Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395678/Gau-618717.inp" -scrdir="/scratch/webmo-1704971/395678/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 618718. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 15-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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; --------- C2H7O(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.05 B7 1.05 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 120. D2 -120. D3 -180. D4 0. D5 120. D6 60. D7 -60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.05 estimate D2E/DX2 ! ! R9 R(6,8) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(9,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 120.0 estimate D2E/DX2 ! ! D12 D(9,1,6,7) 120.0 estimate D2E/DX2 ! ! D13 D(9,1,6,8) -120.0 estimate D2E/DX2 ! ! D14 D(10,1,6,7) -120.0 estimate D2E/DX2 ! ! D15 D(10,1,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 1 0 -2.074180 0.000000 0.316667 8 1 0 -1.579205 0.857321 -1.083333 9 1 0 0.513831 -0.889981 -0.363333 10 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 H 2.098214 2.408063 3.484097 2.396720 2.396720 8 H 2.098214 3.179743 4.055975 3.171162 3.620534 9 H 1.090000 2.163046 2.488748 3.059760 2.488748 10 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 H 1.050000 0.000000 8 H 1.050000 1.714643 0.000000 9 H 2.127933 2.819976 2.819976 0.000000 10 H 2.127933 2.819976 2.213655 1.779963 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017743 0.623785 -0.028262 2 6 0 1.267708 -0.273698 0.032647 3 1 0 2.160540 0.349655 0.081455 4 1 0 1.217665 -0.906716 0.918584 5 1 0 1.309635 -0.899264 -0.858985 6 8 0 -1.210925 -0.234040 -0.095429 7 1 0 -0.932054 -1.246279 -0.085243 8 1 0 -1.824692 -0.031749 0.732139 9 1 0 0.067785 1.256803 -0.914199 10 1 0 -0.024184 1.249351 0.863370 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0583623 8.6058034 7.4548671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.7125045206 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.23D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.389570299 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.50357 -10.46414 -10.36890 -1.36834 -0.99067 Alpha occ. eigenvalues -- -0.88149 -0.84852 -0.75317 -0.72413 -0.64624 Alpha occ. eigenvalues -- -0.59988 -0.58923 -0.56710 Alpha virt. eigenvalues -- -0.25185 -0.18694 -0.15426 -0.12165 -0.11891 Alpha virt. eigenvalues -- -0.10015 -0.08195 -0.07220 -0.06337 -0.05131 Alpha virt. eigenvalues -- -0.03928 -0.02909 -0.01240 -0.00771 0.01912 Alpha virt. eigenvalues -- 0.03985 0.04895 0.05859 0.06601 0.08530 Alpha virt. eigenvalues -- 0.12304 0.20296 0.21660 0.23657 0.25155 Alpha virt. eigenvalues -- 0.26040 0.27524 0.29808 0.34139 0.38890 Alpha virt. eigenvalues -- 0.39575 0.40803 0.43066 0.44743 0.46000 Alpha virt. eigenvalues -- 0.50941 0.59143 0.66269 0.68948 0.70982 Alpha virt. eigenvalues -- 0.74489 0.76455 0.78837 0.82172 0.87810 Alpha virt. eigenvalues -- 0.97318 0.99368 1.03732 1.07452 1.09844 Alpha virt. eigenvalues -- 1.13735 1.22567 1.25873 1.30639 1.32154 Alpha virt. eigenvalues -- 1.40949 1.48345 1.53073 1.55570 1.57217 Alpha virt. eigenvalues -- 1.64782 1.72460 1.79198 1.84783 1.87207 Alpha virt. eigenvalues -- 1.95770 1.96316 1.99879 2.06686 2.13768 Alpha virt. eigenvalues -- 2.15260 2.19359 2.21473 2.23163 2.30566 Alpha virt. eigenvalues -- 2.31619 2.45094 2.47234 2.49096 2.51882 Alpha virt. eigenvalues -- 2.56315 2.63833 2.64926 2.92665 3.01254 Alpha virt. eigenvalues -- 3.03053 3.03887 3.12278 3.17544 3.19489 Alpha virt. eigenvalues -- 3.23319 3.24905 3.31983 3.34120 3.61235 Alpha virt. eigenvalues -- 3.97131 4.03012 4.04013 4.18040 4.79277 Alpha virt. eigenvalues -- 5.14411 5.24658 6.60391 6.71713 6.75750 Alpha virt. eigenvalues -- 6.88299 6.97993 23.62962 23.78503 49.54925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097671 0.193930 -0.023411 -0.038066 -0.055230 0.113518 2 C 0.193930 5.061304 0.401257 0.406765 0.428156 -0.052128 3 H -0.023411 0.401257 0.460084 -0.014021 -0.013776 0.005105 4 H -0.038066 0.406765 -0.014021 0.510331 -0.030692 0.009134 5 H -0.055230 0.428156 -0.013776 -0.030692 0.501487 -0.006701 6 O 0.113518 -0.052128 0.005105 0.009134 -0.006701 7.587012 7 H 0.003820 -0.013241 -0.000229 -0.001199 0.005638 0.311963 8 H -0.007609 0.003998 -0.000262 -0.002319 0.001405 0.308217 9 H 0.418552 -0.036387 -0.001522 0.004511 -0.005265 -0.009403 10 H 0.420176 -0.025855 -0.002789 -0.006374 0.005794 -0.049194 7 8 9 10 1 C 0.003820 -0.007609 0.418552 0.420176 2 C -0.013241 0.003998 -0.036387 -0.025855 3 H -0.000229 -0.000262 -0.001522 -0.002789 4 H -0.001199 -0.002319 0.004511 -0.006374 5 H 0.005638 0.001405 -0.005265 0.005794 6 O 0.311963 0.308217 -0.009403 -0.049194 7 H 0.322074 -0.019274 -0.000814 0.003473 8 H -0.019274 0.312025 -0.001853 0.003734 9 H -0.000814 -0.001853 0.452678 -0.024590 10 H 0.003473 0.003734 -0.024590 0.481459 Mulliken charges: 1 1 C -0.123350 2 C -0.367798 3 H 0.189564 4 H 0.161932 5 H 0.169185 6 O -0.217522 7 H 0.387789 8 H 0.401939 9 H 0.204093 10 H 0.194168 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274911 2 C 0.152883 6 O 0.572206 Electronic spatial extent (au): = 197.6754 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4419 Y= -0.8670 Z= 1.3848 Tot= 2.9381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0228 YY= -13.7339 ZZ= -16.7998 XY= 2.0242 XZ= -3.2691 YZ= 0.2206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4961 YY= -0.2151 ZZ= -3.2810 XY= 2.0242 XZ= -3.2691 YZ= 0.2206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1780 YYY= -4.1289 ZZZ= 1.1704 XYY= -4.5568 XXY= -1.3964 XXZ= 6.6756 XZZ= -4.0416 YZZ= 0.2886 YYZ= -0.4558 XYZ= -0.1801 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.8978 YYYY= -47.6357 ZZZZ= -29.2807 XXXY= 6.5762 XXXZ= -13.2072 YYYX= 7.6126 YYYZ= 0.5763 ZZZX= -3.6259 ZZZY= 0.0003 XXYY= -30.8770 XXZZ= -26.4954 YYZZ= -11.3860 XXYZ= 0.4912 YYXZ= -0.2196 ZZXY= -0.2784 N-N= 8.771250452057D+01 E-N=-5.314978354804D+02 KE= 1.545439974011D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035028439 -0.000812516 0.033827744 2 6 -0.012116255 0.000577522 -0.018796794 3 1 -0.000314729 -0.000362954 -0.000249428 4 1 0.002168989 0.002217411 0.004174059 5 1 0.002113755 -0.002312456 0.003656683 6 8 -0.038472873 0.043421713 0.004901100 7 1 0.028734254 0.001577123 -0.041603740 8 1 0.002050423 -0.044104102 0.028829807 9 1 -0.011132276 -0.000324063 -0.008204508 10 1 -0.008059727 0.000122322 -0.006534925 ------------------------------------------------------------------- Cartesian Forces: Max 0.044104102 RMS 0.019959252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052349707 RMS 0.012579171 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00369 0.03942 0.04393 0.05432 Eigenvalues --- 0.05720 0.05720 0.08716 0.12395 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.39877 RFO step: Lambda=-1.90514468D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04479689 RMS(Int)= 0.00251250 Iteration 2 RMS(Cart)= 0.00220148 RMS(Int)= 0.00151683 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00151682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01122 0.00000 -0.03686 -0.03686 2.87331 R2 2.83459 0.00987 0.00000 0.02880 0.02880 2.86339 R3 2.05980 -0.00225 0.00000 -0.00612 -0.00612 2.05368 R4 2.05980 -0.00152 0.00000 -0.00414 -0.00414 2.05566 R5 2.05980 -0.00038 0.00000 -0.00103 -0.00103 2.05877 R6 2.05980 0.00218 0.00000 0.00594 0.00594 2.06574 R7 2.05980 0.00211 0.00000 0.00575 0.00575 2.06555 R8 1.98421 -0.05042 0.00000 -0.12067 -0.12067 1.86354 R9 1.98421 -0.05235 0.00000 -0.12529 -0.12529 1.85892 A1 1.91063 0.00174 0.00000 0.00153 0.00275 1.91339 A2 1.91063 0.00725 0.00000 0.06438 0.06256 1.97319 A3 1.91063 0.00556 0.00000 0.06181 0.06022 1.97085 A4 1.91063 -0.00951 0.00000 -0.09192 -0.09199 1.81864 A5 1.91063 -0.00596 0.00000 -0.05623 -0.05666 1.85398 A6 1.91063 0.00092 0.00000 0.02043 0.01306 1.92370 A7 1.91063 -0.00275 0.00000 -0.02408 -0.02383 1.88680 A8 1.91063 0.00532 0.00000 0.03475 0.03418 1.94481 A9 1.91063 0.00428 0.00000 0.02763 0.02701 1.93765 A10 1.91063 -0.00252 0.00000 -0.02149 -0.02121 1.88943 A11 1.91063 -0.00244 0.00000 -0.02367 -0.02347 1.88716 A12 1.91063 -0.00190 0.00000 0.00686 0.00557 1.91621 A13 1.91063 0.00465 0.00000 0.03100 0.03013 1.94076 A14 1.91063 0.00954 0.00000 0.05831 0.05746 1.96810 A15 1.91063 -0.00578 0.00000 -0.02223 -0.02378 1.88685 D1 -3.14159 -0.00136 0.00000 -0.02005 -0.02022 3.12138 D2 -1.04720 -0.00287 0.00000 -0.03984 -0.04043 -1.08763 D3 1.04720 0.00068 0.00000 0.00676 0.00696 1.05416 D4 1.04720 0.00478 0.00000 0.05216 0.05350 1.10070 D5 3.14159 0.00327 0.00000 0.03238 0.03329 -3.10831 D6 -1.04720 0.00683 0.00000 0.07898 0.08068 -0.96652 D7 -1.04720 -0.00419 0.00000 -0.05013 -0.05124 -1.09844 D8 1.04720 -0.00570 0.00000 -0.06992 -0.07146 0.97574 D9 3.14159 -0.00215 0.00000 -0.02332 -0.02406 3.11753 D10 -0.00000 -0.00055 0.00000 0.00185 0.00122 0.00122 D11 2.09440 0.00105 0.00000 0.02932 0.02949 2.12388 D12 2.09440 0.00356 0.00000 0.02535 0.02347 2.11786 D13 -2.09440 0.00517 0.00000 0.05282 0.05173 -2.04266 D14 -2.09440 -0.00478 0.00000 -0.04035 -0.03903 -2.13342 D15 0.00000 -0.00317 0.00000 -0.01288 -0.01076 -0.01076 Item Value Threshold Converged? Maximum Force 0.052350 0.000450 NO RMS Force 0.012579 0.000300 NO Maximum Displacement 0.151298 0.001800 NO RMS Displacement 0.044914 0.001200 NO Predicted change in Energy=-1.040099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019489 0.016253 0.030890 2 6 0 -0.003562 0.003098 1.551151 3 1 0 1.026534 -0.018225 1.905206 4 1 0 -0.484634 0.899536 1.951058 5 1 0 -0.511150 -0.888638 1.927847 6 8 0 -1.399811 0.017159 -0.499711 7 1 0 -2.055762 0.010243 0.236603 8 1 0 -1.591471 0.793469 -1.072659 9 1 0 0.463052 -0.879422 -0.395801 10 1 0 0.497378 0.903847 -0.377919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520493 0.000000 3 H 2.128001 1.089453 0.000000 4 H 2.172873 1.093141 1.768620 0.000000 5 H 2.167684 1.093042 1.767089 1.788522 0.000000 6 O 1.515239 2.481077 3.416434 2.760871 2.739201 7 H 2.085431 2.437132 3.505081 2.489707 2.460512 8 H 2.101684 3.167099 4.047280 3.221677 3.605498 9 H 1.086760 2.187965 2.520675 3.093631 2.519622 10 H 1.087807 2.187144 2.518507 2.527549 3.089772 6 7 8 9 10 6 O 0.000000 7 H 0.986143 0.000000 8 H 0.983698 1.594734 0.000000 9 H 2.070003 2.745153 2.734550 0.000000 10 H 2.097707 2.773930 2.204118 1.783689 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037507 0.621036 -0.021433 2 6 0 1.267343 -0.271674 0.028271 3 1 0 2.149089 0.367739 0.052417 4 1 0 1.272023 -0.895492 0.925927 5 1 0 1.329558 -0.903265 -0.861652 6 8 0 -1.210884 -0.235374 -0.084927 7 1 0 -0.985334 -1.195367 -0.080580 8 1 0 -1.828951 -0.063128 0.660718 9 1 0 -0.010631 1.229555 -0.920563 10 1 0 -0.067785 1.246784 0.862126 --------------------------------------------------------------------- Rotational constants (GHZ): 30.6953141 8.5828405 7.4525799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 88.2735668961 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.16D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.001011 -0.001741 -0.001933 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.401496089 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020992810 -0.001844493 0.015863426 2 6 -0.006991246 0.000346658 -0.009663249 3 1 0.001201310 -0.000269362 0.000456683 4 1 0.001680864 0.000058297 0.000591617 5 1 0.001570682 -0.000221605 0.000755596 6 8 -0.016946870 0.009784959 -0.000367073 7 1 0.003683733 -0.001662236 -0.006349451 8 1 0.000416344 -0.006618782 0.001749266 9 1 -0.002702937 -0.000154242 -0.001492405 10 1 -0.002904690 0.000580806 -0.001544410 ------------------------------------------------------------------- Cartesian Forces: Max 0.020992810 RMS 0.006717137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013773828 RMS 0.003205248 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-02 DEPred=-1.04D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8414D-01 Trust test= 1.15D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.03374 0.04398 0.04999 Eigenvalues --- 0.05332 0.05799 0.09119 0.12407 0.15700 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.21848 Eigenvalues --- 0.26471 0.30359 0.34796 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.39840 0.41923 RFO step: Lambda=-1.26998013D-03 EMin= 2.36833674D-03 Quartic linear search produced a step of 0.21104. Iteration 1 RMS(Cart)= 0.02313647 RMS(Int)= 0.00094813 Iteration 2 RMS(Cart)= 0.00062819 RMS(Int)= 0.00070637 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00070637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87331 -0.00782 -0.00778 -0.02606 -0.03384 2.83947 R2 2.86339 0.01377 0.00608 0.04602 0.05209 2.91548 R3 2.05368 -0.00039 -0.00129 -0.00024 -0.00153 2.05215 R4 2.05566 -0.00022 -0.00087 -0.00001 -0.00089 2.05477 R5 2.05877 0.00129 -0.00022 0.00466 0.00444 2.06321 R6 2.06574 -0.00048 0.00125 -0.00273 -0.00148 2.06426 R7 2.06555 -0.00029 0.00121 -0.00205 -0.00084 2.06471 R8 1.86354 -0.00718 -0.02547 -0.00025 -0.02571 1.83783 R9 1.85892 -0.00632 -0.02644 0.00317 -0.02327 1.83565 A1 1.91339 0.00029 0.00058 -0.00190 -0.00096 1.91243 A2 1.97319 0.00133 0.01320 0.00341 0.01601 1.98920 A3 1.97085 0.00154 0.01271 0.00339 0.01553 1.98638 A4 1.81864 -0.00187 -0.01941 -0.00010 -0.01949 1.79914 A5 1.85398 -0.00201 -0.01196 -0.01333 -0.02532 1.82865 A6 1.92370 0.00022 0.00276 0.00695 0.00755 1.93125 A7 1.88680 -0.00077 -0.00503 -0.00530 -0.01024 1.87656 A8 1.94481 0.00118 0.00721 0.00391 0.01087 1.95568 A9 1.93765 0.00131 0.00570 0.00619 0.01164 1.94928 A10 1.88943 -0.00075 -0.00448 -0.00540 -0.00978 1.87965 A11 1.88716 -0.00093 -0.00495 -0.00688 -0.01176 1.87540 A12 1.91621 -0.00017 0.00118 0.00661 0.00728 1.92349 A13 1.94076 0.00234 0.00636 0.02681 0.03168 1.97245 A14 1.96810 0.00251 0.01213 0.02170 0.03237 2.00046 A15 1.88685 -0.00071 -0.00502 0.02864 0.02125 1.90811 D1 3.12138 -0.00010 -0.00427 -0.00208 -0.00638 