Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261939/Gau-923581.inp" -scrdir="/scratch/webmo-1704971/261939/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 923582. 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) isopropyl 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 3 B5 2 A4 1 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 1.44731 B2 1.44731 B3 1.08874 B4 1.13007 B5 1.11365 B6 1.11942 B7 1.08874 B8 1.11365 B9 1.13007 A1 124.56226 A2 114.5003 A3 103.47205 A4 113.49018 A5 117.59749 A6 114.5003 A7 113.49018 A8 103.47205 D1 170.31472 D2 -72.81013 D3 36.87964 D4 -174.18872 D5 -170.31472 D6 -36.87964 D7 72.81013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4473 estimate D2E/DX2 ! ! R2 R(1,8) 1.0887 estimate D2E/DX2 ! ! R3 R(1,9) 1.1137 estimate D2E/DX2 ! ! R4 R(1,10) 1.1301 estimate D2E/DX2 ! ! R5 R(2,3) 1.4473 estimate D2E/DX2 ! ! R6 R(2,7) 1.1194 estimate D2E/DX2 ! ! R7 R(3,4) 1.0887 estimate D2E/DX2 ! ! R8 R(3,5) 1.1301 estimate D2E/DX2 ! ! R9 R(3,6) 1.1137 estimate D2E/DX2 ! ! A1 A(2,1,8) 114.5003 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.4902 estimate D2E/DX2 ! ! A3 A(2,1,10) 103.472 estimate D2E/DX2 ! ! A4 A(8,1,9) 114.1097 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.6628 estimate D2E/DX2 ! ! A6 A(9,1,10) 101.9842 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5623 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.5975 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.5975 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.5003 estimate D2E/DX2 ! ! A11 A(2,3,5) 103.472 estimate D2E/DX2 ! ! A12 A(2,3,6) 113.4902 estimate D2E/DX2 ! ! A13 A(4,3,5) 107.6628 estimate D2E/DX2 ! ! A14 A(4,3,6) 114.1097 estimate D2E/DX2 ! ! A15 A(5,3,6) 101.9842 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -170.3147 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 15.4966 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -36.8796 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 148.9316 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 72.8101 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -101.3786 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 170.3147 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -72.8101 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 36.8796 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -15.4966 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 101.3786 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -148.9316 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= 46 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 1.447311 3 6 0 1.191875 0.000000 2.268372 4 1 0 1.009669 0.166673 3.328737 5 1 0 1.592938 -1.049885 2.150260 6 1 0 2.020901 0.612956 1.847398 7 1 0 -0.986956 -0.100448 1.965889 8 1 0 -0.976587 0.166673 -0.451498 9 1 0 0.816985 0.612956 -0.443892 10 1 0 0.324790 -1.049885 -0.263274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447311 0.000000 3 C 2.562436 1.447311 0.000000 4 H 3.482485 2.141723 1.088739 0.000000 5 H 2.874600 2.033186 1.130071 1.791375 0.000000 6 H 2.805822 2.149378 1.113651 1.848277 1.743536 7 H 2.202020 1.119418 2.202020 2.432123 2.755227 8 H 1.088739 2.141723 3.482485 4.270292 3.853779 9 H 1.113651 2.149378 2.805822 3.803818 3.177541 10 H 1.130071 2.033186 2.874600 3.853779 2.726415 6 7 8 9 10 6 H 0.000000 7 H 3.093573 0.000000 8 H 3.803818 2.432123 0.000000 9 H 2.588325 3.093573 1.848277 0.000000 10 H 3.177541 2.755227 1.791375 1.743536 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025638 -0.178277 1.281218 2 6 0 -0.025638 0.494916 0.000000 3 6 0 -0.025638 -0.178277 -1.281218 4 1 0 -0.192311 0.476231 -2.135146 5 1 0 1.024246 -0.588252 -1.363208 6 1 0 -0.638594 -1.107974 -1.294162 7 1 0 0.074809 1.609818 0.000000 8 1 0 -0.192311 0.476231 2.135146 9 1 0 -0.638594 -1.107974 1.294162 10 1 0 1.024246 -0.588252 1.363208 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9870872 8.6035388 7.6996902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.3122010326 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.30D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=43649886. 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) = -118.241848462 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0063 ********************************************************************** 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 -- -10.52214 -10.41138 -10.41137 -1.06669 -0.94994 Alpha occ. eigenvalues -- -0.82164 -0.71829 -0.67564 -0.67534 -0.62273 Alpha occ. eigenvalues -- -0.61159 -0.60403 Alpha virt. eigenvalues -- -0.35721 -0.16956 -0.14651 -0.12766 -0.11686 Alpha virt. eigenvalues -- -0.10198 -0.09418 -0.08236 -0.07260 -0.06237 Alpha virt. eigenvalues -- -0.06067 -0.04904 -0.04561 -0.02053 0.00480 Alpha virt. eigenvalues -- 0.01699 0.02612 0.03305 0.05673 0.06913 Alpha virt. eigenvalues -- 0.07742 0.09450 0.18379 0.21862 0.21882 Alpha virt. eigenvalues -- 0.23627 0.25372 0.27683 0.28702 0.31578 Alpha virt. eigenvalues -- 0.33508 0.35561 0.36849 0.37218 0.39767 Alpha virt. eigenvalues -- 0.41514 0.41750 0.42502 0.45590 0.50092 Alpha virt. eigenvalues -- 0.50619 0.58278 0.66784 0.67465 0.69452 Alpha virt. eigenvalues -- 0.77081 0.81209 0.81882 0.86329 0.89900 Alpha virt. eigenvalues -- 0.98385 1.04436 1.05431 1.06194 1.08574 Alpha virt. eigenvalues -- 1.14063 1.23814 1.26848 1.44649 1.47549 Alpha virt. eigenvalues -- 1.51486 1.60043 1.61617 1.65926 1.70014 Alpha virt. eigenvalues -- 1.86065 1.89414 1.92919 1.95325 1.98271 Alpha virt. eigenvalues -- 2.01003 2.04991 2.06288 2.09854 2.14635 Alpha virt. eigenvalues -- 2.28752 2.29957 2.34372 2.40963 2.41474 Alpha virt. eigenvalues -- 2.42596 2.49630 2.55052 2.58128 2.59542 Alpha virt. eigenvalues -- 2.78815 2.84979 2.87837 2.94783 2.98671 Alpha virt. eigenvalues -- 3.02435 3.12873 3.13286 3.19433 3.22695 Alpha virt. eigenvalues -- 3.26487 3.27104 3.27868 3.29072 3.35372 Alpha virt. eigenvalues -- 3.41029 3.49905 3.87545 3.92267 3.99609 Alpha virt. eigenvalues -- 4.00824 4.18185 4.48509 23.45722 23.71556 Alpha virt. eigenvalues -- 23.76727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129940 0.309779 -0.088412 0.016515 -0.033703 0.000002 2 C 0.309779 4.736683 0.309779 -0.028084 0.009591 -0.035948 3 C -0.088412 0.309779 5.129940 0.391007 0.367211 0.395492 4 H 0.016515 -0.028084 0.391007 0.448553 -0.011488 -0.015250 5 H -0.033703 0.009591 0.367211 -0.011488 0.431122 -0.015164 6 H 0.000002 -0.035948 0.395492 -0.015250 -0.015164 0.449460 7 H -0.028776 0.388273 -0.028776 -0.004804 0.001760 0.003364 8 H 0.391007 -0.028084 0.016515 -0.000152 0.000068 -0.000168 9 H 0.395492 -0.035948 0.000002 -0.000168 0.001281 0.001278 10 H 0.367211 0.009591 -0.033703 0.000068 -0.003018 0.001281 7 8 9 10 1 C -0.028776 0.391007 0.395492 0.367211 2 C 0.388273 -0.028084 -0.035948 0.009591 3 C -0.028776 0.016515 0.000002 -0.033703 4 H -0.004804 -0.000152 -0.000168 0.000068 5 H 0.001760 0.000068 0.001281 -0.003018 6 H 0.003364 -0.000168 0.001278 0.001281 7 H 0.458497 -0.004804 0.003364 0.001760 8 H -0.004804 0.448553 -0.015250 -0.011488 9 H 0.003364 -0.015250 0.449460 -0.015164 10 H 0.001760 -0.011488 -0.015164 0.431122 Mulliken charges: 1 1 C -0.459055 2 C 0.364369 3 C -0.459055 4 H 0.203804 5 H 0.252341 6 H 0.215653 7 H 0.210144 8 H 0.203804 9 H 0.215653 10 H 0.252341 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212744 2 C 0.574513 3 C 0.212744 Electronic spatial extent (au): = 198.6273 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4937 Y= 0.2634 Z= -0.0000 Tot= 0.5596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7717 YY= -14.4190 ZZ= -10.5512 XY= -0.1981 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8577 YY= -0.5051 ZZ= 3.3628 XY= -0.1981 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3899 YYY= 2.2251 ZZZ= 0.0000 XYY= -0.8537 XXY= -2.0934 XXZ= 0.0000 XZZ= 0.3892 YZZ= -0.5328 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.7913 YYYY= -40.4826 ZZZZ= -147.2063 XXXY= -1.8935 XXXZ= 0.0000 YYYX= 1.8226 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1774 XXZZ= -31.3325 YYZZ= -32.8171 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.5304 N-N= 7.631220103261D+01 E-N=-4.196306516190D+02 KE= 1.175047385646D+02 Symmetry A' KE= 7.576638120811D+01 Symmetry A" KE= 4.173835735654D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011449340 -0.000688943 -0.002584918 2 6 -0.008418909 -0.004975565 0.004423563 3 6 0.008623934 -0.000688943 -0.007962220 4 1 0.000916958 0.000433018 -0.001115079 5 1 -0.004938294 0.007209342 0.003080585 6 1 -0.009264852 -0.004878180 0.004831587 7 1 0.014766573 0.000825090 -0.007758828 8 1 0.001438471 0.000433018 -0.000122538 9 1 -0.009234825 -0.004878180 0.004888734 10 1 -0.005338395 0.007209342 0.002319115 ------------------------------------------------------------------- Cartesian Forces: Max 0.014766573 RMS 0.006090497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016687626 RMS 0.004661337 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01463 0.01463 0.01476 0.06672 0.06672 Eigenvalues --- 0.08481 0.08481 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22012 Eigenvalues --- 0.30564 0.30564 0.31623 0.32216 0.32216 Eigenvalues --- 0.34959 0.34959 0.38599 0.38599 RFO step: Lambda=-3.10700904D-03 EMin= 1.46292671D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03563205 RMS(Int)= 0.00075571 Iteration 2 RMS(Cart)= 0.00092892 RMS(Int)= 0.00013526 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013526 ClnCor: largest displacement from symmetrization is 4.08D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73502 -0.00450 0.00000 -0.01157 -0.01157 2.72345 R2 2.05742 -0.00117 0.00000 -0.00333 -0.00333 2.05409 R3 2.10450 -0.01141 0.00000 -0.03507 -0.03507 2.06942 R4 2.13552 -0.00877 0.00000 -0.02841 -0.02841 2.10711 R5 2.73502 -0.00450 0.00000 -0.01157 -0.01157 2.72345 R6 2.11539 -0.01669 0.00000 -0.05226 -0.05226 2.06314 R7 2.05742 -0.00117 0.00000 -0.00333 -0.00333 2.05409 R8 2.13552 -0.00877 0.00000 -0.02841 -0.02841 2.10711 R9 2.10450 -0.01141 0.00000 -0.03507 -0.03507 2.06942 A1 1.99841 0.00047 0.00000 -0.00100 -0.00102 1.99738 A2 1.98078 -0.00055 0.00000 -0.00278 -0.00281 1.97797 A3 1.80593 -0.00011 0.00000 0.00230 0.00229 1.80822 A4 1.99159 -0.00074 0.00000 -0.00854 -0.00858 1.98301 A5 1.87907 -0.00096 0.00000 -0.00870 -0.00870 1.87037 A6 1.77996 0.00213 0.00000 0.02249 0.02247 1.80243 A7 2.17402 0.00312 0.00000 0.01500 0.01453 2.18855 A8 2.05246 -0.00151 0.00000 -0.00508 -0.00554 2.04692 A9 2.05246 -0.00151 0.00000 -0.00508 -0.00554 2.04692 A10 1.99841 0.00047 0.00000 -0.00100 -0.00102 1.99738 A11 1.80593 -0.00011 0.00000 0.00230 0.00229 1.80822 A12 1.98078 -0.00055 0.00000 -0.00278 -0.00281 1.97797 A13 1.87907 -0.00096 0.00000 -0.00870 -0.00870 1.87037 A14 1.99159 -0.00074 0.00000 -0.00854 -0.00858 1.98301 A15 1.77996 0.00213 0.00000 0.02249 0.02247 1.80243 D1 -2.97255 0.00130 0.00000 0.07111 0.07110 -2.90145 D2 0.27047 0.00026 0.00000 0.01366 0.01364 0.28411 D3 -0.64367 0.00010 0.00000 0.05434 0.05435 -0.58932 D4 2.59935 -0.00094 0.00000 -0.00311 -0.00311 2.59624 D5 1.27078 0.00229 0.00000 0.08066 0.08067 1.35144 D6 -1.76939 0.00125 0.00000 0.02320 0.02321 -1.74618 D7 2.97255 -0.00130 0.00000 -0.07111 -0.07110 2.90145 D8 -1.27078 -0.00229 0.00000 -0.08066 -0.08067 -1.35144 D9 0.64367 -0.00010 0.00000 -0.05434 -0.05435 0.58932 D10 -0.27047 -0.00026 0.00000 -0.01366 -0.01364 -0.28411 D11 1.76939 -0.00125 0.00000 -0.02320 -0.02321 1.74618 D12 -2.59935 0.00094 0.00000 0.00311 0.00311 -2.59624 Item Value Threshold Converged? Maximum Force 0.016688 0.000450 NO RMS Force 0.004661 0.000300 NO Maximum Displacement 0.090674 0.001800 NO RMS Displacement 0.035709 0.001200 NO Predicted change in Energy=-1.615281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004186 -0.001305 -0.001543 2 6 0 0.015405 -0.034719 1.439216 3 6 0 1.195521 -0.001305 2.265800 4 1 0 1.003226 0.201009 3.316331 5 1 0 1.592551 -1.041068 2.198242 6 1 0 2.004000 0.604472 1.843167 7 1 0 -0.947188 -0.132457 1.944993 8 1 0 -0.970026 0.201009 -0.439154 9 1 0 0.810881 0.604472 -0.427574 10 1 0 0.285057 -1.041068 -0.290176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441190 0.000000 3 C 2.561273 1.441190 0.000000 4 H 3.470922 2.134225 1.086979 0.000000 5 H 2.905695 2.018972 1.115035 1.772056 0.000000 6 H 2.787324 2.127499 1.095091 1.826074 1.732966 7 H 2.170557 1.091764 2.170557 2.407464 2.709241 8 H 1.086979 2.134225 3.470922 4.242333 3.881419 9 H 1.095091 2.127499 2.787324 3.770491 3.195891 10 H 1.115035 2.018972 2.905695 3.881419 2.811008 6 7 8 9 10 6 H 0.000000 7 H 3.043509 0.000000 8 H 3.770491 2.407464 0.000000 9 H 2.565111 3.043509 1.826074 0.000000 10 H 3.195891 2.709241 1.772056 1.732966 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022789 -0.178831 1.280637 2 6 0 -0.022789 0.482228 0.000000 3 6 0 -0.022789 -0.178831 -1.280637 4 1 0 -0.258148 0.468965 -2.121166 5 1 0 1.034998 -0.508677 -1.405504 6 1 0 -0.581680 -1.120565 -1.282556 7 1 0 0.019861 1.573159 0.000000 8 1 0 -0.258148 0.468965 2.121166 9 1 0 -0.581680 -1.120565 1.282556 10 1 0 1.034998 -0.508677 1.405504 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3461115 8.6068813 7.7437759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.8122460282 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.25D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999767 -0.000000 -0.000000 -0.021591 Ang= -2.47 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.243618707 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004488463 0.000764692 0.000145655 2 6 -0.001215390 