Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236684/Gau-2753830.inp" -scrdir="/scratch/webmo-1704971/236684/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2753831. 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 9-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C2H5OCl 2-chloroethanol isomer C -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.76 B7 1.09 B8 1.09 A1 109.47124 A2 109.47121 A3 109.4712 A4 109.4712 A5 109.47124 A6 109.47116 A7 109.47116 D1 -90.00001 D2 120.00005 D3 -120.00005 D4 180. D5 -59.99997 D6 59.99997 7 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(1,7) 1.76 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4713 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4711 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0001 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) -180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 150.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 30.0 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= 43 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 8 0 1.414214 0.000000 2.040000 4 1 0 1.744197 -0.989950 2.156667 5 1 0 -0.513832 0.889981 1.903334 6 1 0 -0.513832 -0.889981 1.903334 7 17 0 -1.659344 0.000000 -0.586667 8 1 0 0.513831 0.889981 -0.363333 9 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 O 2.482257 1.500000 0.000000 4 H 2.945070 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127934 2.949069 0.000000 6 H 2.163046 1.090000 2.127934 2.274393 1.779962 7 Cl 1.760000 2.697431 4.043035 4.482184 2.881730 8 H 1.090000 2.163046 2.716388 3.376143 2.488749 9 H 1.090000 2.163046 2.716388 2.806100 3.059760 6 7 8 9 6 H 0.000000 7 Cl 2.881730 0.000000 8 H 3.059760 2.358948 0.000000 9 H 2.488749 2.358948 1.779961 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.076601 0.607044 -0.046127 2 6 0 -0.976502 -0.516451 -0.027862 3 8 0 -2.349644 0.084327 -0.087415 4 1 0 -2.695468 0.264415 0.887508 5 1 0 -0.827425 -1.168212 -0.888725 6 1 0 -0.873139 -1.096459 0.889203 7 17 0 1.687754 -0.097869 0.023748 8 1 0 -0.026762 1.187051 -0.963191 9 1 0 -0.072476 1.258804 0.814736 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2896318 2.3848352 2.2813624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.2587035395 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.02D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=59445484. 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) = -614.710942123 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54978 -19.14802 -10.24149 -10.23568 -9.46459 Alpha occ. eigenvalues -- -7.22903 -7.21942 -7.21925 -1.00563 -0.87517 Alpha occ. eigenvalues -- -0.73456 -0.63045 -0.52180 -0.48528 -0.44210 Alpha occ. eigenvalues -- -0.43282 -0.40901 -0.35432 -0.32060 -0.30835 Alpha occ. eigenvalues -- -0.29237 Alpha virt. eigenvalues -- -0.02256 0.01032 0.01912 0.02973 0.04138 Alpha virt. eigenvalues -- 0.06640 0.07020 0.08144 0.08621 0.09306 Alpha virt. eigenvalues -- 0.10481 0.11733 0.14129 0.15018 0.16242 Alpha virt. eigenvalues -- 0.17153 0.17973 0.20934 0.21403 0.22384 Alpha virt. eigenvalues -- 0.23287 0.27784 0.28465 0.30406 0.36785 Alpha