3.11500 D2 -1.08763 -0.00081 -0.00853 -0.00973 -0.01845 -1.10608 D3 1.05416 0.00075 0.00147 0.00597 0.00756 1.06171 D4 1.10070 0.00124 0.01129 -0.00277 0.00891 1.10961 D5 -3.10831 0.00053 0.00702 -0.01042 -0.00317 -3.11147 D6 -0.96652 0.00209 0.01703 0.00528 0.02284 -0.94368 D7 -1.09844 -0.00146 -0.01081 -0.01796 -0.02912 -1.12755 D8 0.97574 -0.00217 -0.01508 -0.02560 -0.04119 0.93455 D9 3.11753 -0.00061 -0.00508 -0.00990 -0.01518 3.10235 D10 0.00122 -0.00113 0.00026 -0.03470 -0.03504 -0.03382 D11 2.12388 0.00146 0.00622 0.03758 0.04433 2.16822 D12 2.11786 -0.00048 0.00495 -0.03172 -0.02775 2.09011 D13 -2.04266 0.00211 0.01092 0.04056 0.05162 -1.99105 D14 -2.13342 -0.00193 -0.00824 -0.02963 -0.03797 -2.17139 D15 -0.01076 0.00066 -0.00227 0.04265 0.04140 0.03064 Item Value Threshold Converged? Maximum Force 0.013774 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.063072 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-1.255127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033445 0.021792 0.050868 2 6 0 0.000716 0.003339 1.552981 3 1 0 1.033965 -0.033530 1.903797 4 1 0 -0.457615 0.905539 1.964337 5 1 0 -0.506923 -0.885619 1.934857 6 8 0 -1.408581 0.035333 -0.497428 7 1 0 -2.082100 -0.000462 0.203227 8 1 0 -1.606802 0.773874 -1.096469 9 1 0 0.456532 -0.874812 -0.392291 10 1 0 0.497427 0.911868 -0.367212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502584 0.000000 3 H 2.106525 1.091804 0.000000 4 H 2.164143 1.092358 1.763612 0.000000 5 H 2.159817 1.092599 1.761067 1.792079 0.000000 6 O 1.542807 2.488237 3.425881 2.778828 2.752662 7 H 2.121141 2.481929 3.550055 2.561503 2.502643 8 H 2.138322 3.193341 4.077640 3.272079 3.626649 9 H 1.085952 2.182431 2.512609 3.091765 2.518726 10 H 1.087338 2.181579 2.517763 2.519577 3.088559 6 7 8 9 10 6 O 0.000000 7 H 0.972536 0.000000 8 H 0.971383 1.585785 0.000000 9 H 2.077995 2.750233 2.733382 0.000000 10 H 2.101937 2.794943 2.231286 1.787323 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064009 0.621979 -0.023789 2 6 0 1.264203 -0.280496 0.029415 3 1 0 2.152527 0.354201 0.038158 4 1 0 1.280924 -0.887582 0.937387 5 1 0 1.327488 -0.920597 -0.853783 6 8 0 -1.221254 -0.229816 -0.076682 7 1 0 -1.043289 -1.185709 -0.097240 8 1 0 -1.863426 -0.037414 0.626297 9 1 0 0.000660 1.219005 -0.928685 10 1 0 -0.054126 1.247726 0.857567 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7950027 8.4996325 7.3862849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 88.1104144452 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.003248 0.000078 0.005076 Ang= 0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.402870795 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011517987 -0.000215808 0.005474028 2 6 -0.004181091 0.000365712 -0.002080971 3 1 0.000729726 -0.000251906 0.000166987 4 1 0.000806740 -0.000118555 0.000306049 5 1 0.000764196 -0.000086685 0.000441955 6 8 -0.002912712 -0.001205347 -0.001756259 7 1 -0.002532063 -0.000893503 0.002577376 8 1 -0.000364399 0.002243876 -0.003205775 9 1 -0.001953103 -0.000398505 -0.001057541 10 1 -0.001875280 0.000560723 -0.000865849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011517987 RMS 0.002821239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278547 RMS 0.001465742 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-03 DEPred=-1.26D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5911D-01 Trust test= 1.10D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.02716 0.04349 0.04543 Eigenvalues --- 0.05137 0.05845 0.08782 0.12371 0.15658 Eigenvalues --- 0.16000 0.16000 0.16014 0.16185 0.21778 Eigenvalues --- 0.24307 0.29544 0.34793 0.34813 0.34813 Eigenvalues --- 0.34814 0.34831 0.39887 0.53272 RFO step: Lambda=-5.04761991D-04 EMin= 2.36795253D-03 Quartic linear search produced a step of 0.38597. Iteration 1 RMS(Cart)= 0.02111561 RMS(Int)= 0.00062125 Iteration 2 RMS(Cart)= 0.00041131 RMS(Int)= 0.00042916 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00042916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83947 -0.00112 -0.01306 0.00075 -0.01231 2.82716 R2 2.91548 0.00628 0.02011 0.01581 0.03592 2.95140 R3 2.05215 -0.00000 -0.00059 0.00013 -0.00046 2.05169 R4 2.05477 -0.00001 -0.00034 0.00003 -0.00031 2.05446 R5 2.06321 0.00075 0.00171 0.00192 0.00364 2.06685 R6 2.06426 -0.00032 -0.00057 -0.00074 -0.00131 2.06295 R7 2.06471 -0.00013 -0.00032 -0.00015 -0.00047 2.06424 R8 1.83783 0.00364 -0.00992 0.01381 0.00388 1.84171 R9 1.83565 0.00376 -0.00898 0.01353 0.00455 1.84019 A1 1.91243 -0.00019 -0.00037 -0.00749 -0.00765 1.90478 A2 1.98920 0.00095 0.00618 0.01224 0.01785 2.00705 A3 1.98638 0.00096 0.00599 0.01338 0.01883 2.00521 A4 1.79914 -0.00126 -0.00752 -0.02147 -0.02889 1.77025 A5 1.82865 -0.00105 -0.00977 -0.01591 -0.02557 1.80309 A6 1.93125 0.00016 0.00292 0.01246 0.01417 1.94542 A7 1.87656 -0.00054 -0.00395 -0.00679 -0.01070 1.86586 A8 1.95568 0.00066 0.00420 0.00639 0.01043 1.96612 A9 1.94928 0.00072 0.00449 0.00589 0.01022 1.95950 A10 1.87965 -0.00029 -0.00377 -0.00390 -0.00762 1.87203 A11 1.87540 -0.00046 -0.00454 -0.00656 -0.01105 1.86435 A12 1.92349 -0.00020 0.00281 0.00370 0.00621 1.92969 A13 1.97245 0.00028 0.01223 0.00375 0.01503 1.98748 A14 2.00046 0.00011 0.01249 0.00257 0.01414 2.01460 A15 1.90811 0.00039 0.00820 0.01085 0.01763 1.92574 D1 3.11500 -0.00019 -0.00246 -0.02209 -0.02455 3.09045 D2 -1.10608 -0.00050 -0.00712 -0.02744 -0.03465 -1.14074 D3 1.06171 0.00029 0.00292 -0.01326 -0.01026 1.05146 D4 1.10961 0.00093 0.00344 0.00228 0.00598 1.11559 D5 -3.11147 0.00063 -0.00122 -0.00307 -0.00412 -3.11560 D6 -0.94368 0.00141 0.00882 0.01111 0.02027 -0.92340 D7 -1.12755 -0.00104 -0.01124 -0.03883 -0.05032 -1.17787 D8 0.93455 -0.00135 -0.01590 -0.04418 -0.06043 0.87412 D9 3.10235 -0.00056 -0.00586 -0.03000 -0.03603 3.06632 D10 -0.03382 -0.00030 -0.01352 0.01957 0.00571 -0.02811 D11 2.16822 0.00058 0.01711 0.04022 0.05765 2.22586 D12 2.09011 0.00001 -0.01071 0.01814 0.00700 2.09710 D13 -1.99105 0.00090 0.01992 0.03880 0.05893 -1.93211 D14 -2.17139 -0.00072 -0.01465 0.01705 0.00220 -2.16919 D15 0.03064 0.00016 0.01598 0.03771 0.05413 0.08478 Item Value Threshold Converged? Maximum Force 0.006279 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.066138 0.001800 NO RMS Displacement 0.021151 0.001200 NO Predicted change in Energy=-3.496816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048293 0.030211 0.063059 2 6 0 0.001806 0.003126 1.558161 3 1 0 1.036558 -0.055780 1.907529 4 1 0 -0.431905 0.910957 1.981797 5 1 0 -0.511736 -0.881963 1.940416 6 8 0 -1.410602 0.039003 -0.494445 7 1 0 -2.097070 0.000853 0.196303 8 1 0 -1.610516 0.747877 -1.131468 9 1 0 0.450039 -0.865992 -0.399744 10 1 0 0.485197 0.929028 -0.364941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496069 0.000000 3 H 2.094309 1.093728 0.000000 4 H 2.165146 1.091664 1.759682 0.000000 5 H 2.161055 1.092349 1.755242 1.795174 0.000000 6 O 1.561814 2.491862 3.430315 2.801772 2.754031 7 H 2.149697 2.501988 3.570872 2.605582 2.516859 8 H 2.166468 3.223094 4.109546 3.332887 3.646939 9 H 1.085710 2.188531 2.514748 3.099534 2.530141 10 H 1.087172 2.188443 2.537315 2.519639 3.096487 6 7 8 9 10 6 O 0.000000 7 H 0.974590 0.000000 8 H 0.973789 1.599298 0.000000 9 H 2.071225 2.755804 2.717697 0.000000 10 H 2.098326 2.800823 2.238837 1.795702 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078322 0.627011 -0.023748 2 6 0 1.264194 -0.283513 0.029891 3 1 0 2.154207 0.351877 0.009961 4 1 0 1.304091 -0.868047 0.951009 5 1 0 1.323447 -0.937963 -0.842698 6 8 0 -1.225000 -0.232150 -0.073327 7 1 0 -1.063636 -1.193193 -0.086876 8 1 0 -1.897131 -0.011236 0.595778 9 1 0 -0.012605 1.208633 -0.936006 10 1 0 -0.063470 1.246147 0.858584 --------------------------------------------------------------------- Rotational constants (GHZ): 30.6617027 8.4457167 7.3327414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.8468219602 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.10D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.004448 -0.000294 0.000957 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.403255789 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002881668 0.000169761 -0.000013803 2 6 0.000031048 0.000204406 0.000581363 3 1 0.000310420 -0.000115922 0.000180287 4 1 -0.000037211 -0.000110386 -0.000374950 5 1 0.000085868 -0.000066229 -0.000310574 6 8 -0.003191224 -0.001042766 -0.001229445 7 1 -0.000586378 0.000475078 0.000492148 8 1 -0.000183159 0.000497427 -0.000381401 9 1 0.000390640 0.000033004 0.000425970 10 1 0.000298329 -0.000044372 0.000630406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191224 RMS 0.000893736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098815 RMS 0.000715344 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.85D-04 DEPred=-3.50D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7306D-01 Trust test= 1.10D+00 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00345 0.02672 0.04312 0.04597 Eigenvalues --- 0.04972 0.05895 0.09255 0.12275 0.15439 Eigenvalues --- 0.16000 0.16000 0.16014 0.16200 0.20659 Eigenvalues --- 0.22378 0.29641 0.34791 0.34813 0.34813 Eigenvalues --- 0.34819 0.34833 0.39897 0.45094 RFO step: Lambda=-1.17884141D-04 EMin= 2.38297650D-03 Quartic linear search produced a step of 0.11794. Iteration 1 RMS(Cart)= 0.01593669 RMS(Int)= 0.00027427 Iteration 2 RMS(Cart)= 0.00027184 RMS(Int)= 0.00003197 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82716 0.00007 -0.00145 -0.00211 -0.00357 2.82359 R2 2.95140 0.00410 0.00424 0.01826 0.02250 2.97390 R3 2.05169 -0.00006 -0.00005 -0.00037 -0.00042 2.05128 R4 2.05446 -0.00016 -0.00004 -0.00063 -0.00066 2.05379 R5 2.06685 0.00036 0.00043 0.00149 0.00192 2.06876 R6 2.06295 -0.00022 -0.00015 -0.00075 -0.00091 2.06204 R7 2.06424 -0.00010 -0.00006 -0.00028 -0.00034 2.06390 R8 1.84171 0.00074 0.00046 -0.00021 0.00025 1.84196 R9 1.84019 0.00065 0.00054 -0.00041 0.00012 1.84032 A1 1.90478 -0.00034 -0.00090 -0.00128 -0.00216 1.90261 A2 2.00705 -0.00032 0.00211 -0.00213 -0.00008 2.00697 A3 2.00521 -0.00027 0.00222 -0.00181 0.00036 2.00557 A4 1.77025 0.00049 -0.00341 0.00230 -0.00110 1.76915 A5 1.80309 0.00046 -0.00302 0.00227 -0.00073 1.80236 A6 1.94542 0.00015 0.00167 0.00157 0.00312 1.94854 A7 1.86586 0.00024 -0.00126 0.00096 -0.00030 1.86556 A8 1.96612 -0.00036 0.00123 -0.00106 0.00016 1.96627 A9 1.95950 -0.00039 0.00121 -0.00192 -0.00073 1.95877 A10 1.87203 0.00015 -0.00090 0.00117 0.00028 1.87231 A11 1.86435 0.00004 -0.00130 -0.00119 -0.00249 1.86186 A12 1.92969 0.00036 0.00073 0.00213 0.00284 1.93253 A13 1.98748 0.00004 0.00177 0.00019 0.00191 1.98940 A14 2.01460 -0.00004 0.00167 -0.00003 0.00159 2.01619 A15 1.92574 -0.00016 0.00208 -0.00311 -0.00110 1.92464 D1 3.09045 -0.00002 -0.00290 0.00503 0.00213 3.09258 D2 -1.14074 0.00011 -0.00409 0.00646 0.00237 -1.13837 D3 1.05146 -0.00000 -0.00121 0.00694 0.00573 1.05719 D4 1.11559 -0.00023 0.00071 0.00423 0.00496 1.12055 D5 -3.11560 -0.00009 -0.00049 0.00567 0.00520 -3.11040 D6 -0.92340 -0.00021 0.00239 0.00614 0.00856 -0.91484 D7 -1.17787 0.00016 -0.00594 0.00592 -0.00004 -1.17791 D8 0.87412 0.00029 -0.00713 0.00736 0.00020 0.87432 D9 3.06632 0.00017 -0.00425 0.00783 0.00356 3.06988 D10 -0.02811 0.00025 0.00067 0.04131 0.04197 0.01386 D11 2.22586 0.00001 0.00680 0.03693 0.04374 2.26960 D12 2.09710 -0.00000 0.00083 0.03951 0.04031 2.13741 D13 -1.93211 -0.00025 0.00695 0.03512 0.04209 -1.89003 D14 -2.16919 0.00049 0.00026 0.04280 0.04305 -2.12614 D15 0.08478 0.00024 0.00638 0.03841 0.04482 0.12960 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.061336 0.001800 NO RMS Displacement 0.015933 0.001200 NO Predicted change in Energy=-6.204125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051583 0.031979 0.066917 2 6 0 0.004674 -0.000179 1.560016 3 1 0 1.040629 -0.055073 1.909649 4 1 0 -0.433771 0.903511 1.986386 5 1 0 -0.501440 -0.890967 1.938413 6 8 0 -1.419455 0.038381 -0.492190 7 1 0 -2.106225 0.033311 0.199476 8 1 0 -1.613311 0.724861 -1.155181 9 1 0 0.453471 -0.862463 -0.398640 10 1 0 0.483908 0.933959 -0.358179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494182 0.000000 3 H 2.093191 1.094742 0.000000 4 H 2.163214 1.091183 1.760291 0.000000 5 H 2.158740 1.092171 1.754287 1.796394 0.000000 6 O 1.573721 2.498236 3.439416 2.804169 2.759397 7 H 2.161876 2.511590 3.582624 2.597576 2.540379 8 H 2.178414 3.242816 4.128545 3.360458 3.662988 9 H 1.085488 2.186615 2.514922 3.097452 2.524774 10 H 1.086820 2.186721 2.535974 2.517944 3.094446 6 7 8 9 10 6 O 0.000000 7 H 0.974721 0.000000 8 H 0.973854 1.598844 0.000000 9 H 2.080414 2.777084 2.713585 0.000000 10 H 2.107797 2.798381 2.253279 1.797136 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085612 0.628978 -0.020772 2 6 0 1.265489 -0.286479 0.028268 3 1 0 2.159237 0.345553 0.013808 4 1 0 1.301272 -0.877382 0.944911 5 1 0 1.324124 -0.932369 -0.850496 6 8 0 -1.230030 -0.232840 -0.075107 7 1 0 -1.074542 -1.194892 -0.056135 8 1 0 -1.917963 0.010581 0.569785 9 1 0 -0.003802 1.213464 -0.931083 10 1 0 -0.054693 1.242767 0.865093 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5992490 8.3978219 7.2867623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6606181764 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.10D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000657 0.000339 0.001652 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.403347065 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116621 0.000489133 -0.000800731 2 6 0.000099220 -0.000422449 0.000996552 3 1 -0.000053654 0.000100663 -0.000179570 4 1 -0.000110243 0.000052830 -0.000097774 5 1 -0.000128755 0.000073863 -0.000157487 6 8 -0.000828552 -0.001416775 -0.000214793 7 1 -0.000168256 0.000575180 0.000478653 8 1 0.000127872 0.000445861 -0.000347091 9 1 -0.000078478 -0.000050944 0.000009973 10 1 0.000024224 0.000152638 0.000312269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416775 RMS 0.000490554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840359 RMS 0.000265263 