0.002873927 0.000638605 3 6 0.002426363 0.000764692 -0.003778925 4 1 -0.000368056 0.000026833 0.000659549 5 1 -0.001180328 -0.000446291 0.001987867 6 1 -0.000584381 -0.000168987 0.000337867 7 1 0.000101660 -0.003226420 -0.000053415 8 1 -0.000751944 0.000026833 -0.000071065 9 1 -0.000609757 -0.000168987 0.000289571 10 1 -0.002306630 -0.000446291 -0.000155708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488463 RMS 0.001583990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903661 RMS 0.000733215 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-1.62D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9401D-01 Trust test= 1.10D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01463 0.01616 0.06719 0.06739 Eigenvalues --- 0.07809 0.08458 0.15989 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.22132 Eigenvalues --- 0.30564 0.30743 0.31880 0.32216 0.33349 Eigenvalues --- 0.34959 0.35769 0.38599 0.38712 RFO step: Lambda=-6.46170138D-04 EMin= 1.20225663D-02 Quartic linear search produced a step of 0.13952. Iteration 1 RMS(Cart)= 0.02952914 RMS(Int)= 0.00058298 Iteration 2 RMS(Cart)= 0.00054137 RMS(Int)= 0.00007474 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007474 ClnCor: largest displacement from symmetrization is 8.66D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72345 -0.00021 -0.00161 -0.00129 -0.00290 2.72056 R2 2.05409 0.00071 -0.00046 0.00210 0.00164 2.05573 R3 2.06942 -0.00066 -0.00489 -0.00431 -0.00920 2.06022 R4 2.10711 -0.00012 -0.00396 -0.00208 -0.00605 2.10106 R5 2.72345 -0.00021 -0.00161 -0.00129 -0.00290 2.72056 R6 2.06314 0.00017 -0.00729 -0.00236 -0.00965 2.05348 R7 2.05409 0.00071 -0.00046 0.00210 0.00164 2.05573 R8 2.10711 -0.00012 -0.00396 -0.00208 -0.00605 2.10106 R9 2.06942 -0.00066 -0.00489 -0.00431 -0.00920 2.06022 A1 1.99738 -0.00078 -0.00014 -0.00822 -0.00838 1.98900 A2 1.97797 0.00037 -0.00039 0.00461 0.00418 1.98215 A3 1.80822 0.00038 0.00032 0.00315 0.00341 1.81163 A4 1.98301 0.00014 -0.00120 -0.00002 -0.00123 1.98178 A5 1.87037 -0.00094 -0.00121 -0.01270 -0.01395 1.85641 A6 1.80243 0.00094 0.00314 0.01477 0.01783 1.82027 A7 2.18855 -0.00028 0.00203 -0.00104 0.00074 2.18930 A8 2.04692 0.00013 -0.00077 -0.00027 -0.00128 2.04564 A9 2.04692 0.00013 -0.00077 -0.00027 -0.00128 2.04564 A10 1.99738 -0.00078 -0.00014 -0.00822 -0.00838 1.98900 A11 1.80822 0.00038 0.00032 0.00315 0.00341 1.81163 A12 1.97797 0.00037 -0.00039 0.00461 0.00418 1.98215 A13 1.87037 -0.00094 -0.00121 -0.01270 -0.01395 1.85641 A14 1.98301 0.00014 -0.00120 -0.00002 -0.00123 1.98178 A15 1.80243 0.00094 0.00314 0.01477 0.01783 1.82027 D1 -2.90145 0.00003 0.00992 0.02449 0.03442 -2.86703 D2 0.28411 0.00062 0.00190 0.06865 0.07057 0.35467 D3 -0.58932 -0.00016 0.00758 0.02089 0.02845 -0.56087 D4 2.59624 0.00043 -0.00043 0.06505 0.06459 2.66083 D5 1.35144 0.00131 0.01125 0.04188 0.05315 1.40460 D6 -1.74618 0.00190 0.00324 0.08605 0.08929 -1.65689 D7 2.90145 -0.00003 -0.00992 -0.02449 -0.03442 2.86703 D8 -1.35144 -0.00131 -0.01125 -0.04188 -0.05315 -1.40460 D9 0.58932 0.00016 -0.00758 -0.02089 -0.02845 0.56087 D10 -0.28411 -0.00062 -0.00190 -0.06865 -0.07057 -0.35467 D11 1.74618 -0.00190 -0.00324 -0.08605 -0.08929 1.65689 D12 -2.59624 -0.00043 0.00043 -0.06505 -0.06459 -2.66083 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.109519 0.001800 NO RMS Displacement 0.029617 0.001200 NO Predicted change in Energy=-3.735128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009686 0.004608 -0.003169 2 6 0 0.022016 -0.039993 1.435743 3 6 0 1.199980 0.004608 2.262194 4 1 0 0.998236 0.229727 3.307195 5 1 0 1.582811 -1.038880 2.234794 6 1 0 2.008683 0.599268 1.836800 7 1 0 -0.930675 -0.190412 1.936317 8 1 0 -0.965333 0.229727 -0.429862 9 1 0 0.818780 0.599268 -0.427818 10 1 0 0.249430 -1.038880 -0.302891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439656 0.000000 3 C 2.559037 1.439656 0.000000 4 H 3.462141 2.127930 1.087845 0.000000 5 H 2.927810 2.018004 1.111835 1.761005 0.000000 6 H 2.781204 2.125169 1.090220 1.821984 1.738762 7 H 2.164236 1.086656 2.164236 2.403439 2.669568 8 H 1.087845 2.127930 3.462141 4.221516 3.899076 9 H 1.090220 2.125169 2.781204 3.757538 3.218194 10 H 1.111835 2.018004 2.927810 3.899076 2.866661 6 7 8 9 10 6 H 0.000000 7 H 3.045213 0.000000 8 H 3.757538 2.403439 0.000000 9 H 2.558195 3.045213 1.821984 0.000000 10 H 3.218194 2.669568 1.761005 1.738762 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024198 -0.181382 1.279518 2 6 0 -0.024198 0.478498 -0.000000 3 6 0 -0.024198 -0.181382 -1.279518 4 1 0 -0.293726 0.466540 -2.110758 5 1 0 1.040671 -0.461692 -1.433331 6 1 0 -0.555737 -1.133247 -1.279098 7 1 0 0.053139 1.562398 -0.000000 8 1 0 -0.293726 0.466540 2.110758 9 1 0 -0.555737 -1.133247 1.279098 10 1 0 1.040671 -0.461692 1.433331 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6181456 8.6081936 7.7565136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.9178286531 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.22D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.000000 -0.000000 -0.007528 Ang= -0.86 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.244204139 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001537676 0.003731080 0.000601107 2 6 0.001669908 -0.002073681 -0.000877423 3 6 0.000377308 0.003731080 -0.001607301 4 1 -0.000234327 0.000001857 0.000982991 5 1 -0.000887866 -0.002245036 0.001243408 6 1 0.001528737 0.000701724 -0.000629590 7 1 -0.002907080 -0.002305568 0.001527473 8 1 -0.000942437 0.000001857 -0.000364682 9 1 0.001385729 0.000701724 -0.000901763 10 1 -0.001527647 -0.002245036 0.000025780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731080 RMS 0.001638039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571440 RMS 0.001100170 Search for a local minimum. Step number 3 out of a maximum of 46 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= -5.85D-04 DEPred=-3.74D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3977D-01 Trust test= 1.57D+00 RLast= 2.13D-01 DXMaxT set to 6.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01463 0.02089 0.06782 0.06923 Eigenvalues --- 0.07292 0.08442 0.15963 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.16918 0.22144 Eigenvalues --- 0.30564 0.30847 0.31883 0.32216 0.34706 Eigenvalues --- 0.34959 0.38166 0.38599 0.58841 RFO step: Lambda=-1.55347047D-03 EMin= 2.36660702D-03 Quartic linear search produced a step of 1.89262. Iteration 1 RMS(Cart)= 0.10392329 RMS(Int)= 0.02418446 Iteration 2 RMS(Cart)= 0.02542385 RMS(Int)= 0.00065010 Iteration 3 RMS(Cart)= 0.00044087 RMS(Int)= 0.00044434 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00044434 ClnCor: largest displacement from symmetrization is 2.13D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72056 0.00070 -0.00549 -0.00153 -0.00701 2.71354 R2 2.05573 0.00099 0.00310 0.00526 0.00836 2.06409 R3 2.06022 0.00176 -0.01742 -0.00483 -0.02225 2.03797 R4 2.10106 0.00177 -0.01145 -0.00056 -0.01200 2.08906 R5 2.72056 0.00070 -0.00549 -0.00153 -0.00701 2.71354 R6 2.05348 0.00357 -0.01827 0.00075 -0.01752 2.03596 R7 2.05573 0.00099 0.00310 0.00526 0.00836 2.06409 R8 2.10106 0.00177 -0.01145 -0.00056 -0.01200 2.08906 R9 2.06022 0.00176 -0.01742 -0.00483 -0.02225 2.03797 A1 1.98900 -0.00028 -0.01586 -0.00827 -0.02447 1.96454 A2 1.98215 0.00081 0.00791 0.01647 0.02410 2.00625 A3 1.81163 -0.00096 0.00646 -0.01506 -0.00948 1.80214 A4 1.98178 0.00002 -0.00233 0.00130 -0.00097 1.98081 A5 1.85641 -0.00056 -0.02641 -0.02768 -0.05513 1.80128 A6 1.82027 0.00086 0.03375 0.03172 0.06471 1.88498 A7 2.18930 -0.00022 0.00141 0.00444 0.00548 2.19477 A8 2.04564 0.00012 -0.00243 -0.00055 -0.00335 2.04228 A9 2.04564 0.00012 -0.00243 -0.00055 -0.00335 2.04228 A10 1.98900 -0.00028 -0.01586 -0.00827 -0.02447 1.96454 A11 1.81163 -0.00096 0.00646 -0.01506 -0.00948 1.80214 A12 1.98215 0.00081 0.00791 0.01647 0.02410 2.00625 A13 1.85641 -0.00056 -0.02641 -0.02768 -0.05513 1.80128 A14 1.98178 0.00002 -0.00233 0.00130 -0.00097 1.98081 A15 1.82027 0.00086 0.03375 0.03172 0.06471 1.88498 D1 -2.86703 0.00018 0.06515 0.12671 0.19234 -2.67469 D2 0.35467 -0.00009 0.13355 0.07553 0.20955 0.56423 D3 -0.56087 0.00074 0.05385 0.13680 0.19032 -0.37055 D4 2.66083 0.00047 0.12225 0.08562 0.20753 2.86836 D5 1.40460 0.00157 0.10060 0.17292 0.27339 1.67798 D6 -1.65689 0.00130 0.16900 0.12174 0.29060 -1.36629 D7 2.86703 -0.00018 -0.06515 -0.12671 -0.19234 2.67469 D8 -1.40460 -0.00157 -0.10060 -0.17292 -0.27339 -1.67798 D9 0.56087 -0.00074 -0.05385 -0.13680 -0.19032 0.37055 D10 -0.35467 0.00009 -0.13355 -0.07553 -0.20955 -0.56423 D11 1.65689 -0.00130 -0.16900 -0.12174 -0.29060 1.36629 D12 -2.66083 -0.00047 -0.12225 -0.08562 -0.20753 -2.86836 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.413290 0.001800 NO RMS Displacement 0.122771 0.001200 NO Predicted change in Energy=-1.348419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027648 0.027074 -0.010912 2 6 0 0.054200 -0.103557 1.418832 3 6 0 1.216546 0.027074 2.251794 4 1 0 0.971167 0.350142 3.265929 5 1 0 1.546240 -1.018652 2.392695 6 1 0 2.032612 0.577292 1.810955 7 1 0 -0.860381 -0.409116 1.899382 8 1 0 -0.946706 0.350142 -0.384160 9 1 0 0.853639 0.577292 -0.432862 10 1 0 0.098650 -1.018652 -0.362352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435945 0.000000 3 C 2.556035 1.435945 0.000000 4 H 3.425242 2.111501 1.092269 0.000000 5 H 3.029355 2.002996 1.105485 1.722452 0.000000 6 H 2.764384 2.128716 1.078445 1.815272 1.766924 7 H 2.151298 1.077382 2.151298 2.408005 2.531150 8 H 1.092269 2.111501 3.425242 4.123273 3.974833 9 H 1.078445 2.128716 2.764384 3.707622 3.318209 10 H 1.105485 2.002996 3.029355 3.974833 3.112202 6 7 8 9 10 6 H 0.000000 7 H 3.057815 0.000000 8 H 3.707622 2.408005 0.000000 9 H 2.534698 3.057815 1.815272 0.000000 10 H 3.318209 2.531150 1.722452 1.766924 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024669 -0.192556 1.278017 2 6 0 -0.024669 0.462126 -0.000000 3 6 0 -0.024669 -0.192556 -1.278017 4 1 0 -0.478704 0.418054 -2.061637 5 1 0 1.045188 -0.205667 -1.556101 6 1 0 -0.378761 -1.211157 -1.267349 7 1 0 0.068596 1.535464 -0.000000 8 1 0 -0.478704 0.418054 2.061637 9 1 0 -0.378761 -1.211157 1.267349 10 1 0 1.045188 -0.205667 1.556101 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4474473 8.5867678 7.7621118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 77.1176564042 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998322 -0.000000 0.000000 -0.057911 Ang= -6.64 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.245843520 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004009583 0.004917122 0.003882907 2 6 0.007466671 -0.000394396 -0.003923227 3 6 -0.005472256 0.004917122 0.001099154 4 1 -0.000468830 0.000370946 0.001561169 5 1 0.001185291 -0.005872433 0.001287516 6 1 0.005669638 0.002658064 -0.003027952 7 1 -0.008141400 -0.003753002 0.004277751 8 1 -0.001551607 0.000370946 -0.000499567 9 1 0.005709943 0.002658064 -0.002951243 10 1 -0.000387865 -0.005872433 -0.001706509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141400 RMS 0.003907562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009883637 RMS 0.002803297 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.35D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 1.0760D+00 2.4329D+00 Trust test= 1.22D+00 RLast= 8.11D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01463 0.02090 0.06770 0.07043 Eigenvalues --- 0.07245 0.08491 0.15946 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.17142 0.22215 Eigenvalues --- 0.30564 0.30908 0.31911 0.32216 0.34710 Eigenvalues --- 0.34959 0.38428 0.38599 0.66585 RFO step: Lambda=-8.28770674D-04 EMin= 1.53905757D-03 Quartic linear search produced a step of 0.43088. Iteration 1 RMS(Cart)= 0.08634936 RMS(Int)= 0.00395633 Iteration 2 RMS(Cart)= 0.00475619 RMS(Int)= 0.00031811 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00031804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031804 ClnCor: largest displacement from symmetrization is 2.86D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71354 0.00146 -0.00302 -0.00069 -0.00372 2.70983 R2 2.06409 0.00166 0.00360 0.00521 0.00882 2.07291 R3 2.03797 0.00688 -0.00959 0.01054 0.00096 2.03892 R4 2.08906 0.00607 -0.00517 0.01219 0.00702 2.09608 R5 2.71354 0.00146 -0.00302 -0.00069 -0.00372 2.70983 R6 2.03596 0.00988 -0.00755 0.01640 0.00885 2.04481 R7 2.06409 0.00166 0.00360 0.00521 0.00882 2.07291 R8 2.08906 0.00607 -0.00517 0.01219 0.00702 2.09608 R9 2.03797 0.00688 -0.00959 0.01054 0.00096 2.03892 A1 1.96454 -0.00011 -0.01054 -0.00645 -0.01720 1.94734 A2 2.00625 0.00053 0.01038 0.00384 0.01400 2.02025 A3 1.80214 -0.00059 -0.00409 0.00246 -0.00228 1.79986 A4 1.98081 0.00023 -0.00042 0.00128 0.00092 1.98173 A5 1.80128 -0.00024 -0.02376 -0.01327 -0.03777 1.76351 A6 1.88498 -0.00001 0.02788 0.01150 0.03878 1.92376 A7 2.19477 0.00025 0.00236 0.00504 0.00738 2.20215 A8 2.04228 -0.00011 -0.00144 -0.00253 -0.00400 2.03828 A9 2.04228 -0.00011 -0.00144 -0.00253 -0.00400 2.03828 A10 1.96454 -0.00011 -0.01054 -0.00645 -0.01720 1.94734 A11 1.80214 -0.00059 -0.00409 0.00246 -0.00228 1.79986 A12 2.00625 0.00053 0.01038 0.00384 0.01400 2.02025 A13 1.80128 -0.00024 -0.02376 -0.01327 -0.03777 1.76351 A14 1.98081 0.00023 -0.00042 0.00128 0.00092 1.98173 A15 1.88498 -0.00001 0.02788 0.01150 0.03878 1.92376 D1 -2.67469 0.00029 0.08287 0.05332 0.13654 -2.53815 D2 0.56423 -0.00017 0.09029 0.05384 0.14447 0.70870 D3 -0.37055 0.00105 0.08200 0.05252 0.13427 -0.23629 D4 2.86836 0.00059 0.08942 0.05303 0.14219 3.01056 D5 1.67798 0.00093 0.11780 0.07000 0.18772 1.86570 D6 -1.36629 0.00047 0.12521 