virt. eigenvalues -- 0.38707 0.39948 0.41400 0.42770 0.45654 Alpha virt. eigenvalues -- 0.46088 0.46559 0.48281 0.49161 0.50231 Alpha virt. eigenvalues -- 0.54500 0.57848 0.59872 0.60481 0.62840 Alpha virt. eigenvalues -- 0.66004 0.67565 0.73830 0.78773 0.82537 Alpha virt. eigenvalues -- 0.84449 0.90671 0.90785 0.97337 0.97960 Alpha virt. eigenvalues -- 1.04361 1.08477 1.10790 1.16371 1.17305 Alpha virt. eigenvalues -- 1.21515 1.23392 1.25661 1.31944 1.35991 Alpha virt. eigenvalues -- 1.39901 1.50911 1.61161 1.66095 1.69861 Alpha virt. eigenvalues -- 1.72915 1.83956 1.88823 1.94870 1.95008 Alpha virt. eigenvalues -- 2.02251 2.09328 2.14947 2.17271 2.23151 Alpha virt. eigenvalues -- 2.26543 2.28498 2.34316 2.36524 2.37919 Alpha virt. eigenvalues -- 2.38516 2.41110 2.42815 2.44745 2.54063 Alpha virt. eigenvalues -- 2.56854 2.57555 2.65625 2.68159 2.75045 Alpha virt. eigenvalues -- 2.76358 2.78253 2.82437 3.08384 3.21765 Alpha virt. eigenvalues -- 3.23330 3.29145 3.34861 3.42019 3.43769 Alpha virt. eigenvalues -- 3.44680 3.47610 3.50554 3.55657 3.71748 Alpha virt. eigenvalues -- 3.87334 4.16641 4.21431 4.34647 5.04680 Alpha virt. eigenvalues -- 5.24032 5.50351 6.84421 6.94486 6.99351 Alpha virt. eigenvalues -- 7.08749 7.32446 9.77034 23.81708 23.86503 Alpha virt. eigenvalues -- 25.90053 25.95008 26.96827 49.88597 215.76395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235942 0.208179 -0.094202 -0.010022 -0.066940 -0.041086 2 C 0.208179 4.914633 0.231332 0.009849 0.447809 0.409089 3 O -0.094202 0.231332 8.115483 0.240835 -0.040078 -0.024324 4 H -0.010022 0.009849 0.240835 0.494221 0.006941 -0.015733 5 H -0.066940 0.447809 -0.040078 0.006941 0.550717 -0.038646 6 H -0.041086 0.409089 -0.024324 -0.015733 -0.038646 0.586383 7 Cl 0.163273 -0.000325 0.012739 0.000084 0.004592 0.001492 8 H 0.431555 -0.063869 0.003775 -0.000421 -0.007365 0.007455 9 H 0.401339 -0.039248 0.002574 0.002167 0.007077 -0.009495 7 8 9 1 C 0.163273 0.431555 0.401339 2 C -0.000325 -0.063869 -0.039248 3 O 0.012739 0.003775 0.002574 4 H 0.000084 -0.000421 0.002167 5 H 0.004592 -0.007365 0.007077 6 H 0.001492 0.007455 -0.009495 7 Cl 16.925258 -0.040365 -0.043174 8 H -0.040365 0.558998 -0.042007 9 H -0.043174 -0.042007 0.588650 Mulliken charges: 1 1 C -0.228040 2 C -0.117450 3 O -0.448134 4 H 0.272078 5 H 0.135894 6 H 0.124866 7 Cl -0.023575 8 H 0.152243 9 H 0.132118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056321 2 C 0.143310 3 O -0.176056 7 Cl -0.023575 Electronic spatial extent (au): = 504.6377 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7457 Y= 0.2818 Z= 1.4488 Tot= 1.6536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0746 YY= -31.5359 ZZ= -30.0333 XY= -0.1149 XZ= -4.8321 YZ= 0.5929 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1933 YY= 1.3453 ZZ= 2.8480 XY= -0.1149 XZ= -4.8321 YZ= 0.5929 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2249 YYY= 0.4941 ZZZ= 1.4477 XYY= -0.7223 XXY= 0.0909 XXZ= 13.9618 XZZ= -6.1090 YZZ= 0.7690 YYZ= 0.0965 XYZ= -1.6530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.5708 YYYY= -81.4860 ZZZZ= -48.4882 XXXY= -16.0146 XXXZ= -39.3553 YYYX= -0.2237 YYYZ= 0.7286 