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.13D-05 DEPred=-6.20D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2417D-01 Trust test= 1.47D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00239 0.02907 0.04227 0.04554 Eigenvalues --- 0.05053 0.05956 0.09333 0.12245 0.15786 Eigenvalues --- 0.15995 0.16000 0.16013 0.16264 0.21452 Eigenvalues --- 0.26248 0.28625 0.34808 0.34812 0.34814 Eigenvalues --- 0.34836 0.35099 0.39929 0.42324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.52710794D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.04152334 RMS(Int)= 0.00213510 Iteration 2 RMS(Cart)= 0.00214449 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00001926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82359 0.00057 -0.00713 0.00409 -0.00304 2.82055 R2 2.97390 0.00084 0.04500 -0.01331 0.03169 3.00559 R3 2.05128 0.00001 -0.00084 0.00039 -0.00045 2.05082 R4 2.05379 0.00001 -0.00133 0.00074 -0.00059 2.05320 R5 2.06876 -0.00011 0.00383 -0.00202 0.00181 2.07057 R6 2.06204 0.00005 -0.00182 0.00100 -0.00081 2.06123 R7 2.06390 -0.00006 -0.00067 -0.00003 -0.00070 2.06320 R8 1.84196 0.00046 0.00049 0.00103 0.00152 1.84347 R9 1.84032 0.00053 0.00025 0.00172 0.00197 1.84229 A1 1.90261 -0.00048 -0.00433 -0.00354 -0.00788 1.89473 A2 2.00697 0.00000 -0.00017 0.00165 0.00141 2.00838 A3 2.00557 -0.00002 0.00071 0.00274 0.00341 2.00898 A4 1.76915 0.00013 -0.00220 -0.00478 -0.00699 1.76216 A5 1.80236 0.00031 -0.00146 -0.00023 -0.00168 1.80067 A6 1.94854 0.00008 0.00625 0.00250 0.00871 1.95726 A7 1.86556 -0.00014 -0.00060 -0.00252 -0.00313 1.86243 A8 1.96627 -0.00014 0.00031 -0.00041 -0.00010 1.96617 A9 1.95877 -0.00014 -0.00146 0.00109 -0.00037 1.95840 A10 1.87231 0.00013 0.00055 -0.00038 0.00018 1.87248 A11 1.86186 0.00022 -0.00499 0.00435 -0.00064 1.86122 A12 1.93253 0.00010 0.00567 -0.00192 0.00375 1.93628 A13 1.98940 -0.00029 0.00383 -0.00653 -0.00272 1.98667 A14 2.01619 -0.00035 0.00318 -0.00681 -0.00365 2.01253 A15 1.92464 0.00016 -0.00221 -0.00117 -0.00342 1.92122 D1 3.09258 -0.00003 0.00426 -0.00520 -0.00093 3.09166 D2 -1.13837 -0.00003 0.00474 -0.00748 -0.00273 -1.14110 D3 1.05719 -0.00013 0.01146 -0.00952 0.00195 1.05914 D4 1.12055 0.00012 0.00993 0.00211 0.01205 1.13260 D5 -3.11040 0.00012 0.01040 -0.00017 0.01024 -3.10016 D6 -0.91484 0.00002 0.01713 -0.00222 0.01492 -0.89992 D7 -1.17791 0.00003 -0.00008 -0.00624 -0.00633 -1.18424 D8 0.87432 0.00002 0.00039 -0.00852 -0.00814 0.86619 D9 3.06988 -0.00007 0.00712 -0.01056 -0.00346 3.06642 D10 0.01386 0.00038 0.08393 0.04403 0.12794 0.14180 D11 2.26960 -0.00001 0.08748 0.02935 0.11683 2.38643 D12 2.13741 0.00023 0.08062 0.04182 0.12245 2.25987 D13 -1.89003 -0.00016 0.08417 0.02713 0.11134 -1.77869 D14 -2.12614 0.00047 0.08609 0.04273 0.12881 -1.99734 D15 0.12960 0.00008 0.08964 0.02805 0.11769 0.24729 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.170470 0.001800 NO RMS Displacement 0.041528 0.001200 NO Predicted change in Energy=-8.290016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056480 0.038662 0.073461 2 6 0 0.008687 -0.009894 1.564477 3 1 0 1.046926 -0.055779 1.911628 4 1 0 -0.439381 0.884248 1.999778 5 1 0 -0.484147 -0.911988 1.932397 6 8 0 -1.434089 0.031090 -0.481342 7 1 0 -2.113397 0.123520 0.212664 8 1 0 -1.611334 0.655819 -1.208474 9 1 0 0.458559 -0.849677 -0.402934 10 1 0 0.471758 0.951321 -0.344988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 H 2.090158 1.095700 0.000000 4 H 2.161386 1.090753 1.760833 0.000000 5 H 2.156770 1.091799 1.754340 1.798057 0.000000 6 O 1.590491 2.503729 3.448085 2.805937 2.760059 7 H 2.175993 2.519611 3.592530 2.564140 2.585385 8 H 2.192224 3.279771 4.160259 3.423235 3.686956 9 H 1.085249 2.185938 2.516673 3.096097 2.519196 10 H 1.086509 2.187332 2.537200 2.516466 3.093890 6 7 8 9 10 6 O 0.000000 7 H 0.975524 0.000000 8 H 0.974896 1.598450 0.000000 9 H 2.089022 2.817983 2.683257 0.000000 10 H 2.120771 2.771147 2.274248 1.801978 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094488 0.633260 -0.011260 2 6 0 1.267436 -0.289154 0.022121 3 1 0 2.163892 0.340848 0.017376 4 1 0 1.300876 -0.893576 0.929479 5 1 0 1.322920 -0.918560 -0.868269 6 8 0 -1.233670 -0.238984 -0.080901 7 1 0 -1.083368 -1.195782 0.035687 8 1 0 -1.958814 0.058947 0.498604 9 1 0 0.000452 1.225068 -0.916073 10 1 0 -0.048141 1.230288 0.885242 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4738297 8.3483018 7.2292078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.4130349718 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.11D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001518 0.000455 0.001410 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.403489909 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002145324 0.000695214 -0.001683389 2 6 0.000553476 -0.001082866 0.000748908 3 1 -0.000392251 0.000329823 -0.000276843 4 1 -0.000156956 0.000237090 0.000213477 5 1 -0.000304596 0.000201211 -0.000049431 6 8 0.001383851 -0.001033984 0.001035213 7 1 0.000576625 0.000718218 -0.000074527 8 1 0.000430374 -0.000270810 0.000138088 9 1 -0.000082317 0.000032836 -0.000285633 10 1 0.000137118 0.000173268 0.000234138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145324 RMS 0.000728953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620989 RMS 0.000504669 Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.43D-04 DEPred=-8.29D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 8.9868D-01 Trust test= 1.72D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00239 0.02646 0.04595 0.04791 Eigenvalues --- 0.05009 0.06001 0.09434 0.12167 0.15726 Eigenvalues --- 0.15992 0.16007 0.16072 0.16258 0.21534 Eigenvalues --- 0.27967 0.34531 0.34806 0.34813 0.34819 Eigenvalues --- 0.34834 0.39745 0.40308 0.78700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.69349739D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.03650 -1.96350 Iteration 1 RMS(Cart)= 0.06991183 RMS(Int)= 0.06221116 Iteration 2 RMS(Cart)= 0.05490265 RMS(Int)= 0.00370342 Iteration 3 RMS(Cart)= 0.00369819 RMS(Int)= 0.00017988 Iteration 4 RMS(Cart)= 0.00001603 RMS(Int)= 0.00017942 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 0.00066 -0.01309 0.00489 -0.00820 2.81235 R2 3.00559 -0.00262 0.10756 -0.01636 0.09120 3.09679 R3 2.05082 0.00007 -0.00173 0.00042 -0.00131 2.04951 R4 2.05320 0.00011 -0.00248 0.00067 -0.00181 2.05139 R5 2.07057 -0.00047 0.00739 -0.00205 0.00534 2.07591 R6 2.06123 0.00034 -0.00341 0.00108 -0.00233 2.05889 R7 2.06320 -0.00005 -0.00207 0.00006 -0.00201 2.06119 R8 1.84347 -0.00039 0.00352 0.00131 0.00483 1.84830 R9 1.84229 -0.00035 0.00418 0.00163 0.00581 1.84810 A1 1.89473 -0.00051 -0.02001 -0.00230 -0.02243 1.87230 A2 2.00838 0.00013 0.00266 0.00076 0.00268 2.01106 A3 2.00898 0.00004 0.00752 0.00158 0.00874 2.01772 A4 1.76216 -0.00000 -0.01614 -0.00300 -0.01929 1.74287 A5 1.80067 0.00037 -0.00480 0.00129 -0.00340 1.79728 A6 1.95726 -0.00005 0.02356 0.00083 0.02406 1.98131 A7 1.86243 -0.00018 -0.00684 -0.00129 -0.00816 1.85427 A8 1.96617 0.00008 0.00010 -0.00053 -0.00044 1.96573 A9 1.95840 -0.00001 -0.00218 0.00057 -0.00164 1.95675 A10 1.87248 -0.00004 0.00089 -0.00035 0.00052 1.87301 A11 1.86122 0.00029 -0.00618 0.00411 -0.00212 1.85910 A12 1.93628 -0.00013 0.01307 -0.00221 0.01085 1.94713 A13 1.98667 -0.00053 -0.00169 -0.00647 -0.00835 1.97832 A14 2.01253 -0.00041 -0.00419 -0.00632 -0.01069 2.00184 A15 1.92122 0.00031 -0.00901 -0.00151 -0.01081 1.91041 D1 3.09166 -0.00002 0.00233 -0.00481 -0.00243 3.08922 D2 -1.14110 -0.00014 -0.00082 -0.00634 -0.00712 -1.14822 D3 1.05914 -0.00026 0.01515 -0.00930 0.00588 1.06501 D4 1.13260 0.00023 0.03383 -0.00004 0.03389 1.16649 D5 -3.10016 0.00012 0.03069 -0.00157 0.02920 -3.07095 D6 -0.89992 0.00000 0.04665 -0.00453 0.04220 -0.85772 D7 -1.18424 0.00013 -0.01274 -0.00381 -0.01667 -1.20091 D8 0.86619 0.00001 -0.01589 -0.00535 -0.02136 0.84483 D9 3.06642 -0.00011 0.00008 -0.00830 -0.00836 3.05806 D10 0.14180 0.00051 0.33828 0.03707 0.37514 0.51695 D11 2.38643 0.00007 0.31954 0.02272 0.34218 2.72861 D12 2.25987 0.00044 0.32406 0.03541 0.35963 2.61950 D13 -1.77869 0.00000 0.30531 0.02106 0.32667 -1.45202 D14 -1.99734 0.00051 0.34213 0.03566 0.37763 -1.61970 D15 0.24729 0.00006 0.32338 0.02131 0.34467 0.59196 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.506169 0.001800 NO RMS Displacement 0.121659 0.001200 NO Predicted change in Energy=-2.001183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067872 0.062769 0.094199 2 6 0 0.022688 -0.037882 1.578337 3 1 0 1.067553 -0.063148 1.916534 4 1 0 -0.447731 0.828011 2.043081 5 1 0 -0.434209 -0.970075 1.912944 6 8 0 -1.479493 0.020605 -0.443750 7 1 0 -2.121821 0.391372 0.193891 8 1 0 -1.618346 0.429616 -1.321168 9 1 0 0.465700 -0.807565 -0.416204 10 1 0 0.437851 1.003617 -0.301197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 H 2.082335 1.098525 0.000000 4 H 2.156290 1.089519 1.762459 0.000000 5 H 2.150974 1.090735 1.754371 1.802840 0.000000 6 O 1.638751 2.519683 3.473527 2.810830 2.761896 7 H 2.216456 2.588411 3.653244 2.532338 2.767077 8 H 2.231854 3.364324 4.235514 3.584303 3.717633 9 H 1.084555 2.183315 2.521517 3.091529 2.502235 10 H 1.085549 2.188544 2.540244 2.512117 3.091662 6 7 8 9 10 6 O 0.000000 7 H 0.978080 0.000000 8 H 0.977973 1.596982 0.000000 9 H 2.114332 2.916322 2.587049 0.000000 10 H 2.159361 2.678036 2.365960 1.815044 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121543 0.643263 0.020485 2 6 0 1.273251 -0.299072 0.000231 3 1 0 2.178976 0.322189 0.021556 4 1 0 1.302122 -0.944663 0.877403 5 1 0 1.315027 -0.876616 -0.924106 6 8 0 -1.244338 -0.255119 -0.092563 7 1 0 -1.153962 -1.148453 0.295287 8 1 0 -2.047044 0.175091 0.263830 9 1 0 0.012599 1.259136 -0.865569 10 1 0 -0.021782 1.189125 0.947798 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0746483 8.1852875 7.0770455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 86.6987387112 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006841 0.000384 0.005435 Ang= -1.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.403556656 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009979404 0.000647673 -0.002109621 2 6 0.002050272 -0.002574975 -0.000150695 3 1 -0.001246576 0.001008365 -0.000620921 4 1 -0.000385002 0.000500227 0.001170628 5 1 -0.001009399 0.000663629 0.000302509 6 8 0.006877862 0.000891038 0.002723131 7 1 0.002619205 -0.000180600 -0.001655673 8 1 0.001063004 -0.001331337 0.002370612 9 1 -0.000149266 0.000175673 -0.001345352 10 1 0.000159304 0.000200307 -0.000684619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009979404 RMS 0.002566835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011083716 RMS 0.001976664 Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.67D-05 DEPred=-2.00D-04 R= 3.34D-01 Trust test= 3.34D-01 RLast= 8.78D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00239 0.02756 0.04626 0.04859 Eigenvalues --- 0.05004 0.06071 0.09531 0.11987 0.15727 Eigenvalues --- 0.15972 0.16008 0.16051 0.16224 0.21628 Eigenvalues --- 0.27949 0.34284 0.34805 0.34814 0.34820 Eigenvalues --- 0.34838 0.38791 0.40004 0.60100 RFO step: Lambda=-1.91027049D-04 EMin= 6.62061646D-04 Quartic linear search produced a step of -0.37093. Iteration 1 RMS(Cart)= 0.01750913 RMS(Int)= 0.00032728 Iteration 2 RMS(Cart)= 0.00032403 RMS(Int)= 0.00004100 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81235 0.00074 0.00304 0.00035 0.00339 2.81574 R2 3.09679 -0.01108 -0.03383 0.00149 -0.03234 3.06445 R3 2.04951 0.00044 0.00049 0.00045 0.00094 2.05045 R4 2.05139 0.00048 0.00067 0.00018 0.00086 2.05225 R5 2.07591 -0.00140 -0.00198 -0.00044 -0.00242 2.07349 R6 2.05889 0.00106 0.00086 0.00058 0.00144 2.06034 R7 2.06119 -0.00005 0.00075 -0.00048 0.00027 2.06146 R8 1.84830 -0.00287 -0.00179 -0.00037 -0.00216 1.84614 R9 1.84810 -0.00283 -0.00216 -0.00040 -0.00256 1.84554 A1 1.87230 -0.00007 0.00832 -0.00217 0.00617 1.87847 A2 2.01106 0.00061 -0.00100 0.00048 -0.00036 2.01070 A3 2.01772 0.00046 -0.00324 0.00163 -0.00155 2.01617 A4 1.74287 -0.00060 0.00716 -0.00199 0.00520 1.74807 A5 1.79728 -0.00006 0.00126 0.00146 0.00269 1.79997 A6 1.98131 -0.00058 -0.00892 -0.00014 -0.00900 1.97231 A7 1.85427 -0.00048 0.00303 -0.00012 0.00291 1.85718 A8 1.96573 0.00086 0.00016 0.00012 0.00029 1.96602 A9 1.95675 0.00038 0.00061 -0.00041 0.00020 1.95695 A10 1.87301 -0.00047 -0.00019 -0.00133 -0.00152 1.87149 A11 1.85910 0.00064 0.00079 0.00359 0.00438 1.86348 A12 1.94713 -0.00095 -0.00402 -0.00159 -0.00561 1.94151 A13 1.97832 -0.00113 0.00310 -0.00549 -0.00233 1.97599 A14 2.00184 -0.00070 0.00397 -0.00504 -0.00101 2.00083 A15 1.91041 0.00072 0.00401 -0.00298 0.00113 1.91153 D1 3.08922 0.00013 0.00090 -0.00130 -0.00041 3.08882 D2 -1.14822 -0.00027 0.00264 -0.00292 -0.00028 -1.14850 D3 1.06501 -0.00055 -0.00218 -0.00531 -0.00750 1.05751 D4 1.16649 0.00059 -0.01257 0.00221 -0.01038 1.15611 D5 -3.07095 0.00019 -0.01083 0.00059 -0.01026 -3.08121 D6 -0.85772 -0.00009 -0.01565 -0.00181 -0.01748 -0.87520 D7 -1.20091 0.00027 0.00618 -0.00002 0.00619 -1.19473 D8 0.84483 -0.00014 0.00792 -0.00164 0.00631 0.85114 D9 3.05806 -0.00041 0.00310 -0.00404 -0.00091 3.05715 D10 0.51695 0.00066 -0.13915 0.09275 -0.04634 0.47060 D11 2.72861 0.00004 -0.12693 0.07918 -0.04773 2.68088 D12 2.61950 0.00104 -0.13340 0.09154 -0.04189 2.57761 D13 -1.45202 0.00042 -0.12117 0.07797 -0.04328 -1.49530 D14 -1.61970 0.00019 -0.14008 0.09115 -0.04889 -1.66859 D15 0.59196 -0.00043 -0.12785 0.07758 -0.05028 0.54168 Item Value Threshold Converged? Maximum Force 0.011084 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.067225 0.001800 NO RMS Displacement 0.017514 0.001200 NO Predicted change in Energy=-1.573960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060763 0.059142 0.089495 2 6 0 0.019801 -0.034774 1.575993 3 1 0 1.063424 -0.061163 1.913779 4 1 0 -0.447530 0.834773 2.038820 5 1 0 -0.444743 -0.961204 1.916494 6 8 0 -1.468861 0.018782 -0.447467 7 1 0 -2.114573 0.355799 0.203595 8 1 0 -1.610569 0.460978 -1.306632 9 1 0 0.464563 -0.811036 -0.417526 10 1 0 0.437788 0.996025 -0.309883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490025 0.000000 3 H 2.085142 1.097244 0.000000 4 H 2.158665 1.090284 1.761056 0.000000 5 H 2.152805 1.090877 1.756317 1.800140 0.000000 6 O 1.621637 2.512642 3.463285 2.809017 2.756357 7 H 2.198433 2.567407 3.632940 2.525173 2.730724 8 H 2.214496 3.348642 4.218284 3.561521 3.710835 9 H 1.085050 2.185066 2.521096 3.094226 2.509390 10 H 1.086002 2.189472 2.540421 2.515193 3.092953 6 7 8 9 10 6 O 0.000000 7 H 0.976937 0.000000 8 H 0.976619 1.595577 0.000000 9 H 2.104192 2.898144 2.591275 0.000000 10 H 2.146916 2.681063 2.339990 1.810463 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110739 0.639126 0.016036 2 6 0 1.272620 -0.293631 0.002862 3 1 0 2.173257 0.332840 0.021135 4 1 0 1.306795 -0.934073 0.884556 5 1 0 1.316922 -0.881810 -0.914796 6 8 0 -1.237933 -0.254814 -0.091939 7 1 0 -1.130673 -1.158229 0.264070 8 1 0 -2.032239 0.157766 0.298752 9 1 0 0.003093 1.255692 -0.870301 10 1 0 -0.033848 1.193352 0.938710 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2643844 8.2441953 7.1287366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 86.9529800200 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.16D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000996 -0.000099 -0.002471 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.403810331 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007482705 0.000672307 -0.002491253 2 6 0.001138530 -0.001916007 -0.000043649 3 1 -0.000858417 0.000650975 -0.000445383 4 1 -0.000253006 0.000397453 0.000695118 5 1 -0.000580968 0.000402234 0.000188689 6 8 0.005545872 0.000148291 0.002859913 7 1 0.001590066 0.000251313 -0.000947222 8 1 0.000761751 -0.000961240 0.001059375 9 1 -0.000121702 0.000137748 -0.000757744 10 1 0.000260580 0.000216926 -0.000117845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007482705 RMS 0.001966616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008419556 RMS 0.001449093 Search for a local minimum. Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.54D-04 DEPred=-1.57D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6655D-01 Trust test= 1.61D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00241 0.02712 0.03486 0.04766 Eigenvalues --- 0.04973 0.05972 0.09536 0.12042 0.14421 Eigenvalues --- 0.15776 0.16009 0.16040 0.16205 0.17109 Eigenvalues --- 0.22037 0.27988 0.34798 0.34808 0.34826 Eigenvalues --- 0.34846 0.34897 0.39921 0.44893 RFO step: Lambda=-6.84523084D-04 EMin= 1.09806123D-03 Quartic linear search produced a step of 1.55022. Iteration 1 RMS(Cart)= 0.04834345 RMS(Int)= 0.00276420 Iteration 2 RMS(Cart)= 0.00274851 RMS(Int)= 0.00008793 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00008754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81574 0.00044 0.00525 0.00108 0.00633 2.82207 R2 3.06445 -0.00842 -0.05014 -0.02144 -0.07158 2.99287 R3 2.05045 0.00020 0.00145 0.00095 0.00241 2.05285 R4 2.05225 0.00032 0.00133 0.00086 0.00219 2.05444 R5 2.07349 -0.00097 -0.00375 -0.00207 -0.00582 2.06767 R6 2.06034 0.00072 0.00224 0.00186 0.00410 2.06444 R7 2.06146 -0.00004 0.00042 -0.00095 -0.00054 2.06092 R8 1.84614 -0.00160 -0.00335 0.00047 -0.00288 1.84326 R9 1.84554 -0.00148 -0.00397 0.00066 -0.00331 1.84223 A1 1.87847 -0.00056 0.00956 -0.00644 0.00310 1.88156 A2 2.01070 0.00036 -0.00056 -0.00289 -0.00359 2.00711 A3 2.01617 0.00026 -0.00240 0.00094 -0.00163 2.01454 A4 1.74807 -0.00020 0.00807 0.00101 0.00907 1.75714 A5 1.79997 0.00035 0.00417 0.01182 0.01598 1.81595 A6 1.97231 -0.00031 -0.01395 -0.00280 -0.01692 1.95539 A7 1.85718 -0.00034 0.00451 0.00121 0.00570 1.86288 A8 1.96602 0.00045 0.00045 -0.00091 -0.00048 1.96553 A9 1.95695 0.00028 0.00031 -0.00049 -0.00023 1.95672 A10 1.87149 -0.00026 -0.00235 -0.00320 -0.00555 1.86594 A11 1.86348 0.00040 0.00678 0.00840 0.01512 1.87860 A12 1.94151 -0.00054 -0.00870 -0.00428 -0.01302 1.92849 A13 1.97599 -0.00079 -0.00362 -0.01163 -0.01544 1.96055 A14 2.00083 -0.00054 -0.00157 -0.01070 -0.01245 1.98838 A15 1.91153 0.00054 0.00174 -0.00364 -0.00220 1.90933 D1 3.08882 0.00002 -0.00063 0.00656 0.00595 3.09477 D2 -1.14850 -0.00026 -0.00044 0.00293 0.00248 -1.14602 D3 1.05751 -0.00040 -0.01163 -0.00401 -0.01565 1.04186 D4 1.15611 0.00043 -0.01609 0.01084 -0.00520 1.15091 D5 -3.08121 0.00015 -0.01590 0.00721 -0.00866 -3.08988 D6 -0.87520 0.00000 -0.02709 0.00027 -0.02680 -0.90200 D7 -1.19473 0.00023 0.00959 0.01749 0.02706 -1.16767 D8 0.85114 -0.00006 0.00978 0.01387 0.02360 0.87473 D9 3.05715 -0.00020 -0.00141 0.00692 0.00546 3.06261 D10 0.47060 0.00059 -0.07184 0.22361 0.15171 0.62231 D11 2.68088 0.00018 -0.07399 0.19877 0.12486 2.80574 D12 2.57761 0.00068 -0.06494 0.21829 0.15329 2.73090 D13 -1.49530 0.00026 -0.06709 0.19345 0.12644 -1.36886 D14 -1.66859 0.00039 -0.07579 0.21940 0.14351 -1.52508 D15 0.54168 -0.00003 -0.07794 0.19456 0.11666 0.65835 Item Value Threshold Converged? Maximum Force 0.008420 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.188412 0.001800 NO RMS Displacement 0.048338 0.001200 NO Predicted change in Energy=-5.191963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036331 0.068296 0.087662 2 6 0 0.019348 -0.047223 1.576465 3 1 0 1.063386 -0.055945 1.903730 4 1 0 -0.457741 0.809005 2.058870 5 1 0 -0.439495 -0.978409 1.910758 6 8 0 -1.462998 0.012901 -0.419526 7 1 0 -2.078467 0.455502 0.194256 8 1 0 -1.589822 0.369119 -1.318075 9 1 0 0.457094 -0.786431 -0.434354 10 1 0 0.412427 1.010507 -0.303119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493375 0.000000 3 H 2.090068 1.094164 0.000000 4 H 2.162966 1.092453 1.756711 0.000000 5 H 2.155384 1.090594 1.763417 1.793632 0.000000 6 O 1.583760 2.486954 3.432910 2.790478 2.731387 7 H 2.152595 2.562043 3.613187 2.495697 2.772852 8 H 2.170476 3.337833 4.195262 3.588713 3.682994 9 H 1.086324 2.186651 2.523458 3.098145 2.517991 10 H 1.087161 2.192291 2.535991 2.525230 3.095611 6 7 8 9 10 6 O 0.000000 7 H 0.975411 0.000000 8 H 0.974867 1.591659 0.000000 9 H 2.079880 2.892511 2.511199 0.000000 10 H 2.127437 2.599994 2.334634 1.802278 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086169 0.628138 0.027222 2 6 0 1.271441 -0.279667 -0.007261 3 1 0 2.158875 0.359315 0.029569 4 1 0 1.319657 -0.940814 0.861079 5 1 0 1.318829 -0.858041 -0.930642 6 8 0 -1.213920 -0.267967 -0.095496 7 1 0 -1.119106 -1.123406 0.363484 8 1 0 -2.028487 0.173561 0.207653 9 1 0 -0.027512 1.267990 -0.843275 10 1 0 -0.056558 1.174309 0.956332 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7165155 8.3932423 7.2666654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.5606973321 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.20D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.002504 0.000072 -0.005314 Ang= -0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404485155 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001508068 -0.000021824 -0.002499984 2 6 -0.000662855 -0.000213666 0.000232390 3 1 0.000189973 -0.000154390 0.000118487 4 1 0.000068213 0.000036116 -0.000306794 5 1 0.000290876 -0.000109503 -0.000042505 6 8 0.001967056 -0.000070418 0.002384557 7 1 -0.000671377 0.000584627 0.000090590 8 1 -0.000182339 -0.000381964 -0.001217349 9 1 0.000198478 0.000056853 0.000397373 10 1 0.000310045 0.000274169 0.000843234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499984 RMS 0.000864894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461307 RMS 0.000444855 Search for a local minimum. Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.75D-04 DEPred=-5.19D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0456D+00 Trust test= 1.30D+00 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00241 0.02951 0.03372 0.04702 Eigenvalues --- 0.05026 0.05949 0.08967 0.12112 0.14569 Eigenvalues --- 0.15740 0.16009 0.16065 0.16170 0.18461 Eigenvalues --- 0.22560 0.27986 0.34798 0.34812 0.34826 Eigenvalues --- 0.34850 0.35040 0.39917 0.46994 RFO step: Lambda=-2.59338293D-04 EMin= 8.28670458D-04 Quartic linear search produced a step of 0.43563. Iteration 1 RMS(Cart)= 0.06757877 RMS(Int)= 0.01058141 Iteration 2 RMS(Cart)= 0.00974779 RMS(Int)= 0.00014178 Iteration 3 RMS(Cart)= 0.00012351 RMS(Int)= 0.00005211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82207 0.00004 0.00276 -0.00036 0.00240 2.82447 R2 2.99287 -0.00146 -0.03118 0.00498 -0.02621 2.96667 R3 2.05285 -0.00016 0.00105 0.00022 0.00127 2.05412 R4 2.05444 0.00004 0.00095 0.00028 0.00123 2.05567 R5 2.06767 0.00022 -0.00254 0.00085 -0.00168 2.06599 R6 2.06444 -0.00014 0.00179 -0.00001 0.00177 2.06621 R7 2.06092 -0.00004 -0.00023 -0.00086 -0.00110 2.05983 R8 1.84326 0.00075 -0.00126 0.00128 0.00003 1.84329 R9 1.84223 0.00101 -0.00144 0.00185 0.00041 1.84264 A1 1.88156 -0.00095 0.00135 -0.00689 -0.00554 1.87602 A2 2.00711 -0.00026 -0.00156 -0.00220 -0.00380 2.00332 A3 2.01454 -0.00020 -0.00071 0.00035 -0.00041 2.01413 A4 1.75714 0.00059 0.00395 -0.00003 0.00391 1.76105 A5 1.81595 0.00076 0.00696 0.00517 0.01212 1.82807 A6 1.95539 0.00021 -0.00737 0.00358 -0.00389 1.95150 A7 1.86288 0.00012 0.00248 -0.00019 0.00227 1.86516 A8 1.96553 -0.00036 -0.00021 -0.00094 -0.00116 1.96438 A9 1.95672 0.00003 -0.00010 -0.00013 -0.00025 1.95647 A10 1.86594 0.00012 -0.00242 -0.00120 -0.00361 1.86233 A11 1.87860 -0.00016 0.00659 0.00173 0.00828 1.88688 A12 1.92849 0.00026 -0.00567 0.00077 -0.00492 1.92357 A13 1.96055 0.00049 -0.00673 0.00057 -0.00628 1.95427 A14 1.98838 0.00022 -0.00542 -0.00095 -0.00650 1.98188 A15 1.90933 -0.00019 -0.00096 -0.00082 -0.00199 1.90734 D1 3.09477 -0.00009 0.00259 0.00249 0.00509 3.09986 D2 -1.14602 -0.00007 0.00108 0.00040 0.00148 -1.14454 D3 1.04186 0.00002 -0.00682 0.00058 -0.00624 1.03562 D4 1.15091 -0.00007 -0.00226 0.00800 0.00576 1.15667 D5 -3.08988 -0.00006 -0.00377 0.00591 0.00214 -3.08773 D6 -0.90200 0.00003 -0.01167 0.00610 -0.00557 -0.90756 D7 -1.16767 0.00010 0.01179 0.00446 0.01624 -1.15142 D8 0.87473 0.00011 0.01028 0.00237 0.01263 0.88736 D9 3.06261 0.00021 0.00238 0.00256 0.00492 3.06753 D10 0.62231 0.00020 0.06609 0.16289 0.22894 0.85125 D11 2.80574 0.00052 0.05439 0.16147 0.21592 3.02166 D12 2.73090 -0.00020 0.06678 0.15757 0.22428 2.95517 D13 -1.36886 0.00012 0.05508 0.15614 0.21126 -1.15760 D14 -1.52508 0.00050 0.06252 0.16316 0.22564 -1.29945 D15 0.65835 0.00082 0.05082 0.16173 0.21262 0.87096 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.291038 0.001800 NO RMS Displacement 0.074457 0.001200 NO Predicted change in Energy=-3.211456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020993 0.086617 0.094155 2 6 0 0.024777 -0.064873 1.581099 3 1 0 1.071175 -0.060039 1.897760 4 1 0 -0.461174 0.772539 2.089135 5 1 0 -0.420880 -1.007673 1.898348 6 8 0 -1.473090 0.019441 -0.383094 7 1 0 -2.049939 0.607254 0.139567 8 1 0 -1.588404 0.215109 -1.331357 9 1 0 0.448577 -0.751419 -0.450297 10 1 0 0.388029 1.040368 -0.278651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494646 0.000000 3 H 2.092219 1.093273 0.000000 4 H 2.164006 1.093392 1.754395 0.000000 5 H 2.155884 1.090014 1.767552 1.790860 0.000000 6 O 1.569893 2.471592 3.417878 2.775436 2.714238 7 H 2.135857 2.614233 3.643882 2.520379 2.890525 8 H 2.153776 3.341128 4.192405 3.644330 3.645449 9 H 1.086996 2.185754 2.525669 3.098195 2.517490 10 H 1.087814 2.193668 2.532656 2.529681 3.096471 6 7 8 9 10 6 O 0.000000 7 H 0.975425 0.000000 8 H 0.975083 1.590726 0.000000 9 H 2.071605 2.904569 2.420689 0.000000 10 H 2.125315 2.511211 2.386530 1.801008 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077918 0.622151 0.044184 2 6 0 1.271639 -0.274935 -0.020890 3 1 0 2.154555 0.367479 0.033964 4 1 0 1.328156 -0.960030 0.829379 5 1 0 1.315476 -0.831888 -0.956845 6 8 0 -1.198813 -0.280591 -0.095737 7 1 0 -1.169468 -1.049642 0.503557 8 1 0 -2.034601 0.202624 0.041188 9 1 0 -0.042726 1.282740 -0.810583 10 1 0 -0.058228 1.150151 0.985470 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8717034 8.4430958 7.3329535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.7775824250 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002548 0.000384 -0.000881 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404788073 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658525 -0.000801826 -0.001146219 2 6 -0.000789913 0.000932098 0.000500777 3 1 0.000555414 -0.000468621 0.000237863 4 1 0.000121972 -0.000275859 -0.000676844 5 1 0.000494307 -0.000259554 -0.000158330 6 8 0.000490207 0.000665101 0.001129061 7 1 -0.001370309 0.000352001 0.000232803 8 1 -0.000531175 -0.000305099 -0.001397095 9 1 0.000293215 0.000095670 0.000618446 10 1 0.000077756 0.000066089 0.000659538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397095 RMS 0.000654927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360336 RMS 0.000520108 Search for a local minimum. Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.03D-04 DEPred=-3.21D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 1.7585D+00 1.6205D+00 Trust test= 9.43D-01 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00239 0.02927 0.03515 0.04720 Eigenvalues --- 0.05053 0.05952 0.08562 0.12097 0.14653 Eigenvalues --- 0.15723 0.16027 0.16064 0.16094 0.19847 Eigenvalues --- 0.22266 0.27982 0.34801 0.34811 0.34826 Eigenvalues --- 0.34848 0.35085 0.39911 0.46701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.06333974D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43101 -0.43101 Iteration 1 RMS(Cart)= 0.03310242 RMS(Int)= 0.00136956 Iteration 2 RMS(Cart)= 0.00136180 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82447 -0.00009 0.00104 -0.00125 -0.00022 2.82425 R2 2.96667 0.00132 -0.01129 0.01513 0.00383 2.97050 R3 2.05412 -0.00027 0.00055 -0.00088 -0.00033 2.05379 R4 2.05567 -0.00014 0.00053 -0.00068 -0.00014 2.05553 R5 2.06599 0.00060 -0.00073 0.00201 0.00129 2.06727 R6 2.06621 -0.00058 0.00077 -0.00187 -0.00111 2.06510 R7 2.05983 -0.00002 -0.00047 -0.00000 -0.00047 2.05935 R8 1.84329 0.00115 0.00001 0.00127 0.00128 1.84457 R9 1.84264 0.00136 0.00018 0.00170 0.00188 1.84452 A1 1.87602 -0.00009 -0.00239 0.00073 -0.00166 1.87436 A2 2.00332 -0.00041 -0.00164 0.00017 -0.00147 2.00185 A3 2.01413 -0.00031 -0.00018 -0.00095 -0.00113 2.01300 A4 1.76105 0.00048 0.00169 0.00011 0.00178 1.76284 A5 1.82807 0.00020 0.00523 -0.00474 0.00048 1.82855 A6 1.95150 0.00029 -0.00168 0.00402 0.00232 1.95382 A7 1.86516 0.00024 0.00098 -0.00093 0.00005 1.86521 A8 1.96438 -0.00054 -0.00050 -0.00072 -0.00122 1.96316 A9 1.95647 -0.00014 -0.00011 -0.00076 -0.00087 1.95560 A10 1.86233 0.00030 -0.00156 0.00310 0.00155 1.86387 A11 1.88688 -0.00030 0.00357 -0.00476 -0.00120 1.88568 A12 1.92357 0.00046 -0.00212 0.00386 0.00174 1.92531 A13 1.95427 0.00124 -0.00271 0.01176 0.00900 1.96327 A14 1.98188 0.00048 -0.00280 0.00683 0.00398 1.98586 A15 1.90734 -0.00055 -0.00086 0.00277 0.00182 1.90916 D1 3.09986 -0.00004 0.00219 0.00637 0.00857 3.10843 D2 -1.14454 0.00017 0.00064 0.00917 0.00981 -1.13474 D3 1.03562 0.00026 -0.00269 0.01317 0.01048 1.04611 D4 1.15667 -0.00035 0.00248 0.00570 0.00818 1.16485 D5 -3.08773 -0.00014 0.00092 0.00850 0.00942 -3.07831 D6 -0.90756 -0.00005 -0.00240 0.01250 0.01010 -0.89746 D7 -1.15142 -0.00003 0.00700 0.00037 0.00737 -1.14405 D8 0.88736 0.00018 0.00544 0.00317 0.00861 0.89597 D9 3.06753 0.00027 0.00212 0.00717 0.00929 3.07682 D10 0.85125 -0.00022 0.09868 -0.00974 0.08892 0.94017 D11 3.02166 0.00043 0.09307 0.00882 0.10191 3.12358 D12 2.95517 -0.00049 0.09667 -0.00920 0.08744 3.04261 D13 -1.15760 0.00016 0.09105 0.00936 0.10043 -1.05717 D14 -1.29945 0.00008 0.09725 -0.00640 0.09084 -1.20861 D15 0.87096 0.00073 0.09164 0.01216 0.10383 0.97479 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.128022 0.001800 NO RMS Displacement 0.033065 0.001200 NO Predicted change in Energy=-5.596781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018727 0.094237 0.099139 2 6 0 0.028956 -0.071877 1.584374 3 1 0 1.077022 -0.061658 1.897723 4 1 0 -0.463060 0.756022 2.100830 5 1 0 -0.406250 -1.022195 1.892712 6 8 0 -1.480156 0.031914 -0.370329 7 1 0 -2.046587 0.670331 0.103336 8 1 0 -1.596349 0.147362 -1.332564 9 1 0 0.444141 -0.739018 -0.453929 10 1 0 0.383621 1.052203 -0.264627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494530 0.000000 3 H 2.092653 1.093954 0.000000 4 H 2.162601 1.092805 1.755479 0.000000 5 H 2.154978 1.089762 1.767131 1.791256 0.000000 6 O 1.571921 2.471650 3.419353 2.768653 2.717678 7 H 2.144160 2.655602 3.675944 2.550467 2.959259 8 H 2.158950 3.346372 4.198256 3.666470 3.631336 9 H 1.086819 2.184522 2.527770 3.095957 2.511987 10 H 1.087738 2.192749 2.529279 2.529818 3.095341 6 7 8 9 10 6 O 0.000000 7 H 0.976104 0.000000 8 H 0.976076 1.593116 0.000000 9 H 2.074668 2.915568 2.391918 0.000000 10 H 2.127399 2.487395 2.424769 1.802213 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080496 0.620864 0.051037 2 6 0 1.273097 -0.276585 -0.025826 3 1 0 2.157309 0.364078 0.040913 4 1 0 1.325231 -0.975012 0.813045 5 1 0 1.318290 -0.816785 -0.971195 6 8 0 -1.197625 -0.282749 -0.093271 7 1 0 -1.211449 -1.015596 0.551340 8 1 0 -2.037412 0.211826 -0.039625 9 1 0 -0.040712 1.288711 -0.797765 10 1 0 -0.051811 1.139096 0.998192 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8767339 8.4168039 7.3259511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.7122115746 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001816 0.000591 0.001330 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404851353 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094867 -0.000356514 -0.000390724 2 6 -0.000296786 0.000603938 0.000337369 3 1 0.000250389 -0.000254802 0.000047457 4 1 0.000067580 -0.000186697 -0.000353189 5 1 0.000206819 -0.000131206 -0.000069447 6 8 0.000325251 0.000529434 0.000227012 7 1 -0.000600149 -0.000062994 0.000001609 8 1 -0.000232157 -0.000114126 -0.000304382 9 1 0.000125418 0.000047441 0.000275088 10 1 0.000058767 -0.000074476 0.000229206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603938 RMS 0.000278735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718410 RMS 0.000217837 Search for a local minimum. Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.33D-05 DEPred=-5.60D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.7254D+00 7.0965D-01 Trust test= 1.13D+00 RLast= 2.37D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00239 0.02513 0.03491 0.04727 Eigenvalues --- 0.05046 0.05840 0.08477 0.12084 0.14662 Eigenvalues --- 0.15109 0.15781 0.16035 0.16066 0.17860 Eigenvalues --- 0.22239 0.27982 0.34634 0.34809 0.34813 Eigenvalues --- 0.34835 0.34856 0.39915 0.45478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.88257113D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34945 -0.58420 0.23475 Iteration 1 RMS(Cart)= 0.00691295 RMS(Int)= 0.00007851 Iteration 2 RMS(Cart)= 0.00007185 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82425 -0.00004 -0.00064 0.00066 0.00002 2.82427 R2 2.97050 0.00049 0.00749 -0.00625 0.00124 2.97174 R3 2.05379 -0.00013 -0.00042 -0.00014 -0.00056 2.05323 R4 2.05553 -0.00012 -0.00034 -0.00012 -0.00046 2.05506 R5 2.06727 0.00025 0.00084 -0.00003 0.00082 2.06809 R6 2.06510 -0.00034 -0.00080 -0.00043 -0.00123 2.06387 R7 2.05935 0.00001 0.00009 0.00010 0.00019 2.05955 R8 1.84457 0.00031 0.00044 0.00012 0.00057 1.84513 R9 1.84452 0.00031 0.00056 0.00001 0.00057 1.84509 A1 1.87436 0.00013 0.00072 0.00069 0.00141 1.87577 A2 2.00185 -0.00018 0.00038 -0.00169 -0.00131 2.00054 A3 2.01300 -0.00016 -0.00030 -0.00159 -0.00189 2.01112 A4 1.76284 0.00013 -0.00029 0.00186 0.00158 1.76441 A5 1.82855 0.00004 -0.00268 0.00273 0.00006 1.82861 A6 1.95382 0.00011 0.00173 -0.00087 0.00087 1.95469 A7 1.86521 0.00004 -0.00052 0.00001 -0.00050 1.86470 A8 1.96316 -0.00024 -0.00015 -0.00069 -0.00084 1.96232 A9 1.95560 -0.00006 -0.00025 -0.00018 -0.00042 1.95518 A10 1.86387 0.00019 0.00139 0.00116 0.00255 1.86642 A11 1.88568 -0.00012 -0.00236 -0.00066 -0.00302 1.88266 A12 1.92531 0.00021 0.00176 0.00040 0.00216 1.92747 A13 1.96327 0.00072 0.00462 0.00427 0.00881 1.97209 A14 1.98586 0.00019 0.00291 0.00176 0.00460 1.99046 A15 1.90916 -0.00032 0.00110 0.00115 0.00214 1.91129 D1 3.10843 -0.00005 0.00180 -0.00177 0.00002 3.10845 D2 -1.13474 0.00007 0.00308 -0.00074 0.00234 -1.13240 D3 1.04611 0.00011 0.00513 -0.00088 0.00424 1.05035 D4 1.16485 -0.00020 0.00151 -0.00359 -0.00209 1.16277 D5 -3.07831 -0.00008 0.00279 -0.00256 0.00023 -3.07808 D6 -0.89746 -0.00004 0.00484 -0.00270 0.00213 -0.89533 D7 -1.14405 -0.00001 -0.00124 0.00119 -0.00004 -1.14409 D8 0.89597 0.00011 0.00004 0.00223 0.00227 0.89824 D9 3.07682 0.00015 0.00209 0.00208 0.00417 3.08099 D10 0.94017 -0.00017 -0.02267 -0.00321 -0.02591 0.91426 D11 3.12358 0.00015 -0.01507 0.00334 -0.01171 3.11187 D12 3.04261 -0.00026 -0.02209 -0.00394 -0.02605 3.01656 D13 -1.05717 0.00006 -0.01450 0.00261 -0.01185 -1.06902 D14 -1.20861 -0.00007 -0.02123 -0.00321 -0.02447 -1.23308 D15 0.97479 0.00025 -0.01363 0.00334 -0.01027 0.96453 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.024448 0.001800 NO RMS Displacement 0.006923 0.001200 NO Predicted change in Energy=-8.773050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020161 0.092952 0.098728 2 6 0 0.028861 -0.069990 1.584334 3 1 0 1.077317 -0.062434 1.897966 4 1 0 -0.462729 0.759381 2.097447 5 1 0 -0.405918 -1.020258 1.893794 6 8 0 -1.478578 0.034780 -0.373913 7 1 0 -2.055213 0.657394 0.109001 8 1 0 -1.597704 0.158586 -1.335056 9 1 0 0.445239 -0.742434 -0.450793 10 1 0 0.388628 1.049346 -0.264841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494540 0.000000 3 H 2.092601 1.094387 0.000000 4 H 2.161524 1.092155 1.756962 0.000000 5 H 2.154772 1.089865 1.765624 1.792154 0.000000 6 O 1.572575 2.473476 3.421036 2.768505 2.721434 7 H 2.150786 2.655007 3.678491 2.549573 2.952995 8 H 2.162761 3.349747 4.202026 3.664860 3.638063 9 H 1.086525 2.183414 2.525587 3.094088 2.509730 10 H 1.087492 2.191300 2.527465 2.527705 3.094231 6 7 8 9 10 6 O 0.000000 7 H 0.976403 0.000000 8 H 0.976378 1.594812 0.000000 9 H 2.076305 2.919786 2.401536 0.000000 10 H 2.127839 2.503147 2.425764 1.802293 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081517 0.621006 0.050241 2 6 0 1.273373 -0.277609 -0.024739 3 1 0 2.158146 0.363117 0.041053 4 1 0 1.322696 -0.975319 0.814051 5 1 0 1.320186 -0.816265 -0.971029 6 8 0 -1.199173 -0.280356 -0.092490 7 1 0 -1.211011 -1.028302 0.535046 8 1 0 -2.040529 0.211096 -0.029950 9 1 0 -0.036612 1.288093 -0.799215 10 1 0 -0.048828 1.140044 0.996945 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8903744 8.4082269 7.3159046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6847690893 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000609 0.000062 0.000353 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404860634 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036068 0.000089108 -0.000091644 2 6 -0.000077408 -0.000027527 0.000050058 3 1 -0.000000830 0.000000773 -0.000025910 4 1 0.000014713 0.000008921 0.000012971 5 1 0.000001817 0.000004437 -0.000008711 6 8 0.000057504 0.000076684 0.000004270 7 1 0.000059668 -0.000065077 -0.000080338 8 1 -0.000011639 -0.000060059 0.000116478 9 1 -0.000069903 -0.000060255 -0.000030302 10 1 -0.000009991 0.000032994 0.000053128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116478 RMS 0.000052390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120840 RMS 0.000042054 Search for a local minimum. Step number 12 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -9.28D-06 DEPred=-8.77D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 2.7254D+00 1.5080D-01 Trust test= 1.06D+00 RLast= 5.03D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00242 0.02204 0.03487 0.04764 Eigenvalues --- 0.05050 0.05806 0.08365 0.12090 0.14363 Eigenvalues --- 0.14963 0.15791 0.16034 0.16092 0.18719 Eigenvalues --- 0.22276 0.27982 0.34570 0.34812 0.34815 Eigenvalues --- 0.34837 0.34861 0.39914 0.47338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-1.99170139D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93128 0.15704 -0.06341 -0.02491 Iteration 1 RMS(Cart)= 0.00524897 RMS(Int)= 0.00003328 Iteration 2 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82427 0.00003 0.00004 -0.00001 0.00003 2.82430 R2 2.97174 -0.00011 -0.00040 0.00003 -0.00037 2.97137 R3 2.05323 0.00003 0.00004 0.00007 0.00011 2.05335 R4 2.05506 0.00001 0.00005 -0.00003 0.00002 2.05508 R5 2.06809 -0.00001 0.00002 0.00003 0.00004 2.06813 R6 2.06387 0.00001 0.00003 -0.00007 -0.00004 2.06383 R7 2.05955 -0.00001 -0.00008 -0.00001 -0.00009 2.05946 R8 1.84513 -0.00012 0.00008 -0.00034 -0.00026 1.84487 R9 1.84509 -0.00012 0.00014 -0.00039 -0.00026 1.84483 A1 1.87577 -0.00005 -0.00038 -0.00006 -0.00044 1.87533 A2 2.00054 0.00002 -0.00013 0.00002 -0.00011 2.00043 A3 2.01112 -0.00002 0.00002 0.00003 0.00005 2.01116 A4 1.76441 -0.00005 0.00015 -0.00084 -0.00070 1.76371 A5 1.82861 0.00005 0.00034 0.00027 0.00061 1.82922 A6 1.95469 0.00003 0.00005 0.00045 0.00049 1.95518 A7 1.86470 -0.00004 0.00010 -0.00036 -0.00026 1.86444 A8 1.96232 0.00002 -0.00008 0.00021 0.00013 1.96245 A9 1.95518 -0.00001 -0.00005 -0.00005 -0.00010 1.95507 A10 1.86642 0.00000 -0.00013 0.00011 -0.00001 1.86640 A11 1.88266 0.00002 0.00031 -0.00011 0.00019 1.88285 A12 1.92747 0.00000 -0.00012 0.00017 0.00006 1.92752 A13 1.97209 0.00002 0.00003 0.00078 0.00080 1.97289 A14 1.99046 0.00004 -0.00013 0.00061 0.00048 1.99094 A15 1.91129 -0.00002 -0.00004 0.00022 0.00017 1.91147 D1 3.10845 -0.00004 0.00088 -0.00259 -0.00170 3.10675 D2 -1.13240 -0.00004 0.00074 -0.00256 -0.00181 -1.13421 D3 1.05035 -0.00003 0.00048 -0.00220 -0.00172 1.04863 D4 1.16277 0.00004 0.00101 -0.00154 -0.00053 1.16224 D5 -3.07808 0.00003 0.00087 -0.00151 -0.00064 -3.07872 D6 -0.89533 0.00005 0.00061 -0.00115 -0.00054 -0.89587 D7 -1.14409 -0.00001 0.00106 -0.00227 -0.00121 -1.14530 D8 0.89824 -0.00002 0.00092 -0.00224 -0.00132 0.89693 D9 3.08099 -0.00000 0.00066 -0.00188 -0.00123 3.07977 D10 0.91426 0.00001 0.01534 -0.00043 0.01491 0.92917 D11 3.11187 0.00003 0.01519 0.00105 0.01624 3.12811 D12 3.01656 -0.00001 0.01510 -0.00083 0.01426 3.03083 D13 -1.06902 0.00001 0.01495 0.00065 0.01560 -1.05342 D14 -1.23308 0.00002 0.01533 -0.00058 0.01474 -1.21833 D15 0.96453 0.00004 0.01517 0.00090 0.01608 0.98060 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.021820 0.001800 NO RMS Displacement 0.005250 0.001200 NO Predicted change in Energy=-9.845332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019744 0.094921 0.099476 2 6 0 0.029319 -0.070912 1.584772 3 1 0 1.078086 -0.064522 1.897467 4 1 0 -0.461335 0.757716 2.099931 5 1 0 -0.405810 -1.021510 1.892551 6 8 0 -1.479164 0.035897 -0.371873 7 1 0 -2.054105 0.665959 0.103053 8 1 0 -1.598584 0.147039 -1.334389 9 1 0 0.444506 -0.739517 -0.451847 10 1 0 0.387407 1.052250 -0.262472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494556 0.000000 3 H 2.092435 1.094409 0.000000 4 H 2.161609 1.092133 1.756953 0.000000 5 H 2.154677 1.089817 1.765728 1.792131 0.000000 6 O 1.572380 2.472931 3.420456 2.768901 2.719893 7 H 2.151033 2.660661 3.682952 2.555945 2.960866 8 H 2.162791 3.349488 4.201691 3.668898 3.633367 9 H 1.086584 2.183399 2.525137 3.094160 2.509733 10 H 1.087503 2.191354 2.527757 2.527462 3.094156 6 7 8 9 10 6 O 0.000000 7 H 0.976263 0.000000 8 H 0.976243 1.594684 0.000000 9 H 2.075613 2.919988 2.395637 0.000000 10 H 2.128152 2.498762 2.431578 1.802651 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081590 0.620788 0.051294 2 6 0 1.273438 -0.277708 -0.025516 3 1 0 2.158092 0.363361 0.038903 4 1 0 1.324319 -0.975355 0.813206 5 1 0 1.318733 -0.816325 -0.971846 6 8 0 -1.198597 -0.280859 -0.091993 7 1 0 -1.216883 -1.022089 0.543092 8 1 0 -2.040064 0.211649 -0.042810 9 1 0 -0.037552 1.288188 -0.797851 10 1 0 -0.048038 1.138962 0.998583 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8926315 8.4076760 7.3179537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6880092464 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000197 -0.000017 0.000096 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404861573 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015775 -0.000023100 -0.000022186 2 6 0.000017904 0.000014275 0.000041428 3 1 -0.000007769 -0.000001673 -0.000008080 4 1 -0.000003529 -0.000001951 -0.000000326 5 1 -0.000001985 -0.000006276 -0.000001036 6 8 0.000037783 0.000019356 0.000000991 7 1 -0.000009417 -0.000004145 -0.000006745 8 1 -0.000006485 0.000006730 0.000003342 9 1 0.000005500 -0.000001114 0.000001654 10 1 -0.000016226 -0.000002101 -0.000009040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041428 RMS 0.000014308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031253 RMS 0.000009444 Search for a local minimum. Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -9.39D-07 DEPred=-9.85D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 3.78D-02 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00243 0.02212 0.03498 0.04837 Eigenvalues --- 0.05050 0.05802 0.08346 0.12210 0.14263 Eigenvalues --- 0.14967 0.15791 0.16035 0.16056 0.18550 Eigenvalues --- 0.22327 0.28011 0.34598 0.34811 0.34816 Eigenvalues --- 0.34841 0.34869 0.39912 0.46687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-4.77832717D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86514 0.15902 -0.02244 0.00237 -0.00409 Iteration 1 RMS(Cart)= 0.00049987 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82430 0.00003 0.00001 0.00011 0.00012 2.82442 R2 2.97137 -0.00002 -0.00002 -0.00020 -0.00022 2.97115 R3 2.05335 0.00000 -0.00002 0.00003 0.00000 2.05335 R4 2.05508 -0.00000 -0.00001 0.00000 -0.00001 2.05507 R5 2.06813 -0.00001 0.00001 -0.00004 -0.00003 2.06810 R6 2.06383 -0.00000 -0.00002 0.00002 0.00000 2.06383 R7 2.05946 0.00001 0.00001 0.00001 0.00002 2.05948 R8 1.84487 -0.00000 0.00005 -0.00005 0.00001 1.84488 R9 1.84483 -0.00000 0.00005 -0.00005 0.00000 1.84483 A1 1.87533 0.00002 0.00007 0.00003 0.00010 1.87543 A2 2.00043 -0.00001 -0.00003 0.00002 -0.00001 2.00041 A3 2.01116 0.00000 -0.00006 0.00002 -0.00004 2.01113 A4 1.76371 0.00000 0.00015 -0.00003 0.00012 1.76384 A5 1.82922 -0.00002 -0.00003 -0.00012 -0.00015 1.82907 A6 1.95518 0.00000 -0.00006 0.00005 -0.00001 1.95518 A7 1.86444 -0.00001 0.00003 -0.00006 -0.00003 1.86441 A8 1.96245 0.00000 -0.00004 0.00006 0.00002 1.96246 A9 1.95507 -0.00000 0.00000 -0.00004 -0.00003 1.95504 A10 1.86640 0.00000 0.00005 0.00001 0.00006 1.86646 A11 1.88285 0.00000 -0.00007 0.00004 -0.00003 1.88283 A12 1.92752 0.00000 0.00003 -0.00001 0.00001 1.92754 A13 1.97289 0.00002 0.00009 0.00002 0.00012 1.97301 A14 1.99094 0.00000 0.00003 0.00005 0.00008 1.99102 A15 1.91147 -0.00001 0.00002 -0.00004 -0.00002 1.91145 D1 3.10675 0.00001 0.00027 0.00004 0.00031 3.10705 D2 -1.13421 0.00001 0.00032 0.00004 0.00037 -1.13384 D3 1.04863 0.00001 0.00033 0.00005 0.00037 1.04900 D4 1.16224 -0.00000 0.00006 0.00004 0.00010 1.16234 D5 -3.07872 -0.00000 0.00012 0.00005 0.00016 -3.07855 D6 -0.89587 -0.00000 0.00012 0.00005 0.00017 -0.89570 D7 -1.14530 -0.00001 0.00024 -0.00008 0.00016 -1.14514 D8 0.89693 -0.00000 0.00030 -0.00007 0.00022 0.89715 D9 3.07977 -0.00000 0.00030 -0.00007 0.00023 3.08000 D10 0.92917 -0.00000 -0.00155 -0.00002 -0.00157 0.92760 D11 3.12811 -0.00000 -0.00142 -0.00001 -0.00143 3.12668 D12 3.03083 0.00000 -0.00149 0.00000 -0.00149 3.02934 D13 -1.05342 0.00000 -0.00135 0.00001 -0.00135 -1.05476 D14 -1.21833 -0.00001 -0.00150 0.00001 -0.00150 -1.21983 D15 0.98060 -0.00000 -0.00137 0.00001 -0.00136 0.97925 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.362584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019746 0.094705 0.099382 2 6 0 0.029275 -0.070819 1.584775 3 1 0 1.078021 -0.064256 1.897481 4 1 0 -0.461535 0.757831 2.099750 5 1 0 -0.405723 -1.021443 1.892701 6 8 0 -1.479015 0.035910 -0.372076 7 1 0 -2.054229 0.665178 0.103577 8 1 0 -1.598486 0.148133 -1.334461 9 1 0 0.444527 -0.739859 -0.451740 10 1 0 0.387483 1.051942 -0.262722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494617 0.000000 3 H 2.092457 1.094393 0.000000 4 H 2.161676 1.092133 1.756978 0.000000 5 H 2.154717 1.089829 1.765708 1.792150 0.000000 6 O 1.572264 2.472973 3.420432 2.768820 2.720141 7 H 2.151007 2.660193 3.682547 2.555380 2.960275 8 H 2.162738 3.349550 4.201696 3.668541 3.633891 9 H 1.086587 2.183447 2.525192 3.094209 2.509705 10 H 1.087498 2.191381 2.527690 2.527570 3.094180 6 7 8 9 10 6 O 0.000000 7 H 0.976266 0.000000 8 H 0.976243 1.594675 0.000000 9 H 2.075615 2.919981 2.396170 0.000000 10 H 2.127932 2.499144 2.430960 1.802646 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081499 0.620779 0.051208 2 6 0 1.273473 -0.277666 -0.025440 3 1 0 2.158040 0.363466 0.039276 4 1 0 1.324180 -0.975470 0.813162 5 1 0 1.319034 -0.816093 -0.971879 6 8 0 -1.198601 -0.280799 -0.092027 7 1 0 -1.216349 -1.022810 0.542165 8 1 0 -2.040126 0.211494 -0.041679 9 1 0 -0.037530 1.288211 -0.797931 10 1 0 -0.048269 1.138920 0.998490 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8942369 8.4078162 7.3178991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6887770200 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000010 -0.000030 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404861595 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000476 0.000003188 -0.000000924 2 6 0.000005245 -0.000001600 0.000008275 3 1 -0.000001401 0.000000921 -0.000003478 4 1 -0.000000410 -0.000000071 -0.000001354 5 1 -0.000002435 0.000000932 -0.000001038 6 8 0.000000894 0.000000752 -0.000003462 7 1 0.000000326 -0.000002349 -0.000002253 8 1 -0.000001112 0.000000486 0.000003128 9 1 -0.000001658 -0.000000703 0.000001647 10 1 0.000000075 -0.000001555 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008275 RMS 0.000002440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003842 RMS 0.000001598 Search for a local minimum. Step number 14 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.24D-08 DEPred=-2.36D-08 R= 9.47D-01 Trust test= 9.47D-01 RLast= 3.65D-03 DXMaxT set to 1.62D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00253 0.02205 0.03502 0.04998 Eigenvalues --- 0.05210 0.05863 0.08327 0.12388 0.13996 Eigenvalues --- 0.15007 0.15770 0.15975 0.16071 0.18371 Eigenvalues --- 0.21984 0.27924 0.34591 0.34751 0.34823 Eigenvalues --- 0.34849 0.34854 0.39913 0.46295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-4.72459177D-10. 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 6 DidBck=T Rises=F RFO-DIIS coefs: 0.71875 0.23259 0.04867 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00012447 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82442 0.00000 -0.00003 0.00004 0.00001 2.82443 R2 2.97115 0.00000 0.00008 -0.00008 0.00000 2.97115 R3 2.05335 -0.00000 -0.00001 0.00000 -0.00000 2.05335 R4 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R5 2.06810 -0.00000 0.00001 -0.00001 -0.00001 2.06810 R6 2.06383 -0.00000 0.00000 -0.00000 -0.00000 2.06383 R7 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R8 1.84488 -0.00000 0.00001 -0.00002 -0.00000 1.84487 R9 1.84483 -0.00000 0.00001 -0.00002 -0.00001 1.84483 A1 1.87543 0.00000 -0.00001 0.00003 0.00002 1.87545 A2 2.00041 -0.00000 0.00001 -0.00002 -0.00002 2.00040 A3 2.01113 -0.00000 0.00001 -0.00000 0.00000 2.01113 A4 1.76384 -0.00000 -0.00000 -0.00002 -0.00002 1.76382 A5 1.82907 -0.00000 0.00001 -0.00001 0.00000 1.82907 A6 1.95518 0.00000 -0.00002 0.00003 0.00001 1.95518 A7 1.86441 -0.00000 0.00002 -0.00004 -0.00002 1.86439 A8 1.96246 -0.00000 -0.00001 0.00001 -0.00000 1.96246 A9 1.95504 -0.00000 0.00001 -0.00002 -0.00001 1.95503 A10 1.86646 0.00000 -0.00002 0.00003 0.00002 1.86648 A11 1.88283 0.00000 -0.00000 0.00001 0.00001 1.88284 A12 1.92754 0.00000 -0.00001 0.00001 0.00000 1.92754 A13 1.97301 0.00000 -0.00007 0.00009 0.00002 1.97303 A14 1.99102 0.00000 -0.00005 0.00006 0.00002 1.99103 A15 1.91145 -0.00000 -0.00000 -0.00000 -0.00000 1.91144 D1 3.10705 -0.00000 -0.00000 -0.00009 -0.00009 3.10696 D2 -1.13384 -0.00000 -0.00002 -0.00007 -0.00009 -1.13393 D3 1.04900 -0.00000 -0.00002 -0.00007 -0.00009 1.04891 D4 1.16234 0.00000 -0.00000 -0.00008 -0.00008 1.16226 D5 -3.07855 0.00000 -0.00002 -0.00006 -0.00007 -3.07862 D6 -0.89570 -0.00000 -0.00002 -0.00006 -0.00008 -0.89578 D7 -1.14514 0.00000 0.00001 -0.00009 -0.00007 -1.14522 D8 0.89715 0.00000 0.00000 -0.00007 -0.00007 0.89708 D9 3.08000 -0.00000 -0.00000 -0.00007 -0.00007 3.07992 D10 0.92760 0.00000 -0.00028 -0.00007 -0.00035 0.92725 D11 3.12668 0.00000 -0.00039 0.00006 -0.00032 3.12635 D12 3.02934 -0.00000 -0.00028 -0.00009 -0.00037 3.02898 D13 -1.05476 -0.00000 -0.00038 0.00004 -0.00034 -1.05510 D14 -1.21983 -0.00000 -0.00030 -0.00007 -0.00037 -1.22020 D15 0.97925 -0.00000 -0.00040 0.00006 -0.00034 0.97891 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-8.896931D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4946 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5723 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R8 R(6,7) 0.9763 -DE/DX = 0.0 ! ! R9 R(6,8) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4543 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.6152 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.2292 -DE/DX = 0.0 ! ! A4 A(6,1,9) 101.0604 -DE/DX = 0.0 ! ! A5 A(6,1,10) 104.798 -DE/DX = 0.0 ! ! A6 A(9,1,10) 112.0233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.823 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4408 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.0155 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.9404 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8781 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.4398 -DE/DX = 0.0 ! ! A13 A(1,6,7) 113.045 -DE/DX = 0.0 ! ! A14 A(1,6,8) 114.0768 -DE/DX = 0.0 ! ! A15 A(7,6,8) 109.5178 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.0209 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.9644 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1035 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 66.5973 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -176.388 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -51.3201 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -65.6118 -DE/DX = 0.0 ! ! D8 D(10,1,2,4) 51.4029 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 176.4708 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 53.1474 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.1454 -DE/DX = 0.0 ! ! D12 D(9,1,6,7) 173.5685 -DE/DX = 0.0 ! ! D13 D(9,1,6,8) -60.4335 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) -69.8911 -DE/DX = 0.0 ! ! D15 D(10,1,6,8) 56.1068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019746 0.094705 0.099382 2 6 0 0.029275 -0.070819 1.584775 3 1 0 1.078021 -0.064256 1.897481 4 1 0 -0.461535 0.757831 2.099750 5 1 0 -0.405723 -1.021443 1.892701 6 8 0 -1.479015 0.035910 -0.372076 7 1 0 -2.054229 0.665178 0.103577 8 1 0 -1.598486 0.148133 -1.334461 9 1 0 0.444527 -0.739859 -0.451740 10 1 0 0.387483 1.051942 -0.262722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494617 0.000000 3 H 2.092457 1.094393 0.000000 4 H 2.161676 1.092133 1.756978 0.000000 5 H 2.154717 1.089829 1.765708 1.792150 0.000000 6 O 1.572264 2.472973 3.420432 2.768820 2.720141 7 H 2.151007 2.660193 3.682547 2.555380 2.960275 8 H 2.162738 3.349550 4.201696 3.668541 3.633891 9 H 1.086587 2.183447 2.525192 3.094209 2.509705 10 H 1.087498 2.191381 2.527690 2.527570 3.094180 6 7 8 9 10 6 O 0.000000 7 H 0.976266 0.000000 8 H 0.976243 1.594675 0.000000 9 H 2.075615 2.919981 2.396170 0.000000 10 H 2.127932 2.499144 2.430960 1.802646 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081499 0.620779 0.051208 2 6 0 1.273473 -0.277666 -0.025440 3 1 0 2.158040 0.363466 0.039276 4 1 0 1.324180 -0.975470 0.813162 5 1 0 1.319034 -0.816093 -0.971879 6 8 0 -1.198601 -0.280799 -0.092027 7 1 0 -1.216349 -1.022810 0.542165 8 1 0 -2.040126 0.211494 -0.041679 9 1 0 -0.037530 1.288211 -0.797931 10 1 0 -0.048269 1.138920 0.998490 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8942369 8.4078162 7.3178991 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.48360 -10.47229 -10.36555 -1.37076 -1.00224 Alpha occ. eigenvalues -- -0.88488 -0.85237 -0.76200 -0.70855 -0.64225 Alpha occ. eigenvalues -- -0.61291 -0.59264 -0.56981 Alpha virt. eigenvalues -- -0.23408 -0.16849 -0.15649 -0.12229 -0.11694 Alpha virt. eigenvalues -- -0.10126 -0.07829 -0.06854 -0.05978 -0.05036 Alpha virt. eigenvalues -- -0.03910 -0.02179 -0.01157 -0.00251 0.00730 Alpha virt. eigenvalues -- 0.04343 0.05458 0.06013 0.07942 0.08897 Alpha virt. eigenvalues -- 0.12055 0.20016 0.21776 0.25592 0.25880 Alpha virt. eigenvalues -- 0.27440 0.29197 0.31419 0.36511 0.38639 Alpha virt. eigenvalues -- 0.39175 0.40722 0.42854 0.48580 0.49033 Alpha virt. eigenvalues -- 0.50782 0.59367 0.66178 0.67079 0.69015 Alpha virt. eigenvalues -- 0.74816 0.76891 0.78879 0.84020 0.86913 Alpha virt. eigenvalues -- 0.95386 1.00302 1.04378 1.05888 1.11450 Alpha virt. eigenvalues -- 1.16905 1.17859 1.26842 1.35398 1.37287 Alpha virt. eigenvalues -- 1.45468 1.48807 1.52412 1.55049 1.55761 Alpha virt. eigenvalues -- 1.61527 1.74134 1.82641 1.84417 1.91992 Alpha virt. eigenvalues -- 1.93806 1.97458 2.02062 2.03935 2.12976 Alpha virt. eigenvalues -- 2.14313 2.20816 2.21648 2.24442 2.30143 Alpha virt. eigenvalues -- 2.34104 2.44091 2.46315 2.50857 2.52160 Alpha virt. eigenvalues -- 2.62119 2.65331 2.73317 2.92122 2.99267 Alpha virt. eigenvalues -- 3.02000 3.09672 3.13142 3.15462 3.17918 Alpha virt. eigenvalues -- 3.23173 3.25272 3.31247 3.34862 3.61099 Alpha virt. eigenvalues -- 3.97962 4.01850 4.03586 4.30246 4.73534 Alpha virt. eigenvalues -- 5.17343 5.50663 6.63711 6.68726 6.71746 Alpha virt. eigenvalues -- 6.91432 6.95947 23.61906 23.79422 49.59894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951156 0.236391 -0.033600 -0.022060 -0.039716 0.105856 2 C 0.236391 5.036344 0.404525 0.393945 0.417696 -0.039691 3 H -0.033600 0.404525 0.466327 -0.015961 -0.016833 0.006026 4 H -0.022060 0.393945 -0.015961 0.516616 -0.026505 -0.009414 5 H -0.039716 0.417696 -0.016833 -0.026505 0.486743 0.002970 6 O 0.105856 -0.039691 0.006026 -0.009414 0.002970 7.560697 7 H -0.000150 -0.002370 -0.000280 0.006670 -0.002016 0.321757 8 H -0.004474 0.001698 -0.000291 0.000564 0.000204 0.328277 9 H 0.425174 -0.036162 -0.002424 0.005395 -0.005292 -0.030878 10 H 0.425825 -0.036213 -0.002455 -0.006023 0.004998 -0.031583 7 8 9 10 1 C -0.000150 -0.004474 0.425174 0.425825 2 C -0.002370 0.001698 -0.036162 -0.036213 3 H -0.000280 -0.000291 -0.002424 -0.002455 4 H 0.006670 0.000564 0.005395 -0.006023 5 H -0.002016 0.000204 -0.005292 0.004998 6 O 0.321757 0.328277 -0.030878 -0.031583 7 H 0.337874 -0.018839 0.004676 -0.004621 8 H -0.018839 0.325876 0.000035 0.000905 9 H 0.004676 0.000035 0.475459 -0.026772 10 H -0.004621 0.000905 -0.026772 0.484982 Mulliken charges: 1 1 C -0.044402 2 C -0.376162 3 H 0.194967 4 H 0.156772 5 H 0.177751 6 O -0.214017 7 H 0.357299 8 H 0.366046 9 H 0.190788 10 H 0.190958 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337345 2 C 0.153328 6 O 0.509327 Electronic spatial extent (au): = 199.8089 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0164 Y= 0.1595 Z= 1.1554 Tot= 3.