0.07052 0.19565 -1.17064 D7 2.67469 -0.00029 -0.08287 -0.05332 -0.13654 2.53815 D8 -1.67798 -0.00093 -0.11780 -0.07000 -0.18772 -1.86570 D9 0.37055 -0.00105 -0.08200 -0.05252 -0.13427 0.23629 D10 -0.56423 0.00017 -0.09029 -0.05384 -0.14447 -0.70870 D11 1.36629 -0.00047 -0.12521 -0.07052 -0.19565 1.17064 D12 -2.86836 -0.00059 -0.08942 -0.05303 -0.14219 -3.01056 Item Value Threshold Converged? Maximum Force 0.009884 0.000450 NO RMS Force 0.002803 0.000300 NO Maximum Displacement 0.280201 0.001800 NO RMS Displacement 0.086795 0.001200 NO Predicted change in Energy=-8.039968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037039 0.039192 -0.016583 2 6 0 0.081775 -0.148587 1.404343 3 6 0 1.226544 0.039192 2.247278 4 1 0 0.942477 0.429464 3.232296 5 1 0 1.521182 -0.998214 2.506701 6 1 0 2.057490 0.562068 1.799771 7 1 0 -0.805121 -0.557392 1.870347 8 1 0 -0.935285 0.429464 -0.341454 9 1 0 0.876963 0.562068 -0.447005 10 1 0 -0.009450 -0.998214 -0.406392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433979 0.000000 3 C 2.557340 1.433979 0.000000 4 H 3.395194 2.101514 1.096935 0.000000 5 H 3.105777 2.002236 1.109199 1.702836 0.000000 6 H 2.766725 2.136549 1.078950 1.820155 1.794953 7 H 2.150733 1.082066 2.150733 2.425466 2.451725 8 H 1.096935 2.101514 3.395194 4.037038 4.022993 9 H 1.078950 2.136549 2.766725 3.682272 3.402040 10 H 1.109199 2.002236 3.105777 4.022993 3.290736 6 7 8 9 10 6 H 0.000000 7 H 3.074527 0.000000 8 H 3.682272 2.425466 0.000000 9 H 2.538040 3.074527 1.820155 0.000000 10 H 3.402040 2.451725 1.702836 1.794953 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022237 -0.199048 1.278670 2 6 0 -0.022237 0.450027 -0.000000 3 6 0 -0.022237 -0.199048 -1.278670 4 1 0 -0.601118 0.367333 -2.018519 5 1 0 1.011355 -0.033090 -1.645368 6 1 0 -0.249729 -1.253698 -1.269020 7 1 0 0.079244 1.527323 -0.000000 8 1 0 -0.601118 0.367333 2.018519 9 1 0 -0.249729 -1.253698 1.269020 10 1 0 1.011355 -0.033090 1.645368 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7378310 8.5536887 7.7350706 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 77.0477969155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.09D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999196 0.000000 0.000000 -0.040089 Ang= -4.60 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.246670872 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004217385 0.000764622 0.003219675 2 6 0.005439321 -0.000069353 -0.002857992 3 6 -0.005043963 0.000764622 0.001646533 4 1 -0.000427401 0.001018849 0.000809216 5 1 0.001851399 -0.002890152 0.000811727 6 1 0.004354698 0.002021205 -0.002074238 7 1 -0.005608225 -0.001759696 0.002946740 8 1 -0.000908863 0.001018849 -0.000107101 9 1 0.004178583 0.002021205 -0.002409420 10 1 0.000381835 -0.002890152 -0.001985140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005608225 RMS 0.002719057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006530562 RMS 0.001938685 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.27D-04 DEPred=-8.04D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 1.8096D+00 1.6699D+00 Trust test= 1.03D+00 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01463 0.02173 0.06732 0.06958 Eigenvalues --- 0.07771 0.08519 0.15938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16074 0.17156 0.22101 Eigenvalues --- 0.30564 0.30984 0.31965 0.32216 0.34639 Eigenvalues --- 0.34959 0.36774 0.38599 0.41820 RFO step: Lambda=-5.20242064D-04 EMin= 2.37766755D-03 Quartic linear search produced a step of 0.26340. Iteration 1 RMS(Cart)= 0.03631758 RMS(Int)= 0.00079145 Iteration 2 RMS(Cart)= 0.00088989 RMS(Int)= 0.00008804 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008804 ClnCor: largest displacement from symmetrization is 1.76D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70983 0.00141 -0.00098 0.00252 0.00154 2.71136 R2 2.07291 0.00120 0.00232 0.00344 0.00577 2.07867 R3 2.03892 0.00519 0.00025 0.01384 0.01410 2.05302 R4 2.09608 0.00338 0.00185 0.00852 0.01037 2.10645 R5 2.70983 0.00141 -0.00098 0.00252 0.00154 2.71136 R6 2.04481 0.00653 0.00233 0.01632 0.01865 2.06346 R7 2.07291 0.00120 0.00232 0.00344 0.00577 2.07867 R8 2.09608 0.00338 0.00185 0.00852 0.01037 2.10645 R9 2.03892 0.00519 0.00025 0.01384 0.01410 2.05302 A1 1.94734 -0.00039 -0.00453 -0.00546 -0.01003 1.93732 A2 2.02025 0.00012 0.00369 -0.00299 0.00059 2.02083 A3 1.79986 0.00126 -0.00060 0.01777 0.01706 1.81692 A4 1.98173 -0.00008 0.00024 -0.00415 -0.00395 1.97778 A5 1.76351 0.00014 -0.00995 0.00424 -0.00575 1.75776 A6 1.92376 -0.00096 0.01021 -0.00624 0.00380 1.92756 A7 2.20215 0.00041 0.00194 0.00382 0.00555 2.20769 A8 2.03828 -0.00017 -0.00105 -0.00013 -0.00140 2.03688 A9 2.03828 -0.00017 -0.00105 -0.00013 -0.00140 2.03688 A10 1.94734 -0.00039 -0.00453 -0.00546 -0.01003 1.93732 A11 1.79986 0.00126 -0.00060 0.01777 0.01706 1.81692 A12 2.02025 0.00012 0.00369 -0.00299 0.00059 2.02083 A13 1.76351 0.00014 -0.00995 0.00424 -0.00575 1.75776 A14 1.98173 -0.00008 0.00024 -0.00415 -0.00395 1.97778 A15 1.92376 -0.00096 0.01021 -0.00624 0.00380 1.92756 D1 -2.53815 0.00094 0.03597 0.03553 0.07150 -2.46665 D2 0.70870 0.00010 0.03805 -0.00627 0.03178 0.74048 D3 -0.23629 0.00055 0.03537 0.02107 0.05638 -0.17991 D4 3.01056 -0.00028 0.03745 -0.02073 0.01667 3.02722 D5 1.86570 0.00031 0.04945 0.02404 0.07354 1.93924 D6 -1.17064 -0.00053 0.05153 -0.01776 0.03382 -1.13682 D7 2.53815 -0.00094 -0.03597 -0.03553 -0.07150 2.46665 D8 -1.86570 -0.00031 -0.04945 -0.02404 -0.07354 -1.93924 D9 0.23629 -0.00055 -0.03537 -0.02107 -0.05638 0.17991 D10 -0.70870 -0.00010 -0.03805 0.00627 -0.03178 -0.74048 D11 1.17064 0.00053 -0.05153 0.01776 -0.03382 1.13682 D12 -3.01056 0.00028 -0.03745 0.02073 -0.01667 -3.02722 Item Value Threshold Converged? Maximum Force 0.006531 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.104004 0.001800 NO RMS Displacement 0.036353 0.001200 NO Predicted change in Energy=-3.176627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037732 0.036665 -0.019795 2 6 0 0.094239 -0.177520 1.397794 3 6 0 1.229582 0.036665 2.248529 4 1 0 0.923110 0.463469 3.214906 5 1 0 1.531711 -0.989564 2.561738 6 1 0 2.068369 0.557342 1.795078 7 1 0 -0.797377 -0.599265 1.866278 8 1 0 -0.931951 0.463469 -0.315640 9 1 0 0.886999 0.557342 -0.453301 10 1 0 -0.048800 -0.989564 -0.446286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434792 0.000000 3 C 2.562383 1.434792 0.000000 4 H 3.380732 2.097568 1.099987 0.000000 5 H 3.154272 2.020026 1.114687 1.705382 0.000000 6 H 2.772788 2.143605 1.086409 1.826565 1.807950 7 H 2.158492 1.091937 2.158492 2.430695 2.461839 8 H 1.099987 2.097568 3.380732 3.988233 4.057122 9 H 1.086409 2.143605 2.772788 3.669586 3.449497 10 H 1.114687 2.020026 3.154272 4.057122 3.397973 6 7 8 9 10 6 H 0.000000 7 H 3.091166 0.000000 8 H 3.669586 2.430695 0.000000 9 H 2.539851 3.091166 1.826565 0.000000 10 H 3.449497 2.461839 1.705382 1.807950 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017901 -0.199792 1.281191 2 6 0 -0.017901 0.446100 -0.000000 3 6 0 -0.017901 -0.199792 -1.281191 4 1 0 -0.659579 0.338685 -1.994117 5 1 0 0.990641 0.025632 -1.698986 6 1 0 -0.192945 -1.271948 -1.269925 7 1 0 0.045982 1.536167 -0.000000 8 1 0 -0.659579 0.338685 1.994117 9 1 0 -0.192945 -1.271948 1.269925 10 1 0 0.990641 0.025632 1.698986 --------------------------------------------------------------------- Rotational constants (GHZ): 41.5694769 8.5057280 7.6923215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.8149009463 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.08D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999817 0.000000 0.000000 -0.019142 Ang= -2.19 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.247027758 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000749652 -0.000934188 0.000084439 2 6 -0.000185157 0.000156283 0.000097287 3 6 -0.000494815 -0.000934188 0.000569443 4 1 -0.000252003 0.000568427 -0.000205308 5 1 0.000604053 0.000679873 -0.000277349 6 1 0.000265376 -0.000346534 0.000032383 7 1 0.000091124 -0.000091439 -0.000047879 8 1 0.000026112 0.000568427 0.000323998 9 1 0.000123881 -0.000346534 -0.000236911 10 1 0.000571080 0.000679873 -0.000340104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934188 RMS 0.000447939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902398 RMS 0.000370592 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.57D-04 DEPred=-3.18D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.8085D+00 5.5509D-01 Trust test= 1.12D+00 RLast= 1.85D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.01463 0.02060 0.06776 0.06855 Eigenvalues --- 0.07356 0.08455 0.15194 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16523 0.22192 Eigenvalues --- 0.30564 0.30943 0.31948 0.32216 0.34622 Eigenvalues --- 0.34959 0.38139 0.38599 0.46656 RFO step: Lambda=-8.17956943D-05 EMin= 2.17034993D-03 Quartic linear search produced a step of 0.23719. Iteration 1 RMS(Cart)= 0.03100810 RMS(Int)= 0.00052830 Iteration 2 RMS(Cart)= 0.00062529 RMS(Int)= 0.00004112 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004112 ClnCor: largest displacement from symmetrization is 1.46D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71136 0.00016 0.00036 -0.00038 -0.00001 2.71135 R2 2.07867 0.00011 0.00137 0.00149 0.00286 2.08153 R3 2.05302 0.00003 0.00334 -0.00196 0.00139 2.05440 R4 2.10645 -0.00054 0.00246 -0.00286 -0.00040 2.10606 R5 2.71136 0.00016 0.00036 -0.00038 -0.00001 2.71135 R6 2.06346 -0.00006 0.00442 -0.00151 0.00291 2.06637 R7 2.07867 0.00011 0.00137 0.00149 0.00286 2.08153 R8 2.10645 -0.00054 0.00246 -0.00286 -0.00040 2.10606 R9 2.05302 0.00003 0.00334 -0.00196 0.00139 2.05440 A1 1.93732 -0.00049 -0.00238 -0.00669 -0.00908 1.92824 A2 2.02083 0.00007 0.00014 0.00176 0.00184 2.02268 A3 1.81692 0.00090 0.00405 0.00664 0.01067 1.82759 A4 1.97778 0.00003 -0.00094 -0.00120 -0.00217 1.97561 A5 1.75776 0.00029 -0.00136 -0.00129 -0.00261 1.75516 A6 1.92756 -0.00072 0.00090 0.00131 0.00215 1.92971 A7 2.20769 -0.00004 0.00132 0.00072 0.00194 2.20963 A8 2.03688 0.00002 -0.00033 -0.00013 -0.00055 2.03633 A9 2.03688 0.00002 -0.00033 -0.00013 -0.00055 2.03633 A10 1.93732 -0.00049 -0.00238 -0.00669 -0.00908 1.92824 A11 1.81692 0.00090 0.00405 0.00664 0.01067 1.82759 A12 2.02083 0.00007 0.00014 0.00176 0.00184 2.02268 A13 1.75776 0.00029 -0.00136 -0.00129 -0.00261 1.75516 A14 1.97778 0.00003 -0.00094 -0.00120 -0.00217 1.97561 A15 1.92756 -0.00072 0.00090 0.00131 0.00215 1.92971 D1 -2.46665 0.00052 0.01696 0.04284 0.05977 -2.40688 D2 0.74048 0.00035 0.00754 0.03403 0.04154 0.78202 D3 -0.17991 0.00015 0.01337 0.03621 0.04957 -0.13034 D4 3.02722 -0.00001 0.00395 0.02741 0.03134 3.05857 D5 1.93924 -0.00006 0.01744 0.04368 0.06116 2.00040 D6 -1.13682 -0.00023 0.00802 0.03487 0.04294 -1.09388 D7 2.46665 -0.00052 -0.01696 -0.04284 -0.05977 2.40688 D8 -1.93924 0.00006 -0.01744 -0.04368 -0.06116 -2.00040 D9 0.17991 -0.00015 -0.01337 -0.03621 -0.04957 0.13034 D10 -0.74048 -0.00035 -0.00754 -0.03403 -0.04154 -0.78202 D11 1.13682 0.00023 -0.00802 -0.03487 -0.04294 1.09388 D12 -3.02722 0.00001 -0.00395 -0.02741 -0.03134 -3.05857 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.079819 0.001800 NO RMS Displacement 0.031022 0.001200 NO Predicted change in Energy=-5.097349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038945 0.035627 -0.021132 2 6 0 0.103868 -0.199688 1.392735 3 6 0 1.231371 0.035627 2.248288 4 1 0 0.906953 0.493150 3.196299 5 1 0 1.533732 -0.976722 2.602950 6 1 0 2.074677 0.548061 1.792082 7 1 0 -0.781591 -0.641504 1.857983 8 1 0 -0.925794 0.493150 -0.291778 9 1 0 0.893045 0.548061 -0.456796 10 1 0 -0.081592 -0.976722 -0.471329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434785 0.000000 3 C 2.563620 1.434785 0.000000 4 H 3.363722 2.092322 1.101499 0.000000 5 H 3.185128 2.028032 1.114477 1.704535 0.000000 6 H 2.773903 2.145389 1.087142 1.827135 1.809722 7 H 2.159365 1.093478 2.159365 2.435099 2.455212 8 H 1.101499 2.092322 3.363722 3.940259 4.072990 9 H 1.087142 2.145389 2.773903 3.653535 3.478145 10 H 1.114477 2.028032 3.185128 4.072990 3.472818 6 7 8 9 10 6 H 0.000000 7 H 3.094782 0.000000 8 H 3.653535 2.435099 0.000000 9 H 2.540415 3.094782 1.827135 0.000000 10 H 3.478145 2.455212 1.704535 1.809722 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014738 -0.200616 1.281810 2 6 0 -0.014738 0.444031 -0.000000 3 6 0 -0.014738 -0.200616 -1.281810 4 1 0 -0.706482 0.310270 -1.970130 5 1 0 0.965242 0.073309 -1.736409 6 1 0 -0.141851 -1.280240 -1.270207 7 1 0 0.031472 1.536532 -0.000000 8 1 0 -0.706482 0.310270 1.970130 9 1 0 -0.141851 -1.280240 1.270207 10 1 0 0.965242 0.073309 1.736409 --------------------------------------------------------------------- Rotational constants (GHZ): 41.5945603 8.4915044 7.6798062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7726299809 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.07D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999882 -0.000000 0.000000 -0.015371 Ang= -1.76 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.247103672 A.U. after 9 cycles NFock= 9 Conv=0.80D-09 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000056378 -0.001985390 -0.000545679 2 6 -0.001030889 0.000909661 0.000541662 3 6 0.000417389 -0.001985390 0.000355992 4 1 -0.000183316 0.000422732 -0.000324922 5 1 0.000319477 0.001143257 -0.000286022 6 1 -0.000473409 -0.000198271 0.000261799 7 1 0.000910923 0.000325682 -0.000478628 8 1 0.000163581 0.000422732 0.000335292 9 1 -0.000484159 -0.000198271 0.000241338 10 1 0.000416782 0.001143257 -0.000100832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985390 RMS 