ZZZX= -5.7064 ZZZY= 0.5142 XXYY= -100.5661 XXZZ= -84.7977 YYZZ= -19.4721 XXYZ= 3.9330 YYXZ= -1.0106 ZZXY= -0.4978 N-N= 1.572587035395D+02 E-N=-1.769974759349D+03 KE= 6.128049739004D+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 0.022280402 0.000640486 0.020407798 2 6 0.029144884 -0.010556654 -0.002480876 3 8 -0.010665548 -0.051276211 -0.002173813 4 1 -0.024634373 0.060226675 -0.009004734 5 1 0.006196492 0.000202645 0.004214003 6 1 -0.001649682 0.001209450 0.001783210 7 17 -0.016904289 -0.000014725 -0.008445409 8 1 -0.001747947 -0.001413303 -0.001700798 9 1 -0.002019939 0.000981638 -0.002599380 ------------------------------------------------------------------- Cartesian Forces: Max 0.060226675 RMS 0.018642476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065524623 RMS 0.013869288 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00369 0.05007 0.05720 0.05774 Eigenvalues --- 0.05976 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.22065 0.22461 0.28519 0.29539 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-1.76861722D-02 EMin= 2.36820322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05308807 RMS(Int)= 0.00089756 Iteration 2 RMS(Cart)= 0.00079664 RMS(Int)= 0.00021335 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00021335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00766 0.00000 -0.02530 -0.02530 2.88488 R2 3.32592 0.01875 0.00000 0.05990 0.05990 3.38582 R3 2.05980 -0.00141 0.00000 -0.00386 -0.00386 2.05594 R4 2.05980 -0.00089 0.00000 -0.00243 -0.00243 2.05737 R5 2.83459 -0.03701 0.00000 -0.10838 -0.10838 2.72621 R6 2.05980 -0.00135 0.00000 -0.00369 -0.00369 2.05611 R7 2.05980 0.00038 0.00000 0.00105 0.00105 2.06085 R8 1.98421 -0.06552 0.00000 -0.15734 -0.15734 1.82687 A1 1.91063 0.00413 0.00000 0.01547 0.01537 1.92601 A2 1.91063 0.00198 0.00000 0.01293 0.01278 1.92341 A3 1.91063 0.00329 0.00000 0.02061 0.02042 1.93106 A4 1.91063 -0.00334 0.00000 -0.01902 -0.01908 1.89155 A5 1.91063 -0.00389 0.00000 -0.02148 -0.02161 1.88903 A6 1.91063 -0.00218 0.00000 -0.00851 -0.00874 1.90190 A7 1.91063 -0.00037 0.00000 -0.00288 -0.00308 1.90756 A8 1.91063 0.00471 0.00000 0.02350 0.02295 1.93358 A9 1.91063 0.00155 0.00000 0.02598 0.02549 1.93612 A10 1.91063 -0.00642 0.00000 -0.06510 -0.06498 1.84566 A11 1.91063 0.00175 0.00000 0.02162 0.02138 1.93201 A12 1.91063 -0.00122 0.00000 -0.00312 -0.00362 1.90702 A13 1.91063 -0.00923 0.00000 -0.05194 -0.05194 1.85869 D1 3.14159 0.00283 0.00000 0.04107 0.04122 -3.10037 D2 -1.04720 -0.00238 0.00000 -0.02604 -0.02625 -1.07344 D3 1.04720 -0.00004 0.00000 0.00043 0.00054 1.04773 D4 -1.04720 0.00248 0.00000 0.03517 0.03526 -1.01194 D5 1.04720 -0.00273 0.00000 -0.03194 -0.03221 1.01499 D6 3.14159 -0.00038 0.00000 -0.00547 -0.00542 3.13617 D7 1.04720 0.00304 0.00000 0.04527 0.04543 1.09263 D8 -3.14159 -0.00217 0.00000 -0.02184 -0.02203 3.11956 D9 -1.04720 0.00017 0.00000 0.00464 0.00475 -1.04245 D10 -1.57080 -0.00021 0.00000 -0.01058 -0.01031 -1.58111 D11 2.61799 -0.00181 0.00000 0.00227 0.00190 2.61989 D12 0.52360 0.00254 0.00000 0.03272 0.03283 0.55643 Item Value Threshold Converged? Maximum Force 0.065525 0.000450 NO RMS Force 0.013869 