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8444 YY= -14.6717 ZZ= -17.2275 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0702 YY= -1.7572 ZZ= -4.3130 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0896 YYY= -1.9090 ZZZ= 0.6228 XYY= -4.4040 XXY= -0.1427 XXZ= 1.5839 XZZ= -2.4235 YZZ= -0.3798 YYZ= 1.5524 XYZ= 2.1006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.4803 YYYY= -49.3994 ZZZZ= -28.9878 XXXY= 2.0702 XXXZ= -1.6565 YYYX= 4.9468 YYYZ= -3.1493 ZZZX= -1.5221 ZZZY= -0.6551 XXYY= -29.7351 XXZZ= -30.3936 YYZZ= -10.2005 XXYZ= -2.5818 YYXZ= -1.8601 ZZXY= -0.1113 N-N= 8.768877701999D+01 E-N=-5.316360668220D+02 KE= 1.547584966114D+02 B after Tr= 0.029976 -0.057473 -0.088795 Rot= 0.999822 0.014959 0.010662 0.004356 Ang= 2.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.49461747 B2=1.09439294 B3=1.09213301 B4=1.08982924 B5=1.57226413 B6=0.97626595 B7=0.97624338 B8=1.08658685 B9=1.0874983 A1=106.82303587 A2=112.44076894 A3=112.01551726 A4=107.45427937 A5=113.04497605 A6=114.07682055 A7=114.61519618 A8=115.2291845 D1=117.01465353 D2=-117.91743193 D3=178.02090839 D4=53.14744934 D5=179.14540803 D6=66.59733038 D7=-65.61176136 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H7O1(1+)\ESSELMAN\15- Aug-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H7O(+1)\\1,1\C,0.019746 0825,0.0947047081,0.0993817799\C,0.0292748268,-0.070818875,1.584774832 8\H,1.0780206111,-0.0642563008,1.8974809717\H,-0.4615346767,0.75783118 71,2.0997501897\H,-0.4057230021,-1.0214428939,1.8927011822\O,-1.479015 0679,0.0359102368,-0.3720762929\H,-2.0542294145,0.6651777411,0.1035770 158\H,-1.5984862684,0.1481331034,-1.3344607215\H,0.4445271316,-0.73985 91583,-0.4517399861\H,0.3874830479,1.0519417263,-0.2627223048\\Version =ES64L-G16RevC.01\State=1-A\HF=-155.4048616\RMSD=2.497e-09\RMSF=2.440e -06\Dipole=-0.6547339,0.5369573,-0.949718\Quadrupole=1.1488926,-3.0260 115,1.8771189,-1.9326928,2.8057886,-0.5972654\PG=C01 [X(C2H7O1)]\\@ The archive entry for this job was punched. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 10 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 15 11:33:48 2026. 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-1704971/395678/Gau-618718.chk" --------- C2H7O(+1) --------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0197460825,0.0947047081,0.0993817799 C,0,0.0292748268,-0.070818875,1.5847748328 H,0,1.0780206111,-0.0642563008,1.8974809717 H,0,-0.4615346767,0.7578311871,2.0997501897 H,0,-0.4057230021,-1.0214428939,1.8927011822 O,0,-1.4790150679,0.0359102368,-0.3720762929 H,0,-2.0542294145,0.6651777411,0.1035770158 H,0,-1.5984862684,0.1481331034,-1.3344607215 H,0,0.4445271316,-0.7398591583,-0.4517399861 H,0,0.3874830479,1.0519417263,-0.2627223048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4946 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5723 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(6,7) 0.9763 calculate D2E/DX2 analytically ! ! R9 R(6,8) 0.9762 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.4543 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.6152 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.2292 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 101.0604 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 104.798 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 112.0233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.823 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.4408 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.0155 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.9404 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.8781 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.4398 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 113.045 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 114.0768 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 109.5178 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.0209 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -64.9644 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.1035 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 66.5973 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,4) -176.388 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,5) -51.3201 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -65.6118 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,4) 51.4029 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,5) 176.4708 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 53.1474 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.1454 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,7) 173.5685 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,8) -60.4335 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,7) -69.8911 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,8) 56.1068 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 0.019746 0.094705 0.099382 2 6 0 0.029275 -0.070819 1.584775 3 1 0 1.078021 -0.064256 1.897481 4 1 0 -0.461535 0.757831 2.099750 5 1 0 -0.405723 -1.021443 1.892701 6 8 0 -1.479015 0.035910 -0.372076 7 1 0 -2.054229 0.665178 0.103577 8 1 0 -1.598486 0.148133 -1.334461 9 1 0 0.444527 -0.739859 -0.451740 10 1 0 0.387483 1.051942 -0.262722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494617 0.000000 3 H 2.092457 1.094393 0.000000 4 H 2.161676 1.092133 1.756978 0.000000 5 H 2.154717 1.089829 1.765708 1.792150 0.000000 6 O 1.572264 2.472973 3.420432 2.768820 2.720141 7 H 2.151007 2.660193 3.682547 2.555380 2.960275 8 H 2.162738 3.349550 4.201696 3.668541 3.633891 9 H 1.086587 2.183447 2.525192 3.094209 2.509705 10 H 1.087498 2.191381 2.527690 2.527570 3.094180 6 7 8 9 10 6 O 0.000000 7 H 0.976266 0.000000 8 H 0.976243 1.594675 0.000000 9 H 2.075615 2.919981 2.396170 0.000000 10 H 2.127932 2.499144 2.430960 1.802646 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081499 0.620779 0.051208 2 6 0 1.273473 -0.277666 -0.025440 3 1 0 2.158040 0.363466 0.039276 4 1 0 1.324180 -0.975470 0.813162 5 1 0 1.319034 -0.816093 -0.971879 6 8 0 -1.198601 -0.280799 -0.092027 7 1 0 -1.216349 -1.022810 0.542165 8 1 0 -2.040126 0.211494 -0.041679 9 1 0 -0.037530 1.288211 -0.797931 10 1 0 -0.048269 1.138920 0.998490 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8942369 8.4078162 7.3178991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6887770200 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395678/Gau-618718.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44373727. 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) = -155.404861595 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.32968642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=44327470. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.33D-15 3.03D-09 XBig12= 1.82D+01 2.08D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.33D-15 3.03D-09 XBig12= 5.25D-01 2.01D-01. 30 vectors produced by pass 2 Test12= 4.33D-15 3.03D-09 XBig12= 6.04D-03 1.48D-02. 30 vectors produced by pass 3 Test12= 4.33D-15 3.03D-09 XBig12= 1.25D-05 6.92D-04. 30 vectors produced by pass 4 Test12= 4.33D-15 3.03D-09 XBig12= 1.04D-08 1.36D-05. 12 vectors produced by pass 5 Test12= 4.33D-15 3.03D-09 XBig12= 5.43D-12 3.97D-07. 3 vectors produced by pass 6 Test12= 4.33D-15 3.03D-09 XBig12= 3.40D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 165 with 33 vectors. Isotropic polarizability for W= 0.000000 28.57 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.48360 -10.47229 -10.36555 -1.37076 -1.00224 Alpha occ. eigenvalues -- -0.88488 -0.85237 -0.76200 -0.70855 -0.64225 Alpha occ. eigenvalues -- -0.61291 -0.59264 -0.56981 Alpha virt. eigenvalues -- -0.23408 -0.16849 -0.15649 -0.12229 -0.11694 Alpha virt. eigenvalues -- -0.10126 -0.07829 -0.06854 -0.05978 -0.05036 Alpha virt. eigenvalues -- -0.03910 -0.02179 -0.01157 -0.00251 0.00730 Alpha virt. eigenvalues -- 0.04343 0.05458 0.06013 0.07942 0.08897 Alpha virt. eigenvalues -- 0.12055 0.20016 0.21776 0.25592 0.25880 Alpha virt. eigenvalues -- 0.27440 0.29197 0.31419 0.36511 0.38639 Alpha virt. eigenvalues -- 0.39175 0.40722 0.42854 0.48580 0.49033 Alpha virt. eigenvalues -- 0.50782 0.59367 0.66178 0.67079 0.69015 Alpha virt. eigenvalues -- 0.74816 0.76891 0.78879 0.84020 0.86913 Alpha virt. eigenvalues -- 0.95386 1.00302 1.04378 1.05888 1.11450 Alpha virt. eigenvalues -- 1.16905 1.17859 1.26842 1.35398 1.37287 Alpha virt. eigenvalues -- 1.45468 1.48807 1.52412 1.55049 1.55761 Alpha virt. eigenvalues -- 1.61527 1.74134 1.82641 1.84417 1.91992 Alpha virt. eigenvalues -- 1.93806 1.97458 2.02062 2.03935 2.12976 Alpha virt. eigenvalues -- 2.14313 2.20816 2.21648 2.24442 2.30143 Alpha virt. eigenvalues -- 2.34104 2.44091 2.46315 2.50857 2.52160 Alpha virt. eigenvalues -- 2.62119 2.65331 2.73317 2.92122 2.99267 Alpha virt. eigenvalues -- 3.02000 3.09672 3.13142 3.15462 3.17918 Alpha virt. eigenvalues -- 3.23173 3.25272 3.31247 3.34862 3.61099 Alpha virt. eigenvalues -- 3.97962 4.01850 4.03586 4.30246 4.73534 Alpha virt. eigenvalues -- 5.17343 5.50663 6.63711 6.68726 6.71746 Alpha virt. eigenvalues -- 6.91432 6.95947 23.61906 23.79422 49.59894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951156 0.236391 -0.033600 -0.022060 -0.039716 0.105856 2 C 0.236391 5.036344 0.404525 0.393945 0.417696 -0.039691 3 H -0.033600 0.404525 0.466327 -0.015961 -0.016833 0.006026 4 H -0.022060 0.393945 -0.015961 0.516616 -0.026505 -0.009414 5 H -0.039716 0.417696 -0.016833 -0.026505 0.486743 0.002970 6 O 0.105856 -0.039691 0.006026 -0.009414 0.002970 7.560697 7 H -0.000150 -0.002370 -0.000280 0.006670 -0.002016 0.321757 8 H -0.004474 0.001698 -0.000291 0.000564 0.000204 0.328277 9 H 0.425174 -0.036162 -0.002424 0.005395 -0.005292 -0.030878 10 H 0.425825 -0.036213 -0.002455 -0.006023 0.004998 -0.031583 7 8 9 10 1 C -0.000150 -0.004474 0.425174 0.425825 2 C -0.002370 0.001698 -0.036162 -0.036213 3 H -0.000280 -0.000291 -0.002424 -0.002455 4 H 0.006670 0.000564 0.005395 -0.006023 5 H -0.002016 0.000204 -0.005292 0.004998 6 O 0.321757 0.328277 -0.030878 -0.031583 7 H 0.337874 -0.018839 0.004676 -0.004621 8 H -0.018839 0.325876 0.000035 0.000905 9 H 0.004676 0.000035 0.475459 -0.026772 10 H -0.004621 0.000905 -0.026772 0.484982 Mulliken charges: 1 1 C -0.044402 2 C -0.376162 3 H 0.194967 4 H 0.156772 5 H 0.177751 6 O -0.214017 7 H 0.357299 8 H 0.366046 9 H 0.190788 10 H 0.190958 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337345 2 C 0.153328 6 O 0.509327 APT charges: 1 1 C 0.603461 2 C -0.080897 3 H 0.094031 4 H 0.040789 5 H 0.057657 6 O -0.545709 7 H 0.370453 8 H 0.381201 9 H 0.049077 10 H 0.029936 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.682474 2 C 0.111580 6 O 0.205946 Electronic spatial extent (au): = 199.8089 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0164 Y= 0.1595 Z= 1.1554 Tot= 3.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8444 YY= -14.6717 ZZ= -17.2275 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0702 YY= -1.7572 ZZ= -4.3130 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0896 YYY= -1.9090 ZZZ= 0.6228 XYY= -4.4040 XXY= -0.1427 XXZ= 1.5839 XZZ= -2.4235 YZZ= -0.3798 YYZ= 1.5524 XYZ= 2.1006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.4804 YYYY= -49.3994 ZZZZ= -28.9878 XXXY= 2.0702 XXXZ= -1.6565 YYYX= 4.9468 YYYZ= -3.1493 ZZZX= -1.5221 ZZZY= -0.6551 XXYY= -29.7351 XXZZ= -30.3937 YYZZ= -10.2005 XXYZ= -2.5818 YYXZ= -1.8601 ZZXY= -0.1113 N-N= 8.768877701999D+01 E-N=-5.316360651345D+02 KE= 1.547584960387D+02 Exact polarizability: 32.991 -0.312 27.509 -0.254 -0.509 25.208 Approx polarizability: 41.123 0.491 36.853 -0.038 -1.008 34.448 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3180 -6.1722 0.0000 0.0006 0.0009 3.9084 Low frequencies --- 191.8195 257.7691 364.0582 Diagonal vibrational polarizability: 23.4467116 24.4459629 14.3786399 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 -- 191.8194 257.7690 364.0581 Red. masses -- 1.0591 1.1048 2.4527 Frc consts -- 0.0230 0.0433 0.1915 IR Inten -- 51.2055 2.8271 3.