0.000732928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072874 RMS 0.000466541 Search for a local minimum. Step number 7 out of a maximum of 46 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 5 6 7 DE= -7.59D-05 DEPred=-5.10D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.8085D+00 5.1185D-01 Trust test= 1.49D+00 RLast= 1.71D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.01463 0.01923 0.05730 0.06800 Eigenvalues --- 0.07449 0.08422 0.13784 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16531 0.22207 Eigenvalues --- 0.30564 0.30687 0.31938 0.32216 0.34632 Eigenvalues --- 0.34959 0.38348 0.38599 0.58036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-8.94521970D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05206 -1.05206 Iteration 1 RMS(Cart)= 0.03522113 RMS(Int)= 0.00074984 Iteration 2 RMS(Cart)= 0.00080503 RMS(Int)= 0.00007948 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007948 ClnCor: largest displacement from symmetrization is 3.32D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71135 -0.00003 -0.00001 0.00040 0.00039 2.71174 R2 2.08153 -0.00005 0.00301 -0.00007 0.00293 2.08446 R3 2.05440 -0.00057 0.00146 -0.00027 0.00119 2.05559 R4 2.10606 -0.00104 -0.00042 -0.00240 -0.00282 2.10324 R5 2.71135 -0.00003 -0.00001 0.00040 0.00039 2.71174 R6 2.06637 -0.00107 0.00306 -0.00163 0.00143 2.06781 R7 2.08153 -0.00005 0.00301 -0.00007 0.00293 2.08446 R8 2.10606 -0.00104 -0.00042 -0.00240 -0.00282 2.10324 R9 2.05440 -0.00057 0.00146 -0.00027 0.00119 2.05559 A1 1.92824 -0.00049 -0.00955 -0.00385 -0.01344 1.91480 A2 2.02268 -0.00018 0.00194 -0.00257 -0.00077 2.02190 A3 1.82759 0.00101 0.01123 0.00760 0.01879 1.84638 A4 1.97561 0.00000 -0.00229 -0.00270 -0.00511 1.97049 A5 1.75516 0.00018 -0.00274 0.00360 0.00097 1.75613 A6 1.92971 -0.00039 0.00226 -0.00026 0.00187 1.93158 A7 2.20963 -0.00000 0.00204 -0.00015 0.00179 2.21142 A8 2.03633 0.00000 -0.00058 0.00009 -0.00059 2.03574 A9 2.03633 0.00000 -0.00058 0.00009 -0.00059 2.03574 A10 1.92824 -0.00049 -0.00955 -0.00385 -0.01344 1.91480 A11 1.82759 0.00101 0.01123 0.00760 0.01879 1.84638 A12 2.02268 -0.00018 0.00194 -0.00257 -0.00077 2.02190 A13 1.75516 0.00018 -0.00274 0.00360 0.00097 1.75613 A14 1.97561 0.00000 -0.00229 -0.00270 -0.00511 1.97049 A15 1.92971 -0.00039 0.00226 -0.00026 0.00187 1.93158 D1 -2.40688 0.00040 0.06288 0.00505 0.06784 -2.33904 D2 0.78202 0.00041 0.04371 0.00411 0.04772 0.82975 D3 -0.13034 -0.00024 0.05215 -0.00483 0.04732 -0.08302 D4 3.05857 -0.00022 0.03297 -0.00577 0.02720 3.08577 D5 2.00040 -0.00010 0.06435 -0.00114 0.06331 2.06371 D6 -1.09388 -0.00008 0.04517 -0.00208 0.04319 -1.05069 D7 2.40688 -0.00040 -0.06288 -0.00505 -0.06784 2.33904 D8 -2.00040 0.00010 -0.06435 0.00114 -0.06331 -2.06371 D9 0.13034 0.00024 -0.05215 0.00483 -0.04732 0.08302 D10 -0.78202 -0.00041 -0.04371 -0.00411 -0.04772 -0.82975 D11 1.09388 0.00008 -0.04517 0.00208 -0.04319 1.05069 D12 -3.05857 0.00022 -0.03297 0.00577 -0.02720 -3.08577 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.088366 0.001800 NO RMS Displacement 0.035205 0.001200 NO Predicted change in Energy=-4.592276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040083 0.031257 -0.022587 2 6 0 0.113958 -0.224834 1.387433 3 6 0 1.233215 0.031257 2.248177 4 1 0 0.887086 0.526128 3.171225 5 1 0 1.539634 -0.960516 2.649711 6 1 0 2.079143 0.537323 1.788229 7 1 0 -0.765089 -0.684507 1.849313 8 1 0 -0.916415 0.526128 -0.261193 9 1 0 0.898751 0.537323 -0.458288 10 1 0 -0.116752 -0.960516 -0.502718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434990 0.000000 3 C 2.565137 1.434990 0.000000 4 H 3.341069 2.084126 1.103050 0.000000 5 H 3.220783 2.041354 1.112986 1.705258 0.000000 6 H 2.773611 2.145570 1.087773 1.825870 1.810178 7 H 2.159775 1.094237 2.159775 2.437780 2.455314 8 H 1.103050 2.084126 3.341069 3.877384 4.088478 9 H 1.087773 2.145570 2.773611 3.629549 3.509119 10 H 1.112986 2.041354 3.220783 4.088478 3.561099 6 7 8 9 10 6 H 0.000000 7 H 3.096168 0.000000 8 H 3.629549 2.437780 0.000000 9 H 2.537748 3.096168 1.825870 0.000000 10 H 3.509119 2.455314 1.705258 1.810178 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010308 -0.200807 1.282569 2 6 0 -0.010308 0.442788 -0.000000 3 6 0 -0.010308 -0.200807 -1.282569 4 1 0 -0.757074 0.277274 -1.938692 5 1 0 0.933189 0.116315 -1.780550 6 1 0 -0.091486 -1.285460 -1.268874 7 1 0 0.016285 1.536702 -0.000000 8 1 0 -0.757074 0.277274 1.938692 9 1 0 -0.091486 -1.285460 1.268874 10 1 0 0.933189 0.116315 1.780550 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6198957 8.4764733 7.6684737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7364212750 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.07D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.000000 0.000000 -0.015301 Ang= -1.75 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.247169042 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000853373 -0.001887036 -0.000980494 2 6 -0.001460287 0.000732949 0.000767282 3 6 0.001291567 -0.001887036 -0.000146525 4 1 -0.000067236 0.000207462 -0.000207440 5 1 -0.000229859 0.001161309 -0.000252424 6 1 -0.000986253 -0.000094707 0.000427542 7 1 0.001300125 0.000492995 -0.000683127 8 1 0.000132686 0.000207462 0.000173051 9 1 -0.000911588 -0.000094707 0.000569644 10 1 0.000077474 0.001161309 0.000332492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887036 RMS 0.000848527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539900 RMS 0.000493065 Search for a local minimum. Step number 8 out of a maximum of 46 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 5 6 7 8 DE= -6.54D-05 DEPred=-4.59D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.8085D+00 5.4196D-01 Trust test= 1.42D+00 RLast= 1.81D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.01463 0.01975 0.05367 0.06860 Eigenvalues --- 0.07837 0.08364 0.14014 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.16594 0.22229 Eigenvalues --- 0.30491 0.30564 0.31953 0.32216 0.34615 Eigenvalues --- 0.34959 0.38080 0.38599 0.53955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-6.43824782D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47198 0.05189 -0.52387 Iteration 1 RMS(Cart)= 0.03324751 RMS(Int)= 0.00067178 Iteration 2 RMS(Cart)= 0.00070589 RMS(Int)= 0.00012538 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012538 ClnCor: largest displacement from symmetrization is 2.35D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71174 -0.00021 0.00018 -0.00022 -0.00004 2.71170 R2 2.08446 -0.00006 0.00288 -0.00009 0.00279 2.08725 R3 2.05559 -0.00099 0.00129 -0.00212 -0.00083 2.05476 R4 2.10324 -0.00119 -0.00154 -0.00270 -0.00424 2.09900 R5 2.71174 -0.00021 0.00018 -0.00022 -0.00004 2.71170 R6 2.06781 -0.00154 0.00220 -0.00324 -0.00104 2.06677 R7 2.08446 -0.00006 0.00288 -0.00009 0.00279 2.08725 R8 2.10324 -0.00119 -0.00154 -0.00270 -0.00424 2.09900 R9 2.05559 -0.00099 0.00129 -0.00212 -0.00083 2.05476 A1 1.91480 -0.00029 -0.01110 -0.00185 -0.01302 1.90178 A2 2.02190 -0.00021 0.00060 -0.00088 -0.00051 2.02139 A3 1.84638 0.00051 0.01446 0.00143 0.01583 1.86221 A4 1.97049 -0.00006 -0.00355 -0.00199 -0.00575 1.96475 A5 1.75613 0.00004 -0.00091 -0.00012 -0.00086 1.75526 A6 1.93158 0.00010 0.00201 0.00387 0.00567 1.93725 A7 2.21142 -0.00007 0.00186 -0.00052 0.00121 2.21263 A8 2.03574 0.00003 -0.00057 0.00021 -0.00049 2.03525 A9 2.03574 0.00003 -0.00057 0.00021 -0.00049 2.03525 A10 1.91480 -0.00029 -0.01110 -0.00185 -0.01302 1.90178 A11 1.84638 0.00051 0.01446 0.00143 0.01583 1.86221 A12 2.02190 -0.00021 0.00060 -0.00088 -0.00051 2.02139 A13 1.75613 0.00004 -0.00091 -0.00012 -0.00086 1.75526 A14 1.97049 -0.00006 -0.00355 -0.00199 -0.00575 1.96475 A15 1.93158 0.00010 0.00201 0.00387 0.00567 1.93725 D1 -2.33904 0.00016 0.06333 -0.00085 0.06233 -2.27670 D2 0.82975 0.00029 0.04429 0.00382 0.04797 0.87771 D3 -0.08302 -0.00038 0.04830 -0.00611 0.04218 -0.04084 D4 3.08577 -0.00026 0.02926 -0.00144 0.02781 3.11358 D5 2.06371 0.00000 0.06192 -0.00062 0.06145 2.12516 D6 -1.05069 0.00013 0.04288 0.00406 0.04709 -1.00361 D7 2.33904 -0.00016 -0.06333 0.00085 -0.06233 2.27670 D8 -2.06371 -0.00000 -0.06192 0.00062 -0.06145 -2.12516 D9 0.08302 0.00038 -0.04830 0.00611 -0.04218 0.04084 D10 -0.82975 -0.00029 -0.04429 -0.00382 -0.04797 -0.87771 D11 1.05069 -0.00013 -0.04288 -0.00406 -0.04709 1.00361 D12 -3.08577 0.00026 -0.02926 0.00144 -0.02781 -3.11358 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.081338 0.001800 NO RMS Displacement 0.033237 0.001200 NO Predicted change in Energy=-3.162587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041887 0.027067 -0.023951 2 6 0 0.124167 -0.247648 1.382069 3 6 0 1.235362 0.027067 2.247465 4 1 0 0.868885 0.555560 3.145446 5 1 0 1.540662 -0.943631 2.692754 6 1 0 2.082943 0.527527 1.785475 7 1 0 -0.746339 -0.726359 1.839461 8 1 0 -0.905512 0.555560 -0.231580 9 1 0 0.903175 0.527527 -0.459855 10 1 0 -0.151615 -0.943631 -0.527982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434967 0.000000 3 C 2.565874 1.434967 0.000000 4 H 3.317877 2.075872 1.104527 0.000000 5 H 3.251010 2.051523 1.110741 1.704051 0.000000 6 H 2.773155 2.144863 1.087331 1.823251 1.811499 7 H 2.158994 1.093687 2.158994 2.440873 2.450651 8 H 1.104527 2.075872 3.317877 3.814812 4.096715 9 H 1.087331 2.144863 2.773155 3.605574 3.536897 10 H 1.110741 2.051523 3.251010 4.096715 3.638261 6 7 8 9 10 6 H 0.000000 7 H 3.095155 0.000000 8 H 3.605574 2.440873 0.000000 9 H 2.536407 3.095155 1.823251 0.000000 10 H 3.536897 2.450651 1.704051 1.811499 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006075 -0.201037 1.282937 2 6 0 -0.006075 0.441773 -0.000000 3 6 0 -0.006075 -0.201037 -1.282937 4 1 0 -0.801023 0.244021 -1.907406 5 1 0 0.898499 0.156719 -1.819131 6 1 0 -0.046035 -1.287533 -1.268203 7 1 0 0.006464 1.535388 -0.000000 8 1 0 -0.801023 0.244021 1.907406 9 1 0 -0.046035 -1.287533 1.268203 10 1 0 0.898499 0.156719 1.819131 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6863044 8.4690583 7.6636196 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7359147469 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999903 0.000000 -0.000000 -0.013918 Ang= -1.59 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.247207973 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000971379 -0.001611178 -0.000884113 2 6 -0.001271158 0.000567831 0.000667907 3 6 0.001279140 -0.001611178 -0.000298382 4 1 -0.000040613 0.000175329 -0.000100229 5 1 -0.000337469 0.000793330 -0.000175794 6 1 -0.000835437 0.000142646 0.000331716 7 1 0.000968454 0.000431913 -0.000508856 8 1 0.000059499 0.000175329 0.000090305 9 1 -0.000747116 0.000142646 0.000499808 10 1 -0.000046679 0.000793330 0.000377637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611178 RMS 0.000723415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172691 RMS 0.000376203 Search for a local minimum. Step number 9 out of a maximum of 46 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 6 7 8 9 DE= -3.89D-05 DEPred=-3.16D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.8085D+00 5.2388D-01 Trust test= 1.23D+00 RLast= 1.75D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.01463 0.01960 0.04877 0.06900 Eigenvalues --- 0.08067 0.08327 0.14333 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.16565 0.22333 Eigenvalues --- 0.30299 0.30564 0.31954 0.32216 0.34652 Eigenvalues --- 0.34959 0.37779 0.38599 0.49113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.07974776D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.81250 -2.00000 -0.30016 0.48766 Iteration 1 RMS(Cart)= 0.04605197 RMS(Int)= 0.00133747 Iteration 2 RMS(Cart)= 0.00137895 RMS(Int)= 0.00012895 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012895 ClnCor: largest displacement from symmetrization is 4.41D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71170 -0.00019 -0.00014 -0.00009 -0.00023 2.71146 R2 2.08725 0.00002 0.00312 0.00135 0.00446 2.09172 R3 2.05476 -0.00073 -0.00241 0.00044 -0.00197 2.05278 R4 2.09900 -0.00086 -0.00697 -0.00046 -0.00743 2.09157 R5 2.71170 -0.00019 -0.00014 -0.00009 -0.00023 2.71146 R6 2.06677 -0.00117 -0.00357 0.00046 -0.00312 2.06365 R7 2.08725 0.00002 0.00312 0.00135 0.00446 2.09172 R8 2.09900 -0.00086 -0.00697 -0.00046 -0.00743 2.09157 R9 2.05476 -0.00073 -0.00241 0.00044 -0.00197 2.05278 A1 1.90178 -0.00021 -0.01665 -0.00409 -0.02087 1.88091 A2 2.02139 -0.00016 -0.00168 0.00067 -0.00128 2.02012 A3 1.86221 0.00024 0.01996 0.00250 0.02238 1.88460 A4 1.96475 -0.00012 -0.00840 -0.00334 -0.01202 1.95273 A5 1.75526 0.00002 -0.00047 -0.00039 -0.00076 1.75451 A6 1.93725 0.00028 0.00888 0.00480 0.01349 1.95075 A7 2.21263 -0.00016 0.00091 -0.00111 -0.00016 2.21247 A8 2.03525 0.00008 -0.00051 0.00057 0.00011 2.03536 A9 2.03525 0.00008 -0.00051 0.00057 0.00011 2.03536 A10 1.90178 -0.00021 -0.01665 -0.00409 -0.02087 1.88091 A11 1.86221 0.00024 0.01996 0.00250 0.02238 1.88460 A12 2.02139 -0.00016 -0.00168 0.00067 -0.00128 2.02012 A13 1.75526 0.00002 -0.00047 -0.00039 -0.00076 1.75451 A14 1.96475 -0.00012 -0.00840 -0.00334 -0.01202 1.95273 A15 1.93725 0.00028 0.00888 0.00480 0.01349 1.95075 D1 -2.27670 0.00008 0.07111 0.01391 0.08487 -2.19183 D2 0.87771 0.00020 0.05773 0.01063 0.06822 0.94593 D3 -0.04084 -0.00041 0.04341 0.00624 0.04968 0.00884 D4 3.11358 -0.00028 0.03003 0.00296 0.03302 -3.13659 D5 2.12516 0.00004 0.06969 0.01495 0.08476 2.20992 D6 -1.00361 0.00016 0.05631 0.01167 0.06810 -0.93551 D7 2.27670 -0.00008 -0.07111 -0.01391 -0.08487 2.19183 D8 -2.12516 -0.00004 -0.06969 -0.01495 -0.08476 -2.20992 D9 0.04084 0.00041 -0.04341 -0.00624 -0.04968 -0.00884 D10 -0.87771 -0.00020 -0.05773 -0.01063 -0.06822 -0.94593 D11 1.00361 -0.00016 -0.05631 -0.01167 -0.06810 0.93551 D12 -3.11358 0.00028 -0.03003 -0.00296 -0.03302 3.13659 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.109432 0.001800 NO RMS Displacement 0.046050 0.001200 NO Predicted change in Energy=-1.628833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045558 0.019234 -0.025697 2 6 0 0.138167 -0.279182 1.374713 3 6 0 1.238881 0.019234 2.245433 4 1 0 0.843598 0.594247 3.104685 5 1 0 1.538865 -0.918731 2.750663 6 1 0 2.086355 0.515757 1.781458 7 1 0 -0.719614 -0.782793 1.825419 8 1 0 -0.886291 0.594247 -0.187632 9 1 0 0.908418 0.515757 -0.460386 10 1 0 -0.200323 -0.918731 -0.559354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434844 0.000000 3 C 2.565551 1.434844 0.000000 4 H 3.281280 2.062357 1.106889 0.000000 5 H 3.289060 2.064998 1.106809 1.702302 0.000000 6 H 2.770776 2.143083 1.086287 1.817013 1.815726 7 H 2.157629 1.092039 2.157629 2.444666 2.444439 8 H 1.106889 2.062357 3.281280 3.719122 4.099276 9 H 1.086287 2.143083 2.770776 3.566524 3.572962 10 H 1.106809 2.064998 3.289060 4.099276 3.739116 6 7 8 9 10 6 H 0.000000 7 H 3.092188 0.000000 8 H 3.566524 2.444666 0.000000 9 H 2.532469 3.092188 1.817013 0.000000 10 H 3.572962 2.444439 1.702302 1.815726 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000442 -0.201219 1.282775 2 6 0 0.000442 0.441637 -0.000000 3 6 0 0.000442 -0.201219 -1.282775 4 1 0 -0.856826 0.195789 -1.859561 5 1 0 0.845410 0.207122 -1.869558 6 1 0 0.009091 -1.287345 -1.266235 7 1 0 -0.003301 1.533669 -0.000000 8 1 0 -0.856826 0.195789 1.859561 9 1 0 0.009091 -1.287345 1.266235 10 1 0 0.845410 0.207122 1.869558 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7450598 8.4709998 7.6659580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7640901964 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999844 -0.000000 -0.000000 -0.017679 Ang= -2.03 deg. Initial guess 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") 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 symmetry-blocked form, NReq=43649886. 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) = -118.247238412 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000340484 -0.000301822 -0.000156100 2 6 -0.000292527 0.000042895 0.000153703 3 6 0.000321707 -0.000301822 -0.000191837 4 1 -0.000003074 0.000116553 0.000045282 5 1 -0.000118139 -0.000003182 -0.000019818 6 1 -0.000124444 0.000149727 0.000058547 7 1 0.000084537 0.000034553 -0.000044419 8 1 -0.000039034 0.000116553 -0.000023157 9 1 -0.000118811 0.000149727 0.000069267 10 1 -0.000050700 -0.000003182 0.000108532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340484 RMS 0.000155650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141096 RMS 0.000072968 Search for a local minimum. Step number 10 out of a maximum of 46 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 7 8 9 10 DE= -3.04D-05 DEPred=-1.63D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.8085D+00 7.1730D-01 Trust test= 1.87D+00 RLast= 2.39D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.01463 0.01981 0.04500 0.06930 Eigenvalues --- 0.07436 0.08307 0.14658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.16590 0.22146 Eigenvalues --- 0.30066 0.30564 0.31945 0.32216 0.34582 Eigenvalues --- 0.34959 0.37338 0.38599 0.44795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.62872163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27050 -0.56406 0.25547 -0.03201 0.07010 Iteration 1 RMS(Cart)= 0.00126246 RMS(Int)= 0.00005813 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00005811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005811 ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71146 -0.00002 -0.00006 0.00007 0.00000 2.71147 R2 2.09172 0.00010 0.00008 0.00027 0.00035 2.09206 R3 2.05278 -0.00005 -0.00043 0.00019 -0.00024 2.05255 R4 2.09157 -0.00004 -0.00063 0.00031 -0.00032 2.09125 R5 2.71146 -0.00002 -0.00006 0.00007 0.00000 2.71147 R6 2.06365 -0.00010 -0.00080 0.00032 -0.00048 2.06317 R7 2.09172 0.00010 0.00008 0.00027 0.00035 2.09206 R8 2.09157 -0.00004 -0.00063 0.00031 -0.00032 2.09125 R9 2.05278 -0.00005 -0.00043 0.00019 -0.00024 2.05255 A1 1.88091 -0.00000 -0.00067 0.00020 -0.00044 1.88047 A2 2.02012 0.00001 -0.00030 0.00026 0.00008 2.02019 A3 1.88460 -0.00010 -0.00006 -0.00049 -0.00051 1.88409 A4 1.95273 -0.00009 -0.00122 -0.00047 -0.00159 1.95114 A5 1.75451 0.00004 0.00019 0.00053 0.00065 1.75515 A6 1.95075 0.00014 0.00176 -0.00000 0.00186 1.95260 A7 2.21247 -0.00014 -0.00060 -0.00042 -0.00098 2.21149 A8 2.03536 0.00007 0.00023 0.00021 0.00049 2.03585 A9 2.03536 0.00007 0.00023 0.00021 0.00049 2.03585 A10 1.88091 -0.00000 -0.00067 0.00020 -0.00044 1.88047 A11 1.88460 -0.00010 -0.00006 -0.00049 -0.00051 1.88409 A12 2.02012 0.00001 -0.00030 0.00026 0.00008 2.02019 A13 1.75451 0.00004 0.00019 0.00053 0.00065 1.75515 A14 1.95273 -0.00009 -0.00122 -0.00047 -0.00159 1.95114 A15 1.95075 0.00014 0.00176 -0.00000 0.00186 1.95260 D1 -2.19183 0.00000 -0.00211 0.00011 -0.00193 -2.19376 D2 0.94593 0.00004 -0.00036 0.00049 0.00020 0.94613 D3 0.00884 -0.00011 -0.00422 -0.00015 -0.00437 0.00447 D4 -3.13659 -0.00007 -0.00247 0.00022 -0.00224 -3.13883 D5 2.20992 0.00000 -0.00181 -0.00036 -0.00225 2.20767 D6 -0.93551 0.00004 -0.00006 0.00001 -0.00012 -0.93563 D7 2.19183 -0.00000 0.00211 -0.00011 0.00193 2.19376 D8 -2.20992 -0.00000 0.00181 0.00036 0.00225 -2.20767 D9 -0.00884 0.00011 0.00422 0.00015 0.00437 -0.00447 D10 -0.94593 -0.00004 0.00036 -0.00049 -0.00020 -0.94613 D11 0.93551 -0.00004 0.00006 -0.00001 0.00012 0.93563 D12 3.13659 0.00007 0.00247 -0.00022 0.00224 3.13883 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-3.902403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046015 0.018746 -0.025584 2 6 0 0.137382 -0.278653 1.375126 3 6 0 1.239048 0.018746 2.244992 4 1 0 0.844401 0.593944 3.104649 5 1 0 1.538505 -0.919754 2.749171 6 1 0 2.085482 0.516793 1.781046 7 1 0 -0.720375 -0.781765 1.825819 8 1 0 -0.885806 0.593944 -0.188273 9 1 0 0.908262 0.516793 -0.459434 10 1 0 -0.199300 -0.919754 -0.558211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434846 0.000000 3 C 2.564926 1.434846 0.000000 4 H 3.281255 2.062171 1.107073 0.000000 5 H 3.287488 2.064499 1.106640 1.702770 0.000000 6 H 2.769727 2.143035 1.086161 1.816084 1.816623 7 H 2.157745 1.091784 2.157745 2.444689 2.444209 8 H 1.107073 2.062171 3.281255 3.719805 4.098431 9 H 1.086161 2.143035 2.769727 3.565490 3.571557 10 H 1.106640 2.064499 3.287488 4.098431 3.736140 6 7 8 9 10 6 H 0.000000 7 H 3.092101 0.000000 8 H 3.565490 2.444689 0.000000 9 H 2.530928 3.092101 1.816084 0.000000 10 H 3.571557 2.444209 1.702770 1.816623 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000513 -0.201380 1.282463 2 6 0 0.000513 0.442104 -0.000000 3 6 0 0.000513 -0.201380 -1.282463 4 1 0 -0.855831 0.197178 -1.859902 5 1 0 0.846900 0.205247 -1.868070 6 1 0 0.004885 -1.287400 -1.265464 7 1 0 -0.001151 1.533887 -0.000000 8 1 0 -0.855831 0.197178 1.859902 9 1 0 0.004885 -1.287400 1.265464 10 1 0 0.846900 0.205247 1.868070 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7157104 8.4752965 7.6688468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7702201710 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000997 Ang= 0.11 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=43649886. 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) = -118.247239614 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000024821 0.000042562 0.000023232 2 6 0.000098183 -0.000002390 -0.000051589 3 6 -0.000033213 0.000042562 0.000007261 4 1 0.000027650 -0.000010423 0.000037971 5 1 -0.000006785 -0.000028547 0.000036410 6 1 0.000007755 0.000009626 -0.000020484 7 1 -0.000040622 -0.000024044 0.000021344 8 1 -0.000015583 -0.000010423 -0.000044311 9 1 0.000021269 0.000009626 0.000005234 10 1 -0.000033833 -0.000028547 -0.000015067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098183 RMS 0.000032184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062989 RMS 0.000026863 Search for a local minimum. Step number 11 out of a maximum of 46 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 7 8 9 10 11 DE= -1.20D-06 DEPred=-3.90D-07 R= 3.08D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 2.8085D+00 2.7145D-02 Trust test= 3.08D+00 RLast= 9.05D-03 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.01463 0.01928 0.04359 0.05711 Eigenvalues --- 0.06932 0.08310 0.13103 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.17262 0.22559 Eigenvalues --- 0.29978 0.30564 0.31954 0.32216 0.33974 Eigenvalues --- 0.34959 0.37169 0.38599 0.44033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.87005122D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83132 0.18243 -0.03985 -0.02764 0.05186 RFO-DIIS coefs: 0.00189 Iteration 1 RMS(Cart)= 0.00205927 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002225 ClnCor: largest displacement from symmetrization is 7.77D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71147 0.00004 -0.00002 0.00009 0.00006 2.71153 R2 2.09206 0.00001 -0.00023 0.00007 -0.00016 2.09191 R3 2.05255 0.00002 -0.00003 0.00007 0.00004 2.05259 R4 2.09125 0.00004 0.00021 0.00011 0.00032 2.09157 R5 2.71147 0.00004 -0.00002 0.00009 0.00006 2.71153 R6 2.06317 0.00005 -0.00002 0.00014 0.00012 2.06330 R7 2.09206 0.00001 -0.00023 0.00007 -0.00016 2.09191 R8 2.09125 0.00004 0.00021 0.00011 0.00032 2.09157 R9 2.05255 0.00002 -0.00003 0.00007 0.00004 2.05259 A1 1.88047 0.00006 0.00087 0.00026 0.00114 1.88161 A2 2.02019 -0.00003 0.00002 -0.00012 -0.00005 2.02014 A3 1.88409 -0.00001 -0.00105 0.00005 -0.00099 1.88310 A4 1.95114 -0.00001 0.00053 -0.00013 0.00044 1.95158 A5 1.75515 -0.00004 -0.00014 -0.00006 -0.00024 1.75491 A6 1.95260 0.00002 -0.00038 0.00002 -0.00033 1.95227 A7 2.21149 0.00005 0.00003 0.00009 0.00014 2.21163 A8 2.03585 -0.00002 -0.00004 -0.00005 -0.00007 2.03578 A9 2.03585 -0.00002 -0.00004 -0.00005 -0.00007 2.03578 A10 1.88047 0.00006 0.00087 0.00026 0.00114 1.88161 A11 1.88409 -0.00001 -0.00105 0.00005 -0.00099 1.88310 A12 2.02019 -0.00003 0.00002 -0.00012 -0.00005 2.02014 A13 1.75515 -0.00004 -0.00014 -0.00006 -0.00024 1.75491 A14 1.95114 -0.00001 0.00053 -0.00013 0.00044 1.95158 A15 1.95260 0.00002 -0.00038 0.00002 -0.00033 1.95227 D1 -2.19376 -0.00001 -0.00389 0.00003 -0.00384 -2.19760 D2 0.94613 -0.00001 -0.00299 0.00006 -0.00290 0.94323 D3 0.00447 0.00001 -0.00232 -0.00002 -0.00234 0.00213 D4 -3.13883 0.00001 -0.00141 0.00002 -0.00140 -3.14023 D5 2.20767 0.00000 -0.00358 -0.00004 -0.00364 2.20403 D6 -0.93563 0.00000 -0.00267 -0.00000 -0.00270 -0.93833 D7 2.19376 0.00001 0.00389 -0.00003 0.00384 2.19760 D8 -2.20767 -0.00000 0.00358 0.00004 0.00364 -2.20403 D9 -0.00447 -0.00001 0.00232 0.00002 0.00234 -0.00213 D10 -0.94613 0.00001 0.00299 -0.00006 0.00290 -0.94323 D11 0.93563 -0.00000 0.00267 0.00000 0.00270 0.93833 D12 3.13883 -0.00001 0.00141 -0.00002 0.00140 3.14023 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004555 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-1.374356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045843 0.019093 -0.025577 2 6 0 0.136811 -0.277206 1.375426 3 6 0 1.238945 0.019093 2.245130 4 1 0 0.845743 0.592236 3.106712 5 1 0 1.538519 -0.920909 2.746805 6 1 0 2.085296 0.517381 1.781243 7 1 0 -0.721453 -0.779355 1.826385 8 1 0 -0.886742 0.592236 -0.190548 9 1 0 0.907995 0.517381 -0.459392 10 1 0 -0.197343 -0.920909 -0.556881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434879 0.000000 3 C 2.565073 1.434879 0.000000 4 H 3.283225 2.062975 1.106989 0.000000 5 H 3.285999 2.063933 1.106809 1.702668 0.000000 6 H 2.769884 2.143048 1.086183 1.816305 1.816578 7 H 2.157782 1.091849 2.157782 2.444709 2.444317 8 H 1.106989 2.062975 3.283225 3.724705 4.098725 9 H 1.086183 2.143048 2.769884 3.567433 3.570146 10 H 1.106809 2.063933 3.285999 4.098725 3.731964 6 7 8 9 10 6 H 0.000000 7 H 3.092152 0.000000 8 H 3.567433 2.444709 0.000000 9 H 2.531103 3.092152 1.816305 0.000000 10 H 3.570146 2.444317 1.702668 1.816578 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000226 -0.201375 1.282537 2 6 0 0.000226 0.442036 -0.000000 3 6 0 0.000226 -0.201375 -1.282537 4 1 0 -0.853372 0.199385 -1.862353 5 1 0 0.849288 0.203238 -1.865982 6 1 0 0.002311 -1.287423 -1.265552 7 1 0 -0.000520 1.533884 -0.000000 8 1 0 -0.853372 0.199385 1.862353 9 1 0 0.002311 -1.287423 1.265552 10 1 0 0.849288 0.203238 1.865982 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7187880 8.4742600 7.6680208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7674596247 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000802 Ang= 0.09 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=43649886. 