0.000300 NO Maximum Displacement 0.155811 0.001800 NO RMS Displacement 0.052983 0.001200 NO Predicted change in Energy=-9.375275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017527 -0.011959 0.017630 2 6 0 0.017246 -0.026750 1.544171 3 8 0 1.378160 0.009472 2.021493 4 1 0 1.661745 -0.910261 2.112363 5 1 0 -0.458083 0.868847 1.938901 6 1 0 -0.501517 -0.907113 1.925168 7 17 0 -1.662099 0.012930 -0.605599 8 1 0 0.532751 0.873170 -0.349446 9 1 0 0.513333 -0.898285 -0.374677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526612 0.000000 3 O 2.422240 1.442649 0.000000 4 H 2.810392 1.951362 0.966740 0.000000 5 H 2.166404 1.088045 2.029073 2.772902 0.000000 6 H 2.170117 1.090557 2.093464 2.171348 1.776544 7 Cl 1.791697 2.728238 4.018059 4.391758 2.942232 8 H 1.087959 2.159024 2.661210 3.242800 2.493653 9 H 1.088716 2.165099 2.704363 2.739409 3.069047 6 7 8 9 6 H 0.000000 7 Cl 2.932271 0.000000 8 H 3.068059 2.371285 0.000000 9 H 2.513819 2.369840 1.771741 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.047880 0.603188 -0.024509 2 6 0 -1.003290 -0.503748 -0.007815 3 8 0 -2.317338 0.085367 -0.094164 4 1 0 -2.609523 0.239004 0.814466 5 1 0 -0.907087 -1.140841 -0.884571 6 1 0 -0.912660 -1.113562 0.891755 7 17 0 1.694980 -0.100994 0.012475 8 1 0 -0.049645 1.200344 -0.928692 9 1 0 -0.064589 1.252365 0.842221 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8953279 2.4005371 2.2962739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.2425673329 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 9.99D-05 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.005993 -0.001125 0.001094 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=59445484. 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) = -614.720954219 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0028 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 0.007958206 0.000140485 0.008082239 2 6 0.010608176 0.003724505 -0.000069260 3 8 -0.007341986 -0.008536847 -0.002027041 4 1 0.003032847 0.004917496 0.000231787 5 1 -0.002918860 0.000120559 -0.000843958 6 1 -0.002266857 0.000042301 0.000181924 7 17 -0.006203086 -0.000114149 -0.003540979 8 1 -0.001335460 0.000143015 -0.000655305 9 1 -0.001532979 -0.000437364 -0.001359407 ------------------------------------------------------------------- Cartesian Forces: Max 0.010608176 RMS 0.004266507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007871057 RMS 0.002376339 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-02 DEPred=-9.38D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3192D-01 Trust test= 1.07D+00 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04985 0.05567 0.05728 Eigenvalues --- 0.05775 0.11294 0.13657 0.15749 0.16000 Eigenvalues --- 0.16753 0.22029 0.22164 0.27256 0.28699 Eigenvalues --- 0.32042 0.34802 0.34813 0.34813 0.34832 Eigenvalues --- 0.40399 RFO step: Lambda=-1.19771896D-03 EMin= 2.36918675D-03 Quartic linear search produced a step of 0.05254. Iteration 1 RMS(Cart)= 0.02587839 RMS(Int)= 0.00145682 Iteration 2 RMS(Cart)= 0.00126320 RMS(Int)= 0.00009569 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00009567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88488 -0.00253 -0.00133 -0.00937 -0.01070 2.87418 R2 3.38582 0.00705 0.00315 0.02520 0.02835 3.41416 R3 2.05594 -0.00030 -0.00020 -0.00091 -0.00111 2.05483 R4 2.05737 0.00015 -0.00013 0.00043 0.00030 2.05768 R5 2.72621 -0.00475 -0.00569 -0.01589 -0.02158 2.70463 R6 2.05611 0.00107 -0.00019 0.00320 0.00300 2.05911 R7 2.06085 0.00111 0.00006 0.00334 0.00340 2.06425 R8 1.82687 -0.00377 -0.00827 -0.01107 -0.01933 1.80754 A1 1.92601 0.00194 0.00081 0.00620 0.00700 1.93301 A2 1.92341 0.00064 0.00067 0.00679 0.00736 1.93077 A3 1.93106 0.00152 0.00107 0.01167 0.01265 1.94371 A4 1.89155 -0.00162 -0.00100 -0.01257 -0.01357 1.87798 A5 1.88903 -0.00224 -0.00114 -0.01807 -0.01921 1.86982 A6 1.90190 -0.00037 -0.00046 0.00507 0.00444 1.90634 A7 1.90756 0.00028 -0.00016 0.00654 0.00638 1.91394 A8 1.93358 -0.00138 0.00121 -0.01232 -0.01133 1.92225 A9 1.93612 -0.00061 0.00134 -0.01095 -0.00977 1.92636 A10 1.84566 0.00168 -0.00341 0.02602 0.02263 1.86829 A11 1.93201 0.00068 0.00112 0.00950 0.01064 1.94265 A12 1.90702 -0.00055 -0.00019 -0.01711 -0.01763 1.88938 A13 1.85869 0.00787 -0.00273 0.05188 0.04915 1.90784 D1 -3.10037 -0.00033 0.00217 -0.01515 -0.01297 -3.11334 D2 -1.07344 0.00109 -0.00138 0.01325 0.01177 -1.06168 D3 1.04773 -0.00097 0.00003 -0.02430 -0.02418 1.02355 D4 -1.01194 -0.00071 0.00185 -0.02249 -0.02067 -1.03260 D5 1.01499 0.00071 -0.00169 0.00590 0.00406 1.01905 D6 3.13617 -0.00135 -0.00029 -0.03165 -0.03188 3.10428 D7 1.09263 0.00024 0.00239 -0.00412 -0.00168 1.09095 D8 3.11956 0.00165 -0.00116 0.02428 0.02305 -3.14057 D9 -1.04245 -0.00040 0.00025 -0.01328 -0.01289 -1.05534 D10 -1.58111 0.00035 -0.00054 0.09881 0.09833 -1.48278 D11 2.61989 0.00089 0.00010 0.09540 0.09544 2.71533 D12 0.55643 0.00021 0.00173 0.09570 0.09742 0.65386 Item Value Threshold Converged? Maximum Force 0.007871 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.080768 0.001800 NO RMS Displacement 0.025820 0.001200 NO Predicted change in Energy=-6.584095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026071 -0.014636 0.032654 2 6 0 0.018669 -0.023968 1.553560 3 8 0 1.363943 -0.006465 2.041764 4 1 0 1.701998 -0.900809 2.069622 5 1 0 -0.470086 0.873439 1.931820 6 1 0 -0.527379 -0.893725 1.925843 7 17 0 -1.660117 0.011384 -0.615608 8 1 0 0.536224 0.869326 -0.342481 9 1 0 0.509742 -0.904497 -0.367172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520953 0.000000 3 O 2.413812 1.431227 0.000000 4 H 2.782673 1.966918 0.956508 0.000000 5 H 2.154457 1.089634 2.037150 2.808005 0.000000 6 H 2.159460 1.092355 2.092311 2.234020 1.768103 7 Cl 1.806696 2.743148 4.025777 4.398451 2.940868 8 H 1.087369 2.158891 2.671470 3.211020 2.486991 9 H 1.088876 2.169262 2.709076 2.712832 3.067000 6 7 8 9 6 H 0.000000 7 Cl 2.925968 0.000000 8 H 3.063477 2.373726 0.000000 9 H 2.516675 2.368301 1.774193 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.035889 0.599513 -0.036120 2 6 0 -1.011812 -0.502645 -0.006665 3 8 0 -2.319423 0.073719 -0.086470 4 1 0 -2.607414 0.327152 0.789738 5 1 0 -0.896175 -1.153380 -0.872965 6 1 0 -0.899948 -1.109654 0.894593 7 17 0 1.701360 -0.098834 0.015544 8 1 0 -0.047719 1.183145 -0.949769 9 1 0 -0.060944 1.261959 0.822623 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0821527 2.3892744 2.2859196 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.1075727546 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.02D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 0.008872 -0.000093 -0.000421 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=59445484. 