+01 zx 0.525413D-02 0.778582D-03 0.866289D-03 zy -0.271146D-02 -0.401797D-03 -0.447059D-03 zz 0.302440D+02 0.448170D+01 0.498657D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H7(1+)\ESSELMAN\13-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H7(+1) propyl cation\\1,1\C,-0.0227806384,0.072179150 5,-0.0587167474\C,-0.0499654953,0.1652765245,1.3727156951\C,0.95714958 23,-0.3216584825,2.2709929748\H,1.105443472,0.3389573452,3.1331800161\ H,1.8815021974,-0.6531708757,1.8033492493\H,-0.9184977962,0.6524770157 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YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 34.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:17:38 2025.