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 -0.00 0.01 -0.07 -0.03 0.16 0.03 2 6 -0.02 -0.01 0.04 -0.01 -0.00 -0.00 -0.20 -0.05 -0.01 3 1 -0.00 -0.03 -0.05 -0.00 -0.07 0.61 0.03 -0.38 -0.07 4 1 -0.02 0.08 0.11 -0.35 -0.32 -0.24 -0.40 -0.08 -0.02 5 1 -0.04 -0.11 0.09 0.33 0.34 -0.18 -0.47 -0.09 -0.01 6 8 -0.00 0.03 -0.02 0.00 -0.00 0.05 0.21 -0.05 -0.00 7 1 0.35 -0.37 -0.47 0.10 -0.00 0.05 0.34 0.03 0.09 8 1 -0.02 -0.07 0.67 -0.00 -0.03 0.14 0.04 -0.31 -0.24 9 1 0.02 -0.02 -0.06 -0.01 -0.05 -0.12 -0.03 0.17 0.04 10 1 -0.00 0.05 -0.05 0.02 0.08 -0.11 -0.04 0.14 0.04 4 5 6 A A A Frequencies -- 628.6487 713.5702 823.8781 Red. masses -- 5.3888 1.1462 1.0867 Frc consts -- 1.2548 0.3439 0.4346 IR Inten -- 96.3028 217.5685 1.4369 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.32 0.04 -0.02 -0.02 -0.00 -0.00 -0.01 0.07 2 6 0.05 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 0.04 3 1 0.34 -0.37 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.17 4 1 -0.20 -0.03 -0.01 -0.03 0.02 0.02 0.27 -0.27 -0.21 5 1 -0.22 0.01 -0.01 -0.01 -0.02 0.02 -0.31 0.31 -0.16 6 8 -0.27 -0.22 -0.06 0.01 -0.04 -0.08 0.01 -0.01 -0.02 7 1 -0.14 -0.01 0.19 0.17 0.44 0.51 -0.05 0.02 0.01 8 1 -0.27 -0.25 0.17 0.24 0.31 0.55 0.08 0.11 0.10 9 1 0.07 0.21 -0.01 0.01 0.11 0.10 0.22 -0.38 -0.26 10 1 0.05 0.15 0.09 -0.06 -0.15 0.07 -0.23 0.41 -0.19 7 8 9 A A A Frequencies -- 920.4693 951.4801 1138.9491 Red. masses -- 1.1183 2.0681 1.6631 Frc consts -- 0.5583 1.1031 1.2711 IR Inten -- 8.6069 28.4148 17.7683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.19 0.05 -0.00 -0.07 0.12 0.11 2 6 -0.01 -0.08 0.01 0.23 -0.04 0.01 0.02 -0.13 -0.08 3 1 -0.22 0.25 -0.03 0.54 -0.49 -0.07 -0.18 0.14 0.19 4 1 0.33 -0.08 -0.02 -0.07 -0.20 -0.10 0.17 0.12 0.12 5 1 0.17 0.06 -0.05 -0.14 -0.14 0.04 0.46 -0.24 0.01 6 8 -0.03 0.04 -0.01 -0.02 0.04 -0.00 0.02 -0.03 -0.04 7 1 0.49 0.22 0.20 0.19 0.09 0.07 -0.15 0.00 -0.00 8 1 -0.33 -0.46 -0.07 -0.14 -0.15 -0.03 0.11 0.12 0.10 9 1 0.26 0.09 0.03 -0.21 0.10 0.05 -0.39 -0.18 -0.09 10 1 -0.01 -0.00 0.01 -0.36 0.05 -0.02 0.19 0.49 -0.03 10 11 12 A A A Frequencies -- 1198.3503 1285.4236 1397.4690 Red. masses -- 1.5897 1.1404 1.1963 Frc consts -- 1.3451 1.1102 1.3765 IR Inten -- 9.5178 2.9039 11.4653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.11 -0.00 -0.01 -0.04 -0.11 0.02 -0.01 2 6 -0.00 -0.11 0.08 0.00 0.01 0.09 0.00 0.04 0.01 3 1 -0.15 0.14 -0.20 0.02 0.00 -0.13 0.10 -0.09 -0.04 4 1 0.38 -0.23 -0.06 0.15 -0.22 -0.10 0.05 -0.13 -0.13 5 1 0.10 0.21 -0.10 -0.21 0.21 -0.03 0.09 -0.14 0.11 6 8 0.03 -0.04 0.05 -0.00 0.01 -0.03 -0.01 -0.04 0.00 7 1 -0.29 -0.16 -0.11 0.05 0.05 0.02 -0.10 -0.07 -0.02 8 1 0.21 0.26 0.01 -0.06 -0.07 0.00 0.06 0.08 0.00 9 1 -0.03 0.44 0.11 -0.58 -0.03 0.03 0.67 0.19 0.01 10 1 -0.30 -0.24 0.05 0.67 0.02 0.04 0.60 0.14 0.04 13 14 15 A A A Frequencies -- 1419.8276 1474.9495 1496.9097 Red. masses -- 1.1935 1.0342 1.0938 Frc consts -- 1.4176 1.3256 1.4441 IR Inten -- 28.6518 13.4333 4.5176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.00 0.00 -0.03 -0.05 0.02 0.00 2 6 0.12 -0.05 -0.01 -0.00 0.00 -0.04 0.03 -0.07 -0.00 3 1 -0.35 0.57 0.08 0.02 -0.09 0.67 0.09 -0.13 -0.05 4 1 -0.48 -0.06 0.02 0.52 0.15 0.07 -0.10 0.46 0.43 5 1 -0.52 -0.06 -0.02 -0.48 -0.09 0.01 -0.05 0.56 -0.35 6 8 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.05 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.00 0.01 8 1 0.01 -0.00 0.02 0.02 0.04 -0.02 0.01 0.02 -0.01 9 1 0.09 0.10 0.04 0.02 0.08 0.02 0.17 -0.11 -0.12 10 1 0.07 0.08 -0.02 0.03 -0.03 -0.01 0.17 -0.13 0.11 16 17 18 A A A Frequencies -- 1501.2505 1662.5241 3036.9853 Red. masses -- 1.1043 1.0847 1.0370 Frc consts -- 1.4664 1.7665 5.6352 IR Inten -- 7.5647 135.4974 6.8168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.05 0.02 -0.01 3 1 0.05 -0.08 -0.04 -0.02 0.03 -0.03 0.53 0.39 0.03 4 1 -0.02 0.14 0.12 -0.03 -0.02 -0.01 0.02 -0.38 0.46 5 1 0.04 0.17 -0.10 0.01 -0.01 0.00 0.01 -0.22 -0.40 6 8 -0.01 -0.01 -0.00 -0.06 -0.03 0.02 0.00 0.00 -0.00 7 1 0.01 -0.01 -0.00 0.69 -0.11 -0.09 -0.00 -0.00 0.00 8 1 -0.01 0.00 -0.00 0.26 0.52 -0.39 -0.00 0.00 0.00 9 1 -0.05 0.49 0.45 -0.05 -0.03 -0.01 -0.00 0.02 -0.02 10 1 -0.05 0.57 -0.36 0.02 0.03 0.01 -0.00 0.00 0.01 19 20 21 A A A Frequencies -- 3094.1143 3107.6416 3128.5743 Red. masses -- 1.0957 1.0631 1.1035 Frc consts -- 6.1805 6.0492 6.3640 IR Inten -- 2.5489 1.7886 1.0847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.02 2 6 -0.04 -0.07 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.09 3 1 0.56 0.40 0.05 0.16 0.11 0.02 0.17 0.12 -0.01 4 1 -0.03 0.38 -0.47 -0.02 0.18 -0.22 0.01 -0.27 0.31 5 1 -0.02 0.08 0.17 -0.00 -0.03 -0.04 -0.03 0.42 0.74 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 9 1 0.02 -0.14 0.20 -0.06 0.34 -0.45 -0.02 0.14 -0.18 10 1 0.03 -0.10 -0.20 -0.09 0.34 0.65 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 3184.2589 3644.1230 3729.4380 Red. masses -- 1.1167 1.0423 1.0888 Frc consts -- 6.6711 8.1548 8.9222 IR Inten -- 0.4131 172.9378 267.6621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.01 -0.08 0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.01 0.07 0.13 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 8 0.00 -0.00 0.00 -0.04 -0.01 0.03 -0.04 0.06 -0.03 7 1 -0.01 0.01 -0.01 -0.01 0.56 -0.45 -0.01 -0.52 0.45 8 1 0.00 -0.00 -0.00 0.59 -0.36 -0.01 0.61 -0.37 -0.04 9 1 0.09 -0.46 0.59 0.00 0.01 -0.01 -0.00 -0.01 0.00 10 1 -0.08 0.29 0.54 0.01 0.00 -0.01 0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 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: 47.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 58.416759 214.650411 246.620126 X 0.999716 -0.020390 -0.012298 Y 0.019788 0.998687 -0.047255 Z 0.013245 0.046998 0.998807 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.48269 0.40351 0.35120 Rotational constants (GHZ): 30.89424 8.40782 7.31790 Zero-point vibrational energy 241361.4 (Joules/Mol) 57.68677 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 275.99 370.87 523.80 904.49 1026.67 (Kelvin) 1185.38 1324.35 1368.97 1638.69 1724.16 1849.44 2010.65 2042.82 2122.12 2153.72 2159.96 2392.00 4369.54 4451.74 4471.20 4501.32 4581.44 5243.08 5365.83 Zero-point correction= 0.091930 (Hartree/Particle) Thermal correction to Energy= 0.096658 Thermal correction to Enthalpy= 0.097602 Thermal correction to Gibbs Free Energy= 0.066035 Sum of electronic and zero-point Energies= -155.312932 Sum of electronic and thermal Energies= -155.308203 Sum of electronic and thermal Enthalpies= -155.307259 Sum of electronic and thermal Free Energies= -155.338827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.654 15.492 66.440 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.471 Rotational 0.889 2.981 22.652 Vibrational 58.877 9.530 6.317 Vibration 1 0.634 1.851 2.210 Vibration 2 0.667 1.750 1.677 Vibration 3 0.738 1.546 1.105 Q Log10(Q) Ln(Q) Total Bot 0.422788D-30 -30.373877 -69.938436 Total V=0 0.814367D+12 11.910820 27.425678 Vib (Bot) 0.167432D-41 -41.776160 -96.193164 Vib (Bot) 1 0.104268D+01 0.018153 0.041798 Vib (Bot) 2 0.754334D+00 -0.122436 -0.281920 Vib (Bot) 3 0.502099D+00 -0.299211 -0.688958 Vib (V=0) 0.322505D+01 0.508537 1.170950 Vib (V=0) 1 0.165637D+01 0.219157 0.504628 Vib (V=0) 2 0.140500D+01 0.147675 0.340035 Vib (V=0) 3 0.120859D+01 0.082280 0.189457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.126850D+08 7.103289 16.355927 Rotational 0.199065D+05 4.298994 9.898801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000503 0.000003162 -0.000000900 2 6 0.000005252 -0.000001629 0.000008265 3 1 -0.000001415 0.000000921 -0.000003484 4 1 -0.000000413 -0.000000067 -0.000001353 5 1 -0.000002424 0.000000957 -0.000001047 6 8 0.000000891 0.000000753 -0.000003466 7 1 0.000000320 -0.000002347 -0.000002252 8 1 -0.000001115 0.000000487 0.000003125 9 1 -0.000001669 -0.000000685 0.000001657 10 1 0.000000071 -0.000001552 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008265 RMS 0.000002439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003844 RMS 0.000001599 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 --- 0.00125 0.00275 0.01960 0.03662 0.04053 Eigenvalues --- 0.04389 0.05151 0.06815 0.09952 0.11157 Eigenvalues --- 0.11982 0.12265 0.12761 0.16506 0.18083 Eigenvalues --- 0.23545 0.31584 0.33400 0.33803 0.34641 Eigenvalues --- 0.34655 0.35339 0.48867 0.48950 Angle between quadratic step and forces= 78.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012001 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82442 0.00000 0.00000 0.00001 0.00001 2.82443 R2 2.97115 0.00000 0.00000 -0.00000 -0.00000 2.97115 R3 2.05335 -0.00000 0.00000 -0.00000 -0.00000 2.05335 R4 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R5 2.06810 -0.00000 0.00000 -0.00001 -0.00001 2.06809 R6 2.06383 -0.00000 0.00000 -0.00000 -0.00000 2.06383 R7 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R8 1.84488 -0.00000 0.00000 -0.00001 -0.00001 1.84487 R9 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84483 A1 1.87543 0.00000 0.00000 0.00002 0.00002 1.87545 A2 2.00041 -0.00000 0.00000 -0.00002 -0.00002 2.00039 A3 2.01113 -0.00000 0.00000 0.00001 0.00001 2.01113 A4 1.76384 -0.00000 0.00000 -0.00002 -0.00002 1.76382 A5 1.82907 -0.00000 0.00000 0.00000 0.00000 1.82907 A6 1.95518 0.00000 0.00000 0.00001 0.00001 1.95519 A7 1.86441 -0.00000 0.00000 -0.00003 -0.00003 1.86438 A8 1.96246 -0.00000 0.00000 -0.00000 -0.00000 1.96246 A9 1.95504 -0.00000 0.00000 -0.00001 -0.00001 1.95503 A10 1.86646 0.00000 0.00000 0.00002 0.00002 1.86648 A11 1.88283 0.00000 0.00000 0.00002 0.00002 1.88285 A12 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A13 1.97301 0.00000 0.00000 0.00002 0.00002 1.97303 A14 1.99102 0.00000 0.00000 0.00002 0.00002 1.99103 A15 1.91145 -0.00000 0.00000 -0.00001 -0.00001 1.91144 D1 3.10705 -0.00000 0.00000 -0.00010 -0.00010 3.10695 D2 -1.13384 -0.00000 0.00000 -0.00009 -0.00009 -1.13393 D3 1.04900 -0.00000 0.00000 -0.00010 -0.00010 1.04890 D4 1.16234 0.00000 0.00000 -0.00008 -0.00008 1.16227 D5 -3.07855 0.00000 0.00000 -0.00007 -0.00007 -3.07862 D6 -0.89570 -0.00000 0.00000 -0.00008 -0.00008 -0.89578 D7 -1.14514 0.00000 0.00000 -0.00007 -0.00007 -1.14522 D8 0.89715 0.00000 0.00000 -0.00007 -0.00007 0.89708 D9 3.08000 -0.00000 0.00000 -0.00008 -0.00008 3.07992 D10 0.92760 0.00000 0.00000 -0.00033 -0.00033 0.92727 D11 3.12668 0.00000 0.00000 -0.00031 -0.00031 3.12637 D12 3.02934 -0.00000 0.00000 -0.00035 -0.00035 3.02899 D13 -1.05476 -0.00000 0.00000 -0.00033 -0.00033 -1.05510 D14 -1.21983 -0.00000 0.00000 -0.00035 -0.00035 -1.22018 D15 0.97925 -0.00000 0.00000 -0.00033 -0.00033 0.97892 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-8.504459D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4946 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5723 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R8 R(6,7) 0.9763 -DE/DX = 0.0 ! ! R9 R(6,8) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.4543 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.6152 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.2292 -DE/DX = 0.0 ! ! A4 A(6,1,9) 101.0604 -DE/DX = 0.0 ! ! A5 A(6,1,10) 104.798 -DE/DX = 0.0 ! ! A6 A(9,1,10) 112.0233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.823 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4408 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.0155 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.9404 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8781 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.4398 -DE/DX = 0.0 ! ! A13 A(1,6,7) 113.045 -DE/DX = 0.0 ! ! A14 A(1,6,8) 114.0768 -DE/DX = 0.0 ! ! A15 A(7,6,8) 109.5178 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.0209 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.9644 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1035 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 66.5973 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -176.388 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -51.3201 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -65.6118 -DE/DX = 0.0 ! ! D8 D(10,1,2,4) 51.4029 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 176.4708 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 53.1474 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.1454 -DE/DX = 0.0 ! ! D12 D(9,1,6,7) 173.5685 -DE/DX = 0.0 ! ! D13 D(9,1,6,8) -60.4335 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) -69.8911 -DE/DX = 0.0 ! ! D15 D(10,1,6,8) 56.1068 -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 0.127238D+01 0.323408D+01 0.107877D+02 x -0.654734D+00 -0.166417D+01 -0.555106D+01 y 0.536957D+00 0.136481D+01 0.455251D+01 z -0.949718D+00 -0.241394D+01 -0.805204D+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 0.285694D+02 0.423354D+01 0.471045D+01 aniso 0.701586D+01 0.103964D+01 0.115676D+01 xx 0.291900D+02 0.432551D+01 0.481278D+01 yx -0.859812D+00 -0.127411D+00 -0.141764D+00 yy 0.252760D+02 0.374551D+01 0.416744D+01 zx 0.252217D+01 0.373748D+00 0.415850D+00 zy -0.344880D+00 -0.511059D-01 -0.568630D-01 zz 0.312422D+02 0.462961D+01 0.515114D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04272855 -0.24461060 -0.08385462 6 -1.51074247 -1.15052394 -2.32027840 1 -0.13191393 -1.65746595 -3.77591964 1 -2.60366502 -2.85211476 -1.90855924 1 -2.73093621 0.31935245 -3.08972203 8 -2.00092994 0.58331352 1.99164844 1 -3.23778437 -0.72872955 2.38190330 1 -1.23027518 1.18842400 3.55476708 1 0.97809557 1.51135709 -0.38509909 1 1.12386809 -1.66669916 0.83268527 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127238D+01 0.323408D+01 0.107877D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127238D+01 0.323408D+01 0.107877D+02 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 0.285694D+02 0.423354D+01 0.471045D+01 aniso 0.701586D+01 0.103964D+01 0.115676D+01 xx 0.273335D+02 0.405040D+01 0.450668D+01 yx 0.668159D+00 0.990110D-01 0.110165D+00 yy 0.262103D+02 0.388396D+01 0.432149D+01 zx -0.492403D+00 -0.729667D-01 -0.811863D-01 zy 0.238957D+01 0.354098D+00 0.393987D+00 zz 0.321644D+02 0.476627D+01 0.530319D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H7O1(1+)\ESSELMAN\15- Aug-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H7O(+1)\\1,1\C,0.0197460825,0.0947047081,0.09938177 99\C,0.0292748268,-0.070818875,1.5847748328\H,1.0780206111,-0.06425630 08,1.8974809717\H,-0.4615346767,0.7578311871,2.0997501897\H,-0.4057230 021,-1.0214428939,1.8927011822\O,-1.4790150679,0.0359102368,-0.3720762 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Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 4 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 15 11:34:05 2026.