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) = -614.721633780 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0028 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 0.003821634 0.000100320 0.001403712 2 6 0.003699285 -0.001242923 -0.000049551 3 8 -0.005588776 0.006931082 -0.000100238 4 1 0.002110777 -0.005887263 -0.000340500 5 1 0.000469370 0.000211231 0.000391811 6 1 -0.000911482 -0.000173762 0.000547807 7 17 -0.002209045 0.000051548 -0.000899347 8 1 -0.000628763 0.000174389 -0.000514093 9 1 -0.000763000 -0.000164623 -0.000439601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931082 RMS 0.002427439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006240522 RMS 0.001384110 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.80D-04 DEPred=-6.58D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8136D-01 Trust test= 1.03D+00 RLast= 1.94D-01 DXMaxT set to 5.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00347 0.04736 0.05355 0.05519 Eigenvalues --- 0.05852 0.11331 0.13626 0.14874 0.16003 Eigenvalues --- 0.17379 0.21763 0.22395 0.25052 0.28744 Eigenvalues --- 0.31932 0.34792 0.34813 0.34815 0.34874 Eigenvalues --- 0.51372 RFO step: Lambda=-2.95039898D-04 EMin= 2.37457213D-03 Quartic linear search produced a step of 0.08530. Iteration 1 RMS(Cart)= 0.02023804 RMS(Int)= 0.00090681 Iteration 2 RMS(Cart)= 0.00080862 RMS(Int)= 0.00003726 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00003725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87418 0.00045 -0.00091 0.00025 -0.00066 2.87352 R2 3.41416 0.00239 0.00242 0.01224 0.01466 3.42882 R3 2.05483 0.00002 -0.00009 -0.00009 -0.00019 2.05464 R4 2.05768 -0.00004 0.00003 -0.00014 -0.00012 2.05756 R5 2.70463 -0.00341 -0.00184 -0.01496 -0.01680 2.68782 R6 2.05911 0.00010 0.00026 0.00053 0.00079 2.05990 R7 2.06425 0.00078 0.00029 0.00272 0.00301 2.06726 R8 1.80754 0.00624 -0.00165 0.01224 0.01059 1.81813 A1 1.93301 -0.00034 0.00060 -0.00273 -0.00212 1.93090 A2 1.93077 0.00075 0.00063 0.00722 0.00778 1.93856 A3 1.94371 0.00065 0.00108 0.00690 0.00792 1.95163 A4 1.87798 -0.00049 -0.00116 -0.00791 -0.00906 1.86892 A5 1.86982 -0.00047 -0.00164 -0.00883 -0.01045 1.85936 A6 1.90634 -0.00019 0.00038 0.00444 0.00469 1.91103 A7 1.91394 0.00102 0.00054 0.00635 0.00685 1.92079 A8 1.92225 0.00015 -0.00097 -0.00166 -0.00264 1.91961 A9 1.92636 -0.00009 -0.00083 0.00315 0.00224 1.92860 A10 1.86829 -0.00102 0.00193 -0.01038 -0.00843 1.85986 A11 1.94265 0.00006 0.00091 0.00754 0.00839 1.95105 A12 1.88938 -0.00015 -0.00150 -0.00562 -0.00713 1.88225 A13 1.90784 -0.00051 0.00419 0.00047 0.00466 1.91250 D1 -3.11334 0.00043 -0.00111 0.02014 0.01905 -3.09429 D2 -1.06168 -0.00012 0.00100 0.01030 0.01130 -1.05038 D3 1.02355 -0.00027 -0.00206 0.00428 0.00221 1.02576 