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) = -118.247239772 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010525 0.000001380 0.000015186 2 6 0.000034529 0.000010945 -0.000018143 3 6 -0.000018477 0.000001380 0.000000053 4 1 0.000011094 -0.000008906 0.000009481 5 1 -0.000001724 0.000001003 0.000011023 6 1 0.000000424 0.000002901 -0.000006134 7 1 -0.000009042 -0.000003701 0.000004751 8 1 -0.000001514 -0.000008906 -0.000014514 9 1 0.000005292 0.000002901 0.000003131 10 1 -0.000010056 0.000001003 -0.000004834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034529 RMS 0.000010605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020445 RMS 0.000007943 Search for a local minimum. Step number 12 out of a maximum of 46 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 7 8 9 10 11 12 DE= -1.57D-07 DEPred=-1.37D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.04D-02 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.01463 0.01944 0.04423 0.05568 Eigenvalues --- 0.06932 0.08310 0.13567 0.15797 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16606 0.22317 Eigenvalues --- 0.30178 0.30564 0.31969 0.32216 0.34141 Eigenvalues --- 0.34959 0.37377 0.38599 0.45837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-5.97320720D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.82562 -0.80099 -0.02463 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166825 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71153 0.00000 0.00005 -0.00005 0.00000 2.71153 R2 2.09191 -0.00000 -0.00012 -0.00004 -0.00016 2.09175 R3 2.05259 0.00000 0.00003 0.00001 0.00003 2.05262 R4 2.09157 0.00000 0.00026 -0.00007 0.00018 2.09175 R5 2.71153 0.00000 0.00005 -0.00005 0.00000 2.71153 R6 2.06330 0.00001 0.00009 -0.00003 0.00006 2.06336 R7 2.09191 -0.00000 -0.00012 -0.00004 -0.00016 2.09175 R8 2.09157 0.00000 0.00026 -0.00007 0.00018 2.09175 R9 2.05259 0.00000 0.00003 0.00001 0.00003 2.05262 A1 1.88161 0.00002 0.00093 -0.00011 0.00082 1.88243 A2 2.02014 -0.00001 -0.00004 -0.00000 -0.00005 2.02009 A3 1.88310 0.00001 -0.00083 0.00015 -0.00067 1.88243 A4 1.95158 -0.00000 0.00033 0.00001 0.00033 1.95192 A5 1.75491 -0.00002 -0.00018 0.00007 -0.00011 1.75480 A6 1.95227 0.00000 -0.00023 -0.00010 -0.00033 1.95195 A7 2.21163 0.00002 0.00009 -0.00003 0.00006 2.21168 A8 2.03578 -0.00001 -0.00004 0.00002 -0.00003 2.03575 A9 2.03578 -0.00001 -0.00004 0.00002 -0.00003 2.03575 A10 1.88161 0.00002 0.00093 -0.00011 0.00082 1.88243 A11 1.88310 0.00001 -0.00083 0.00015 -0.00067 1.88243 A12 2.02014 -0.00001 -0.00004 -0.00000 -0.00005 2.02009 A13 1.75491 -0.00002 -0.00018 0.00007 -0.00011 1.75480 A14 1.95158 -0.00000 0.00033 0.00001 0.00033 1.95192 A15 1.95227 0.00000 -0.00023 -0.00010 -0.00033 1.95195 D1 -2.19760 -0.00000 -0.00322 0.00008 -0.00313 -2.20074 D2 0.94323 -0.00000 -0.00239 -0.00003 -0.00242 0.94081 D3 0.00213 0.00000 -0.00204 -0.00000 -0.00204 0.00009 D4 -3.14023 0.00000 -0.00121 -0.00012 -0.00132 -3.14155 D5 2.20403 0.00000 -0.00306 -0.00001 -0.00307 2.20095 D6 -0.93833 0.00000 -0.00223 -0.00012 -0.00235 -0.94068 D7 2.19760 0.00000 0.00322 -0.00008 0.00313 2.20074 D8 -2.20403 -0.00000 0.00306 0.00001 0.00307 -2.20095 D9 -0.00213 -0.00000 0.00204 0.00000 0.00204 -0.00009 D10 -0.94323 0.00000 0.00239 0.00003 0.00242 -0.94081 D11 0.93833 -0.00000 0.00223 0.00012 0.00235 0.94068 D12 3.14023 -0.00000 0.00121 0.00012 0.00132 3.14155 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003905 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-2.987015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045721 0.019320 -0.025535 2 6 0 0.136307 -0.276051 1.375691 3 6 0 1.238841 0.019320 2.245207 4 1 0 0.846767 0.590832 3.108278 5 1 0 1.538626 -0.921813 2.744846 6 1 0 2.085089 0.517851 1.781350 7 1 0 -0.722407 -0.777288 1.826886 8 1 0 -0.887451 0.590832 -0.192280 9 1 0 0.907789 0.517851 -0.459283 10 1 0 -0.195669 -0.921813 -0.555858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434881 0.000000 3 C 2.565113 1.434881 0.000000 4 H 3.284674 2.063516 1.106905 0.000000 5 H 3.284739 2.063515 1.106907 1.702600 0.000000 6 H 2.769908 2.143033 1.086201 1.816454 1.816474 7 H 2.157793 1.091882 2.157793 2.444591 2.444547 8 H 1.106905 2.063516 3.284674 3.728430 4.098860 9 H 1.086201 2.143033 2.769908 3.568829 3.568898 10 H 1.106907 2.063515 3.284739 4.098860 3.728596 6 7 8 9 10 6 H 0.000000 7 H 3.092167 0.000000 8 H 3.568829 2.444591 0.000000 9 H 2.531101 3.092167 1.816454 0.000000 10 H 3.568898 2.444547 1.702600 1.816474 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000006 -0.201364 1.282557 2 6 0 0.000006 0.442011 -0.000000 3 6 0 0.000006 -0.201364 -1.282557 4 1 0 -0.851361 0.201235 -1.864215 5 1 0 0.851239 0.201403 -1.864298 6 1 0 0.000093 -1.287432 -1.265550 7 1 0 -0.000039 1.533893 -0.000000 8 1 0 -0.851361 0.201235 1.864215 9 1 0 0.000093 -1.287432 1.265550 10 1 0 0.851239 0.201403 1.864298 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7206020 8.4739328 7.6677594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7666968268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000687 Ang= 0.08 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=43649886. 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) = -118.247239802 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009039 -0.000002142 0.000002551 2 6 -0.000004877 0.000005514 0.000002563 3 6 0.000003027 -0.000002142 -0.000008891 4 1 -0.000000065 -0.000004536 0.000000754 5 1 -0.000001191 0.000005676 0.000001992 6 1 -0.000005631 -0.000003577 0.000002668 7 1 0.000008063 0.000003645 -0.000004236 8 1 -0.000000658 -0.000004536 -0.000000375 9 1 -0.000005391 -0.000003577 0.000003123 10 1 -0.000002316 0.000005676 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009039 RMS 0.000004333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009765 RMS 0.000003418 Search for a local minimum. Step number 13 out of a maximum of 46 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 7 8 9 10 11 12 13 DE= -3.03D-08 DEPred=-2.99D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.72D-03 DXMaxT set to 1.67D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.01463 0.01928 0.04272 0.05385 Eigenvalues --- 0.06932 0.08309 0.14066 0.14898 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16289 0.22283 Eigenvalues --- 0.30029 0.30564 0.31968 0.32216 0.34263 Eigenvalues --- 0.34959 0.37443 0.38599 0.47489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.19484154D-09. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.00484 -0.00484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71153 -0.00001 0.00000 -0.00001 -0.00001 2.71152 R2 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 R3 2.05262 -0.00001 0.00000 -0.00002 -0.00002 2.05261 R4 2.09175 -0.00000 0.00000 -0.00001 -0.00000 2.09175 R5 2.71153 -0.00001 0.00000 -0.00001 -0.00001 2.71152 R6 2.06336 -0.00001 0.00000 -0.00002 -0.00002 2.06334 R7 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 R8 2.09175 -0.00000 0.00000 -0.00001 -0.00000 2.09175 R9 2.05262 -0.00001 0.00000 -0.00002 -0.00002 2.05261 A1 1.88243 -0.00000 0.00000 0.00000 0.00001 1.88244 A2 2.02009 -0.00000 -0.00000 0.00001 0.00001 2.02010 A3 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A4 1.95192 0.00000 0.00000 0.00001 0.00001 1.95193 A5 1.75480 -0.00000 -0.00000 -0.00006 -0.00006 1.75475 A6 1.95195 -0.00000 -0.00000 0.00002 0.00002 1.95196 A7 2.21168 0.00000 0.00000 0.00001 0.00001 2.21169 A8 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 A9 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 A10 1.88243 -0.00000 0.00000 0.00000 0.00001 1.88244 A11 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A12 2.02009 -0.00000 -0.00000 0.00001 0.00001 2.02010 A13 1.75480 -0.00000 -0.00000 -0.00006 -0.00006 1.75475 A14 1.95192 0.00000 0.00000 0.00001 0.00001 1.95193 A15 1.95195 -0.00000 -0.00000 0.00002 0.00002 1.95196 D1 -2.20074 -0.00000 -0.00002 -0.00005 -0.00006 -2.20080 D2 0.94081 -0.00000 -0.00001 -0.00001 -0.00002 0.94079 D3 0.00009 -0.00000 -0.00001 -0.00002 -0.00003 0.00006 D4 -3.14155 -0.00000 -0.00001 0.00002 0.00001 -3.14153 D5 2.20095 0.00000 -0.00001 0.00001 -0.00000 2.20095 D6 -0.94068 0.00000 -0.00001 0.00006 0.00004 -0.94064 D7 2.20074 0.00000 0.00002 0.00005 0.00006 2.20080 D8 -2.20095 -0.00000 0.00001 -0.00001 0.00000 -2.20095 D9 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D10 -0.94081 0.00000 0.00001 0.00001 0.00002 -0.94079 D11 0.94068 -0.00000 0.00001 -0.00006 -0.00004 0.94064 D12 3.14155 0.00000 0.00001 -0.00002 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-8.555757D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1069 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1069 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1069 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.8553 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.7429 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8552 -DE/DX = 0.0 ! ! A4 A(8,1,9) 111.8366 -DE/DX = 0.0 ! ! A5 A(8,1,10) 100.5428 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.8384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.7201 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6399 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.6399 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8553 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.8552 -DE/DX = 0.0 ! ! A12 A(2,3,6) 115.7429 -DE/DX = 0.0 ! ! A13 A(4,3,5) 100.5428 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.8366 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.8384 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -126.0929 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 53.9045 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -179.9975 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 126.1054 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -53.8972 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 126.0929 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -126.1054 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -0.0051 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -53.9045 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 53.8972 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 179.9975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045721 0.019320 -0.025535 2 6 0 0.136307 -0.276051 1.375691 3 6 0 1.238841 0.019320 2.245207 4 1 0 0.846767 0.590832 3.108278 5 1 0 1.538626 -0.921813 2.744846 6 1 0 2.085089 0.517851 1.781350 7 1 0 -0.722407 -0.777288 1.826886 8 1 0 -0.887451 0.590832 -0.192280 9 1 0 0.907789 0.517851 -0.459283 10 1 0 -0.195669 -0.921813 -0.555858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434881 0.000000 3 C 2.565113 1.434881 0.000000 4 H 3.284674 2.063516 1.106905 0.000000 5 H 3.284739 2.063515 1.106907 1.702600 0.000000 6 H 2.769908 2.143033 1.086201 1.816454 1.816474 7 H 2.157793 1.091882 2.157793 2.444591 2.444547 8 H 1.106905 2.063516 3.284674 3.728430 4.098860 9 H 1.086201 2.143033 2.769908 3.568829 3.568898 10 H 1.106907 2.063515 3.284739 4.098860 3.728596 6 7 8 9 10 6 H 0.000000 7 H 3.092167 0.000000 8 H 3.568829 2.444591 0.000000 9 H 2.531101 3.092167 1.816454 0.000000 10 H 3.568898 2.444547 1.702600 1.816474 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000006 -0.201364 1.282557 2 6 0 0.000006 0.442011 0.000000 3 6 0 0.000006 -0.201364 -1.282557 4 1 0 -0.851361 0.201235 -1.864215 5 1 0 0.851239 0.201403 -1.864298 6 1 0 0.000093 -1.287432 -1.265550 7 1 0 -0.000039 1.533893 0.000000 8 1 0 -0.851361 0.201235 1.864215 9 1 0 0.000093 -1.287432 1.265550 10 1 0 0.851239 0.201403 1.864298 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7206020 8.4739328 7.6677594 ********************************************************************** 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 -- -10.51534 -10.40759 -10.40758 -1.06946 -0.95835 Alpha occ. eigenvalues -- -0.82096 -0.72737 -0.67659 -0.67408 -0.62411 Alpha occ. eigenvalues -- -0.61566 -0.60972 Alpha virt. eigenvalues -- -0.35220 -0.17118 -0.13335 -0.13045 -0.11500 Alpha virt. eigenvalues -- -0.10001 -0.09394 -0.08271 -0.08132 -0.08009 Alpha virt. eigenvalues -- -0.05603 -0.03918 -0.03377 -0.01117 -0.00450 Alpha virt. eigenvalues -- -0.00345 0.03332 0.04438 0.05659 0.08956 Alpha virt. eigenvalues -- 0.09452 0.10478 0.19529 0.20534 0.22482 Alpha virt. eigenvalues -- 0.24641 0.26397 0.27485 0.29219 0.30556 Alpha virt. eigenvalues -- 0.31190 0.35607 0.37010 0.37158 0.40784 Alpha virt. eigenvalues -- 0.42337 0.43083 0.45804 0.46494 0.50437 Alpha virt. eigenvalues -- 0.52130 0.57332 0.61294 0.64638 0.72794 Alpha virt. eigenvalues -- 0.73964 0.83401 0.84404 0.87643 0.95082 Alpha virt. eigenvalues -- 0.99867 1.00327 1.05478 1.08065 1.10309 Alpha virt. eigenvalues -- 1.19231 1.24359 1.24789 1.40664 1.48187 Alpha virt. eigenvalues -- 1.52687 1.62843 1.64389 1.67960 1.72554 Alpha virt. eigenvalues -- 1.92341 1.92895 1.93908 1.95488 1.96516 Alpha virt. eigenvalues -- 1.99962 2.04328 2.09143 2.09148 2.10180 Alpha virt. eigenvalues -- 2.27554 2.30910 2.35777 2.40310 2.44349 Alpha virt. eigenvalues -- 2.44826 2.48224 2.53344 2.57502 2.60570 Alpha virt. eigenvalues -- 2.83672 2.85652 2.92812 2.94969 2.96635 Alpha virt. eigenvalues -- 3.02634 3.08469 3.08644 3.16446 3.18937 Alpha virt. eigenvalues -- 3.25760 3.25886 3.30361 3.37282 3.37874 Alpha virt. eigenvalues -- 3.41670 3.58093 3.90701 3.95157 3.99017 Alpha virt. eigenvalues -- 4.09210 4.19961 4.51203 23.49783 23.74350 Alpha virt. eigenvalues -- 23.80798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087994 0.341086 -0.081235 -0.003762 -0.003752 0.007381 2 C 0.341086 4.660791 0.341086 -0.011465 -0.011471 -0.052849 3 C -0.081235 0.341086 5.087994 0.368199 0.368198 0.419488 4 H -0.003762 -0.011465 0.368199 0.441012 -0.012256 -0.015579 5 H -0.003752 -0.011471 0.368198 -0.012256 0.441021 -0.015580 6 H 0.007381 -0.052849 0.419488 -0.015579 -0.015580 0.460871 7 H -0.018409 0.367119 -0.018409 -0.002721 -0.002722 0.004275 8 H 0.368199 -0.011465 -0.003762 -0.000703 0.000091 0.000013 9 H 0.419488 -0.052849 0.007381 0.000013 0.000013 0.003892 10 H 0.368198 -0.011471 -0.003752 0.000091 -0.000703 0.000013 7 8 9 10 1 C -0.018409 0.368199 0.419488 0.368198 2 C 0.367119 -0.011465 -0.052849 -0.011471 3 C -0.018409 -0.003762 0.007381 -0.003752 4 H -0.002721 -0.000703 0.000013 0.000091 5 H -0.002722 0.000091 0.000013 -0.000703 6 H 0.004275 0.000013 0.003892 0.000013 7 H 0.467962 -0.002721 0.004275 -0.002722 8 H -0.002721 0.441012 -0.015579 -0.012256 9 H 0.004275 -0.015579 0.460871 -0.015580 10 H -0.002722 -0.012256 -0.015580 0.441021 Mulliken charges: 1 1 C -0.485189 2 C 0.441488 3 C -0.485189 4 H 0.237171 5 H 0.237161 6 H 0.188076 7 H 0.204073 8 H 0.237171 9 H 0.188076 10 H 0.237161 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177219 2 C 0.645561 3 C 0.177219 Electronic spatial extent (au): = 198.9830 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.9457 Z= 0.0000 Tot= 0.9457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7685 YY= -15.2011 ZZ= -8.8042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1772 YY= -1.6099 ZZ= 4.7871 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.4142 ZZZ= 0.0000 XYY= 0.0004 XXY= 1.5365 XXZ= -0.0000 XZZ= -0.0004 YZZ= 0.6289 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.9057 YYYY= -37.0914 ZZZZ= -146.7208 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2554 XXZZ= -24.8591 YYZZ= -35.6731 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0009 N-N= 7.676669682680D+01 E-N=-4.206468287184D+02 KE= 1.176553945802D+02 Symmetry A' KE= 7.586920500124D+01 Symmetry A" KE= 4.178618957899D+01 B after Tr= -0.078332 0.072252 0.041158 Rot= 0.999358 0.016663 -0.000000 0.031713 Ang= 4.11 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,3,B5,2,A4,1,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=1.43488084 B2=1.43488084 B3=1.10690524 B4=1.10690673 B5=1.08620113 B6=1.09188188 B7=1.10690524 B8=1.08620113 B9=1.10690673 A1=126.72010203 A2=107.85526947 A3=107.85516475 A4=115.74285996 A5=116.63994896 A6=107.85526947 A7=115.74285996 A8=107.85516475 D1=126.09290702 D2=-126.10542673 D3=-0.00512102 D4=179.99736316 D5=-126.09290702 D6=0.00512102 D7=126.10542673 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) isopropyl cation\\ 1,1\C,0.0457205972,0.0193199403,-0.0255350828\C,0.1363070173,-0.276050 5591,1.3756905896\C,1.2388408129,0.0193199403,2.2452068426\H,0.8467670 165,0.5908317941,3.1082778477\H,1.5386263508,-0.921813218,2.7448462351 \H,2.0850894618,0.5178507988,1.7813500777\H,-0.7224067215,-0.777288332 5,1.8268861702\H,-0.8874512117,0.5908317941,-0.1922797882\H,0.90778948 61,0.5178507988,-0.4592828262\H,-0.1956687465,-0.921813218,-0.55585769 79\\Version=ES64L-G16RevC.01\State=1-A'\HF=-118.2472398\RMSD=9.416e-09 \RMSF=4.333e-06\Dipole=-0.2926305,-0.170767,0.1537574\Quadrupole=-0.36 04197,-2.1165781,2.4769978,0.4207438,2.0594359,-0.2210722\PG=CS [SG(C1 H1),X(C2H6)]\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 3 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 29.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:07:10 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-1704971/261939/Gau-923582.chk" ------------------------- C3H7(+1) isopropyl cation ------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0457205972,0.0193199403,-0.0255350828 C,0,0.1363070173,-0.2760505591,1.3756905896 C,0,1.2388408129,0.0193199403,2.2452068426 H,0,0.8467670165,0.5908317941,3.1082778477 H,0,1.5386263508,-0.921813218,2.7448462351 H,0,2.0850894618,0.5178507988,1.7813500777 H,0,-0.7224067215,-0.7772883325,1.8268861702 H,0,-0.8874512117,0.5908317941,-0.1922797882 H,0,0.9077894861,0.5178507988,-0.4592828262 H,0,-0.1956687465,-0.921813218,-0.5558576979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1069 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.1069 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4349 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1069 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1069 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 107.8553 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.7429 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 107.8552 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 111.8366 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 100.5428 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 111.8384 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.7201 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6399 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.6399 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.8553 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 107.8552 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 115.7429 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 100.5428 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 111.8366 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 111.8384 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -126.0929 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 53.9045 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 0.0051 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -179.9975 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 126.1054 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -53.8972 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 126.0929 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -126.1054 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) -0.0051 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -53.9045 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 53.8972 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) 179.9975 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 0.045721 0.019320 -0.025535 2 6 0 0.136307 -0.276051 1.375691 3 6 0 1.238841 0.019320 2.245207 4 1 0 0.846767 0.590832 3.108278 5 1 0 1.538626 -0.921813 2.744846 6 1 0 2.085089 0.517851 1.781350 7 1 0 -0.722407 -0.777288 1.826886 8 1 0 -0.887451 0.590832 -0.192280 9 1 0 0.907789 0.517851 -0.459283 10 1 0 -0.195669 -0.921813 -0.555858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434881 0.000000 3 C 2.565113 1.434881 0.000000 4 H 3.284674 2.063516 1.106905 0.000000 5 H 3.284739 2.063515 1.106907 1.702600 0.000000 6 H 2.769908 2.143033 1.086201 1.816454 1.816474 7 H 2.157793 1.091882 2.157793 2.444591 2.444547 8 H 1.106905 2.063516 3.284674 3.728430 4.098860 9 H 1.086201 2.143033 2.769908 3.568829 3.568898 10 H 1.106907 2.063515 3.284739 4.098860 3.728596 6 7 8 9 10 6 H 0.000000 7 H 3.092167 0.000000 8 H 3.568829 2.444591 0.000000 9 H 2.531101 3.092167 1.816454 0.000000 10 H 3.568898 2.444547 1.702600 1.816474 0.000000 Stoichiometry C3H7(1+) Framework group CS[SG(CH),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000006 -0.201364 1.282557 2 6 0 0.000006 0.442011 -0.000000 3 6 0 0.000006 -0.201364 -1.282557 4 1 0 -0.851361 0.201235 -1.864215 5 1 0 0.851239 0.201403 -1.864298 6 1 0 0.000093 -1.287432 -1.265550 7 1 0 -0.000039 1.533893 -0.000000 8 1 0 -0.851361 0.201235 1.864215 9 1 0 0.000093 -1.287432 1.265550 10 1 0 0.851239 0.201403 1.864298 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7206020 8.4739328 7.6677594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 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 76.7666968268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 1.06D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261939/Gau-923582.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=43649886. 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) = -118.247239802 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.46209138D+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 symmetry-blocked form, NReq=43654353. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.34D-15 4.76D-09 XBig12= 4.23D+01 5.53D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.34D-15 4.76D-09 XBig12= 1.60D+00 2.74D-01. 21 vectors produced by pass 2 Test12= 6.34D-15 4.76D-09 XBig12= 1.70D-02 3.60D-02. 21 vectors produced by pass 3 Test12= 6.34D-15 4.76D-09 XBig12= 4.68D-05 1.78D-03. 21 vectors produced by pass 4 Test12= 6.34D-15 4.76D-09 XBig12= 5.76D-08 6.71D-05. 15 vectors produced by pass 5 Test12= 6.34D-15 4.76D-09 XBig12= 7.10D-11 1.63D-06. 3 vectors produced by pass 6 Test12= 6.34D-15 4.76D-09 XBig12= 6.94D-14 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 123 with 21 vectors. Isotropic polarizability for W= 0.000000 34.25 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 -- -10.51534 -10.40759 -10.40758 -1.06946 -0.95835 Alpha occ. eigenvalues -- -0.82096 -0.72737 -0.67659 -0.67408 -0.62411 Alpha occ. eigenvalues -- -0.61566 -0.60972 Alpha virt. eigenvalues -- -0.35220 -0.17118 -0.13335 -0.13045 -0.11500 Alpha virt. eigenvalues -- -0.10001 -0.09394 -0.08271 -0.08132 -0.08009 Alpha virt. eigenvalues -- -0.05603 -0.03918 -0.03377 -0.01117 -0.00450 Alpha virt. eigenvalues -- -0.00345 0.03332 0.04438 0.05659 0.08956 Alpha virt. eigenvalues -- 0.09452 0.10478 0.19529 0.20534 0.22482 Alpha virt. eigenvalues -- 0.24641 0.26397 0.27485 0.29219 0.30556 Alpha virt. eigenvalues -- 0.31190 0.35607 0.37010 0.37158 0.40784 Alpha virt. eigenvalues -- 0.42337 0.43083 0.45804 0.46494 0.50437 Alpha virt. eigenvalues -- 0.52130 0.57332 0.61294 0.64638 0.72794 Alpha virt. eigenvalues -- 0.73964 0.83401 0.84404 0.87643 0.95082 Alpha virt. eigenvalues -- 0.99867 1.00327 1.05478 1.08065 1.10309 Alpha virt. eigenvalues -- 1.19231 1.24359 1.24789 1.40664 1.48187 Alpha virt. eigenvalues -- 1.52687 1.62843 1.64389 1.67960 1.72554 Alpha virt. eigenvalues -- 1.92341 1.92895 1.93908 1.95488 1.96516 Alpha virt. eigenvalues -- 1.99962 2.04328 2.09143 2.09148 2.10180 Alpha virt. eigenvalues -- 2.27554 2.30910 2.35777 2.40310 2.44349 Alpha virt. eigenvalues -- 2.44826 2.48224 2.53344 2.57502 2.60570 Alpha virt. eigenvalues -- 2.83672 2.85652 2.92812 2.94969 2.96635 Alpha virt. eigenvalues -- 3.02634 3.08469 3.08644 3.16446 3.18937 Alpha virt. eigenvalues -- 3.25760 3.25886 3.30361 3.37282 3.37874 Alpha virt. eigenvalues -- 3.41670 3.58093 3.90701 3.95157 3.99017 Alpha virt. eigenvalues -- 4.09210 4.19961 4.51203 23.49784 23.74350 Alpha virt. eigenvalues -- 23.80798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087994 0.341086 -0.081235 -0.003762 -0.003752 0.007381 2 C 0.341086 4.660790 0.341086 -0.011465 -0.011471 -0.052849 3 C -0.081235 0.341086 5.087994 0.368199 0.368198 0.419488 4 H -0.003762 -0.011465 0.368199 0.441012 -0.012256 -0.015580 5 H -0.003752 -0.011471 0.368198 -0.012256 0.441021 -0.015580 6 H 0.007381 -0.052849 0.419488 -0.015580 -0.015580 0.460871 7 H -0.018409 0.367119 -0.018409 -0.002721 -0.002722 0.004275 8 H 0.368199 -0.011465 -0.003762 -0.000703 0.000091 0.000013 9 H 0.419488 -0.052849 0.007381 0.000013 0.000013 0.003892 10 H 0.368198 -0.011471 -0.003752 0.000091 -0.000703 0.000013 7 8 9 10 1 C -0.018409 0.368199 0.419488 0.368198 2 C 0.367119 -0.011465 -0.052849 -0.011471 3 C -0.018409 -0.003762 0.007381 -0.003752 4 H -0.002721 -0.000703 0.000013 0.000091 5 H -0.002722 0.000091 0.000013 -0.000703 6 H 0.004275 0.000013 0.003892 0.000013 7 H 0.467962 -0.002721 0.004275 -0.002722 8 H -0.002721 0.441012 -0.015580 -0.012256 9 H 0.004275 -0.015580 0.460871 -0.015580 10 H -0.002722 -0.012256 -0.015580 0.441021 Mulliken charges: 1 1 C -0.485189 2 C 0.441489 3 C -0.485189 4 H 0.237171 5 H 0.237161 6 H 0.188076 7 H 0.204073 8 H 0.237171 9 H 0.188076 10 H 0.237161 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177219 2 C 0.645562 3 C 0.177219 APT charges: 1 1 C -0.336443 2 C 0.700846 3 C -0.336443 4 H 0.183433 5 H 0.183415 6 H 0.083260 7 H 0.071824 8 H 0.183433 9 H 0.083260 10 H 0.183415 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.113665 2 C 0.772670 3 C 0.113665 Electronic spatial extent (au): = 198.9830 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.9457 Z= 0.0000 Tot= 0.9457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7685 YY= -15.2011 ZZ= -8.8042 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1772 YY= -1.6099 ZZ= 4.7871 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.4142 ZZZ= 0.0000 XYY= 0.0004 XXY= 1.5365 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.6289 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.9057 YYYY= -37.0914 ZZZZ= -146.7208 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2554 XXZZ= -24.8591 YYZZ= -35.6731 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 7.676669682680D+01 E-N=-4.206468308436D+02 KE= 1.176553956399D+02 Symmetry A' KE= 7.586920526176D+01 Symmetry A" KE= 4.178619037812D+01 Exact polarizability: 26.319 0.000 30.096 -0.000 -0.000 46.340 Approx polarizability: 38.887 0.000 41.152 -0.000 -0.000 64.076 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -107.1829 -4.4615 -3.3195 -2.5568 -0.0005 -0.0004 Low frequencies --- 0.0026 94.9772 420.6168 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 46.4667955 0.5346501 10.6470213 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 -- -107.1827 94.9771 420.6168 Red. masses -- 1.1046 1.1734 2.0288 Frc consts -- 0.0075 0.0062 0.2115 IR Inten -- 0.0000 15.2175 0.0519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.06 -0.15 2 6 -0.00 0.00 0.00 0.12 0.00 -0.00 -0.00 0.20 -0.00 3 6 0.07 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.06 0.15 4 1 -0.26 -0.26 0.26 -0.33 -0.16 0.31 -0.01 -0.28 0.01 5 1 -0.26 0.26 -0.26 -0.33 0.16 -0.31 0.01 -0.28 0.01 6 1 0.31 0.00 -0.00 0.11 0.00 -0.00 -0.00 -0.05 0.52 7 1 -0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.20 -0.00 8 1 0.26 0.26 0.26 -0.33 -0.16 -0.31 -0.01 -0.28 -0.01 9 1 -0.31 -0.00 -0.00 0.11 0.00 0.00 -0.00 -0.05 -0.52 10 1 0.26 -0.26 -0.26 -0.33 0.16 0.31 0.01 -0.28 -0.01 4 5 6 A" A' A' Frequencies -- 651.8178 844.7365 879.1409 Red. masses -- 1.1367 1.0473 2.0799 Frc consts -- 0.2845 0.4403 0.9471 IR Inten -- 0.0000 3.4522 0.7594 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.21 2 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.10 0.00 3 6 -0.08 0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.21 4 1 0.05 -0.28 -0.32 0.03 -0.22 -0.24 -0.06 -0.32 -0.33 5 1 0.05 0.28 0.32 0.03 0.22 0.24 0.06 -0.32 -0.33 6 1 0.35 0.00 0.00 0.18 0.00 0.00 -0.00 -0.01 0.11 7 1 -0.00 0.00 0.00 0.71 0.00 -0.00 -0.00 0.11 0.00 8 1 -0.05 0.28 -0.32 0.03 -0.22 0.24 -0.06 -0.32 0.33 9 1 -0.35 -0.00 0.00 0.18 0.00 -0.00 -0.00 -0.01 -0.11 10 1 -0.05 -0.28 0.32 0.03 0.22 -0.24 0.06 -0.32 0.33 7 8 9 A" A' A' Frequencies -- 913.5328 1135.1293 1211.0990 Red. masses -- 1.1878 2.0589 1.5475 Frc consts -- 0.5841 1.5631 1.3373 IR Inten -- 75.3913 12.5934 6.