D4 -1.03260 0.00009 -0.00176 0.01317 0.01139 -1.02122 D5 1.01905 -0.00046 0.00035 0.00333 0.00363 1.02269 D6 3.10428 -0.00061 -0.00272 -0.00270 -0.00545 3.09883 D7 1.09095 0.00082 -0.00014 0.02853 0.02844 1.11939 D8 -3.14057 0.00027 0.00197 0.01869 0.02068 -3.11989 D9 -1.05534 0.00012 -0.00110 0.01267 0.01160 -1.04374 D10 -1.48278 0.00010 0.00839 0.06886 0.07721 -1.40556 D11 2.71533 -0.00005 0.00814 0.07339 0.08153 2.79686 D12 0.65386 0.00072 0.00831 0.08228 0.09063 0.74449 Item Value Threshold Converged? Maximum Force 0.006241 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.071187 0.001800 NO RMS Displacement 0.020453 0.001200 NO Predicted change in Energy=-1.552539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034188 -0.019653 0.039005 2 6 0 0.016962 -0.028687 1.559483 3 8 0 1.347080 0.000061 2.062474 4 1 0 1.722509 -0.885252 2.031951 5 1 0 -0.475531 0.869653 1.931837 6 1 0 -0.539064 -0.894360 1.931192 7 17 0 -1.656066 0.024250 -0.619288 8 1 0 0.547821 0.860131 -0.340884 9 1 0 0.501167 -0.916094 -0.365769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520602 0.000000 3 O 2.412156 1.422336 0.000000 4 H 2.751640 1.966169 0.962111 0.000000 5 H 2.152554 1.090051 2.023652 2.814443 0.000000 6 H 2.161967 1.093949 2.091593 2.263835 1.765156 7 Cl 1.814452 2.747521 4.026328 4.389878 2.935406 8 H 1.087269 2.164070 2.674820 3.171214 2.492509 9 H 1.088815 2.174521 2.729702 2.691039 3.069499 6 7 8 9 6 H 0.000000 7 Cl 2.931977 0.000000 8 H 3.069509 2.373463 0.000000 9 H 2.521624 2.366891 1.777011 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030846 0.603350 -0.033577 2 6 0 -1.015671 -0.499119 0.006329 3 8 0 -2.318960 0.061734 -0.093279 4 1 0 -2.593487 0.394168 0.766826 5 1 0 -0.894789 -1.158838 -0.852955 6 1 0 -0.901621 -1.103051 0.911306 7 17 0 1.702725 -0.100175 0.012355 8 1 0 -0.046683 1.182925 -0.950221 9 1 0 -0.049109 1.268513 0.824726 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0173311 2.3878835 2.2837940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.0480909738 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.005670 -0.000162 0.000110 Ang= 0.65 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=59445484. 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) = -614.721807755 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0028 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 0.000537475 -0.000081687 -0.000484371 2 6 -0.000819551 0.000046330 -0.000520707 3 8 0.000795451 0.001013261 0.001415850 4 1 0.000126171 -0.000838399 -0.000447167 5 1 0.000128215 0.000139753 -0.000081589 6 1 -0.000044287 -0.000162153 -0.000000682 7 17 -0.000498532 -0.000069683 0.000011031 8 1 -0.000119099 0.000018886 0.000124641 9 1 -0.000105843 -0.000066308 -0.000017006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415850 RMS 0.000487941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208214 RMS 0.000375677 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-04 DEPred=-1.55D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.7773D-01 4.6569D-01 Trust test= 1.12D+00 RLast= 1.55D-01 DXMaxT set to 5.81D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00267 0.04807 