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 -0.14 -0.00 -0.00 0.00 -0.11 -0.02 2 6 -0.00 -0.00 0.04 0.24 0.00 0.00 -0.00 0.16 -0.00 3 6 -0.00 0.07 -0.05 -0.14 -0.00 0.00 0.00 -0.11 0.02 4 1 -0.10 -0.30 -0.14 0.06 -0.01 -0.23 0.26 0.18 -0.19 5 1 0.10 -0.30 -0.14 0.06 0.01 0.23 -0.26 0.18 -0.19 6 1 -0.00 0.07 0.40 0.37 0.00 -0.00 -0.00 -0.11 -0.41 7 1 0.00 -0.00 0.42 -0.63 -0.00 -0.00 0.00 0.17 -0.00 8 1 0.10 0.30 -0.14 0.06 -0.01 0.23 0.26 0.18 0.19 9 1 0.00 -0.07 0.40 0.37 0.00 0.00 -0.00 -0.11 0.41 10 1 -0.10 0.30 -0.14 0.06 0.01 -0.23 -0.26 0.18 0.19 10 11 12 A" A" A' Frequencies -- 1211.3770 1261.6275 1313.1686 Red. masses -- 1.8976 1.0827 1.4347 Frc consts -- 1.6406 1.0153 1.4576 IR Inten -- 261.5746 129.4757 1.3055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.11 -0.00 0.03 0.03 -0.00 -0.07 0.08 2 6 -0.00 0.00 0.20 0.00 0.00 0.05 -0.00 0.13 -0.00 3 6 -0.00 -0.09 -0.11 0.00 -0.03 0.03 -0.00 -0.07 -0.08 4 1 -0.18 -0.09 0.18 0.27 0.03 -0.35 -0.25 0.06 0.40 5 1 0.18 -0.09 0.18 -0.27 0.03 -0.35 0.25 0.06 0.40 6 1 0.00 -0.11 -0.44 -0.00 -0.04 -0.18 0.00 -0.08 -0.12 7 1 0.00 0.00 0.46 0.00 0.00 0.39 0.00 0.15 -0.00 8 1 0.18 0.09 0.18 -0.27 -0.03 -0.35 -0.25 0.06 -0.40 9 1 -0.00 0.11 -0.44 0.00 0.04 -0.18 0.00 -0.08 0.12 10 1 -0.18 0.09 0.18 0.27 -0.03 -0.35 0.25 0.06 -0.40 13 14 15 A" A" A' Frequencies -- 1380.0823 1387.1173 1430.4889 Red. masses -- 1.0505 1.2021 1.0646 Frc consts -- 1.1788 1.3627 1.2835 IR Inten -- 0.0000 0.8126 36.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.00 -0.00 0.06 -0.03 -0.03 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.10 -0.06 -0.00 0.00 3 6 -0.04 -0.00 -0.00 0.00 -0.06 -0.03 -0.03 -0.00 -0.00 4 1 0.04 0.31 0.10 0.03 0.26 0.13 0.04 0.31 0.12 5 1 0.04 -0.31 -0.10 -0.03 0.26 0.13 0.04 -0.31 -0.12 6 1 0.54 -0.00 0.00 -0.00 -0.05 0.30 0.49 0.00 0.00 7 1 0.00 -0.00 0.00 0.00 0.00 0.67 0.24 -0.00 0.00 8 1 -0.04 -0.31 0.10 -0.03 -0.26 0.13 0.04 0.31 -0.12 9 1 -0.54 0.00 0.00 0.00 0.05 0.30 0.49 0.00 -0.00 10 1 -0.04 0.31 -0.10 0.03 -0.26 0.13 0.04 -0.31 0.12 16 17 18 A' A" A" Frequencies -- 1475.9394 1546.4612 2935.7479 Red. masses -- 1.1425 1.7283 1.0459 Frc consts -- 1.4664 2.4352 5.3111 IR Inten -- 27.6888 40.4184 236.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.00 0.04 -0.10 0.00 0.01 0.04 2 6 0.00 -0.01 -0.00 -0.00 -0.00 0.20 0.00 -0.00 0.00 3 6 0.00 -0.04 -0.06 0.00 -0.04 -0.10 -0.00 -0.01 0.04 4 1 0.12 0.31 -0.01 0.12 0.23 -0.09 -0.38 0.16 -0.25 5 1 -0.12 0.31 -0.00 -0.12 0.23 -0.09 0.38 0.16 -0.25 6 1 -0.00 -0.03 0.52 -0.00 -0.03 0.43 0.00 -0.17 0.01 7 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.53 -0.00 0.00 0.01 8 1 0.12 0.31 0.01 -0.12 -0.23 -0.09 0.38 -0.16 -0.25 9 1 -0.00 -0.03 -0.52 0.00 0.03 0.43 -0.00 0.17 0.01 10 1 -0.12 0.31 0.00 0.12 -0.23 -0.09 -0.38 -0.16 -0.25 19 20 21 A" A' A' Frequencies -- 2949.2713 2949.3169 2950.7306 Red. masses -- 1.0814 1.0871 1.0496 Frc consts -- 5.5422 5.5712 5.3845 IR Inten -- 0.0001 64.4866 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.01 0.04 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.06 0.00 -0.00 -0.06 -0.00 0.00 -0.00 0.01 -0.04 4 1 0.37 -0.18 0.28 0.37 -0.18 0.28 0.38 -0.17 0.25 5 1 0.37 0.18 -0.28 0.37 0.18 -0.28 -0.38 -0.17 0.25 6 1 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.17 -0.01 7 1 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.05 0.00 8 1 -0.37 0.18 0.28 0.37 -0.18 -0.28 0.38 -0.17 -0.25 9 1 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.17 0.01 10 1 -0.37 -0.18 -0.28 0.37 0.18 0.28 -0.38 -0.17 -0.25 22 23 24 A' A" A' Frequencies -- 3120.2071 3162.7122 3168.5659 Red. masses -- 1.0927 1.0990 1.0976 Frc consts -- 6.2680 6.4769 6.4926 IR Inten -- 0.9768 9.4431 4.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.00 0.06 0.01 0.00 -0.06 -0.01 2 6 0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 3 6 -0.00 0.02 0.00 0.00 -0.06 0.01 0.00 -0.06 0.01 4 1 0.01 -0.00 0.00 -0.08 0.03 -0.05 -0.09 0.03 -0.06 5 1 -0.01 -0.00 0.00 0.08 0.03 -0.05 0.09 0.03 -0.06 6 1 0.00 -0.20 0.01 -0.00 0.69 -0.02 -0.00 0.66 -0.01 7 1 -0.00 0.96 -0.00 -0.00 -0.00 0.01 -0.00 0.28 -0.00 8 1 0.01 -0.00 -0.00 0.08 -0.03 -0.05 -0.09 0.03 0.06 9 1 0.00 -0.20 -0.01 0.00 -0.69 -0.02 -0.00 0.66 0.01 10 1 -0.01 -0.00 -0.00 -0.08 -0.03 -0.05 0.09 0.03 0.06 ------------------- - 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 -- 43.257794 212.975634 235.367479 X -0.000000 -0.000010 1.000000 Y -0.000000 1.000000 0.000010 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00227 0.40668 0.36799 Rotational constants (GHZ): 41.72060 8.47393 7.66776 1 imaginary frequencies ignored. Zero-point vibrational energy 229646.3 (Joules/Mol) 54.88678 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.65 605.17 937.82 1215.39 1264.89 (Kelvin) 1314.37 1633.20 1742.50 1742.90 1815.20 1889.36 1985.63 1995.75 2058.15 2123.55 2225.01 4223.89 4243.34 4243.41 4245.44 4489.28 4550.44 4558.86 Zero-point correction= 0.087468 (Hartree/Particle) Thermal correction to Energy= 0.091753 Thermal correction to Enthalpy= 0.092698 Thermal correction to Gibbs Free Energy= 0.061793 Sum of electronic and zero-point Energies= -118.159772 Sum of electronic and thermal Energies= -118.155486 Sum of electronic and thermal Enthalpies= -118.154542 Sum of electronic and thermal Free Energies= -118.185447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.576 13.277 65.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.206 Rotational 0.889 2.981 22.299 Vibrational 55.799 7.315 5.539 Vibration 1 0.603 1.953 3.555 Vibration 2 0.783 1.425 0.890 Q Log10(Q) Ln(Q) Total Bot 0.377744D-28 -28.422803 -65.445922 Total V=0 0.644899D+12 11.809492 27.192360 Vib (Bot) 0.204078D-39 -39.690204 -91.390073 Vib (Bot) 1 0.216286D+01 0.335028 0.771430 Vib (Bot) 2 0.417259D+00 -0.379594 -0.874047 Vib (V=0) 0.348409D+01 0.542090 1.248208 Vib (V=0) 1 0.271990D+01 0.434553 1.000595 Vib (V=0) 2 0.115123D+01 0.061164 0.140834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111042D+08 7.045486 16.222831 Rotational 0.166692D+05 4.221916 9.721321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009028 -0.000002198 0.000002598 2 6 -0.000004926 0.000005493 0.000002588 3 6 0.000002982 -0.000002198 -0.000008909 4 1 -0.000000072 -0.000004515 0.000000772 5 1 -0.000001179 0.000005679 0.000001986 6 1 -0.000005592 -0.000003563 0.000002656 7 1 0.000008099 0.000003699 -0.000004256 8 1 -0.000000677 -0.000004515 -0.000000379 9 1 -0.000005359 -0.000003563 0.000003099 10 1 -0.000002305 0.000005679 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009028 RMS 0.000004336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009826 RMS 0.000003419 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 --- -0.00078 0.00057 0.02212 0.03505 0.04477 Eigenvalues --- 0.04524 0.05002 0.08958 0.11484 0.11501 Eigenvalues --- 0.11635 0.11936 0.13198 0.15638 0.18768 Eigenvalues --- 0.30774 0.30862 0.30978 0.31576 0.34341 Eigenvalues --- 0.34862 0.35257 0.36079 0.39435 Eigenvalue 1 is -7.78D-04 should be greater than 0.000000 Eigenvector: D1 D2 D10 D7 D5 1 0.32276 0.32276 0.32276 0.32276 0.32274 D6 D11 D8 D3 D4 1 0.32274 0.32274 0.32274 0.16654 0.16654 Angle between quadratic step and forces= 68.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.02D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71153 -0.00001 0.00000 -0.00002 -0.00002 2.71151 R2 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09174 R3 2.05262 -0.00001 0.00000 -0.00002 -0.00002 2.05260 R4 2.09175 -0.00000 0.00000 -0.00001 -0.00001 2.09174 R5 2.71153 -0.00001 0.00000 -0.00002 -0.00002 2.71151 R6 2.06336 -0.00001 0.00000 -0.00003 -0.00003 2.06333 R7 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09174 R8 2.09175 -0.00000 0.00000 -0.00001 -0.00001 2.09174 R9 2.05262 -0.00001 0.00000 -0.00002 -0.00002 2.05260 A1 1.88243 -0.00000 0.00000 0.00001 0.00001 1.88244 A2 2.02009 -0.00000 0.00000 0.00002 0.00002 2.02011 A3 1.88243 0.00000 0.00000 0.00001 0.00001 1.88244 A4 1.95192 0.00000 0.00000 0.00003 0.00003 1.95195 A5 1.75480 -0.00000 0.00000 -0.00007 -0.00007 1.75473 A6 1.95195 -0.00000 0.00000 -0.00000 -0.00000 1.95195 A7 2.21168 0.00000 0.00000 0.00001 0.00001 2.21169 A8 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A9 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A10 1.88243 -0.00000 0.00000 0.00001 0.00001 1.88244 A11 1.88243 0.00000 0.00000 0.00001 0.00001 1.88244 A12 2.02009 -0.00000 0.00000 0.00002 0.00002 2.02011 A13 1.75480 -0.00000 0.00000 -0.00007 -0.00007 1.75473 A14 1.95192 0.00000 0.00000 0.00003 0.00003 1.95195 A15 1.95195 -0.00000 0.00000 -0.00000 -0.00000 1.95195 D1 -2.20074 -0.00000 0.00000 -0.00015 -0.00015 -2.20088 D2 0.94081 -0.00000 0.00000 -0.00010 -0.00010 0.94071 D3 0.00009 -0.00000 0.00000 -0.00009 -0.00009 0.00000 D4 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 D5 2.20095 0.00000 0.00000 -0.00007 -0.00007 2.20088 D6 -0.94068 0.00000 0.00000 -0.00003 -0.00003 -0.94071 D7 2.20074 0.00000 0.00000 0.00015 0.00015 2.20088 D8 -2.20095 -0.00000 0.00000 0.00007 0.00007 -2.20088 D9 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00000 D10 -0.94081 0.00000 0.00000 0.00010 0.00010 -0.94071 D11 0.94068 -0.00000 0.00000 0.00003 0.00003 0.94071 D12 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.274227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1069 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1069 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1069 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.8553 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.7429 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8552 -DE/DX = 0.0 ! ! A4 A(8,1,9) 111.8366 -DE/DX = 0.0 ! ! A5 A(8,1,10) 100.5428 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.8384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.7201 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6399 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.6399 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8553 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.8552 -DE/DX = 0.0 ! ! A12 A(2,3,6) 115.7429 -DE/DX = 0.0 ! ! A13 A(4,3,5) 100.5428 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.8366 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.8384 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -126.0929 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 53.9045 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -179.9975 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 126.1054 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -53.8972 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 126.0929 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -126.1054 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -0.0051 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -53.9045 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 53.8972 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 179.9975 -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 0.372070D+00 0.945707D+00 0.315454D+01 x -0.292631D+00 -0.743793D+00 -0.248103D+01 y -0.170768D+00 -0.434049D+00 -0.144783D+01 z 0.153758D+00 0.390813D+00 0.130361D+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 0.342515D+02 0.507555D+01 0.564731D+01 aniso 0.184253D+02 0.273035D+01 0.303793D+01 xx 0.329865D+02 0.488809D+01 0.543873D+01 yx 0.136389D+01 0.202108D+00 0.224876D+00 yy 0.271148D+02 0.401800D+01 0.447063D+01 zx 0.701634D+01 0.103971D+01 0.115684D+01 zy -0.716633D+00 -0.106194D+00 -0.118157D+00 zz 0.426533D+02 0.632057D+01 0.703258D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00130566 -0.01314803 -0.10465035 6 2.32271633 0.68347226 1.11115283 6 4.64402683 1.38042629 -0.10465035 1 5.23429964 3.23725534 0.65638351 1 6.15943755 0.15568274 0.65623994 1 4.61320959 1.37131060 -2.15702141 1 2.32277693 0.68327037 3.17451053 1 -1.51396560 1.21167405 0.65638351 1 0.03204882 -0.00378555 -2.15702141 1 -0.58912681 -1.86998833 0.65623994 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.372070D+00 0.945707D+00 0.315454D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.372070D+00 0.945707D+00 0.315454D+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 0.342515D+02 0.507555D+01 0.564731D+01 aniso 0.184253D+02 0.273035D+01 0.303793D+01 xx 0.446851D+02 0.662165D+01 0.736758D+01 yx 0.551297D+01 0.816937D+00 0.908965D+00 yy 0.279734D+02 0.414523D+01 0.461219D+01 zx 0.173135D-03 0.256560D-04 0.285461D-04 zy -0.576798D-03 -0.854727D-04 -0.951012D-04 zz 0.300961D+02 0.445978D+01 0.496217D+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) isopropyl cation\\1,1\C,0.0457205972,0.0193199 403,-0.0255350828\C,0.1363070173,-0.2760505591,1.3756905896\C,1.238840 8129,0.0193199403,2.2452068426\H,0.8467670165,0.5908317941,3.108277847 7\H,1.5386263508,-0.921813218,2.7448462351\H,2.0850894618,0.5178507988 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It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 2 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 13.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:09:23 2025.