0.05201 0.05528 Eigenvalues --- 0.05877 0.11428 0.13714 0.15474 0.16056 Eigenvalues --- 0.18276 0.21422 0.23059 0.25899 0.28775 Eigenvalues --- 0.34223 0.34796 0.34813 0.34827 0.35123 Eigenvalues --- 0.46763 RFO step: Lambda=-4.71006356D-05 EMin= 2.40127851D-03 Quartic linear search produced a step of 0.15635. Iteration 1 RMS(Cart)= 0.01451243 RMS(Int)= 0.00050311 Iteration 2 RMS(Cart)= 0.00046686 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87352 0.00036 -0.00010 0.00094 0.00084 2.87436 R2 3.42882 0.00046 0.00229 0.00264 0.00493 3.43375 R3 2.05464 -0.00008 -0.00003 -0.00033 -0.00036 2.05428 R4 2.05756 0.00002 -0.00002 0.00005 0.00003 2.05759 R5 2.68782 0.00121 -0.00263 0.00332 0.00070 2.68852 R6 2.05990 0.00003 0.00012 0.00015 0.00027 2.06017 R7 2.06726 0.00015 0.00047 0.00052 0.00099 2.06826 R8 1.81813 0.00083 0.00166 0.00053 0.00218 1.82031 A1 1.93090 -0.00049 -0.00033 -0.00256 -0.00288 1.92801 A2 1.93856 -0.00004 0.00122 0.00014 0.00135 1.93990 A3 1.95163 0.00012 0.00124 0.00117 0.00240 1.95403 A4 1.86892 0.00023 -0.00142 0.00049 -0.00092 1.86800 A5 1.85936 0.00009 -0.00163 -0.00125 -0.00288 1.85648 A6 1.91103 0.00010 0.00073 0.00193 0.00264 1.91367 A7 1.92079 0.00091 0.00107 0.00473 0.00580 1.92659 A8 1.91961 -0.00016 -0.00041 -0.00060 -0.00101 1.91861 A9 1.92860 -0.00036 0.00035 -0.00264 -0.00230 1.92630 A10 1.85986 -0.00029 -0.00132 -0.00046 -0.00178 1.85808 A11 1.95105 -0.00030 0.00131 -0.00140 -0.00009 1.95096 A12 1.88225 0.00019 -0.00112 0.00035 -0.00077 1.88148 A13 1.91250 -0.00065 0.00073 -0.00341 -0.00268 1.90982 D1 -3.09429 -0.00008 0.00298 -0.01417 -0.01119 -3.10547 D2 -1.05038 0.00001 0.00177 -0.01227 -0.01051 -1.06089 D3 1.02576 -0.00008 0.00035 -0.01386 -0.01352 1.01225 D4 -1.02122 -0.00013 0.00178 -0.01511 -0.01334 -1.03456 D5 1.02269 -0.00005 0.00057 -0.01322 -0.01266 1.01003 D6 3.09883 -0.00014 -0.00085 -0.01481 -0.01567 3.08316 D7 1.11939 0.00005 0.00445 -0.01167 -0.00722 1.11218 D8 -3.11989 0.00014 0.00323 -0.00977 -0.00653 -3.12642 D9 -1.04374 0.00005 0.00181 -0.01137 -0.00954 -1.05329 D10 -1.40556 0.00022 0.01207 0.05283 0.06489 -1.34067 D11 2.79686 0.00010 0.01275 0.05123 0.06398 2.86084 D12 0.74449 0.00020 0.01417 0.05186 0.06604 0.81053 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.060877 0.001800 NO RMS Displacement 0.014451 0.001200 NO Predicted change in Energy=-2.789969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038574 -0.020648 0.042510 2 6 0 0.014864 -0.026550 1.563360 3 8 0 1.340390 -0.006268 2.079747 4 1 0 1.728828 -0.884105 1.999737 5 1 0 -0.473677 0.876105 1.930878 6 1 0 -0.551545 -0.887380 1.932181 7 17 0 -1.653352 0.014957 -0.619178 8 1 0 0.547979 0.860927 -0.338378 9 1 0 0.507005 -0.916987 -0.360855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521047 0.000000 3 O 2.417699 1.422704 0.000000 4 H 2.726400 1.965578 0.963267 0.000000 5 H 2.152324 1.090196 2.022767 2.820303 0.000000 6 H 2.161093 1.094475 2.092260 2.281376 1.765203 7 Cl 1.817062 2.747388 4.030774 4.371061 2.938707 8 H 1.087080 2.165280 2.688358 3.147431 2.488681 9 H 1.088832 2.176622 2.735046 2.658256 3.070660 6 7 8 9 6 H 0.000000 7 Cl 2.921921 0.000000 8 H 3.069359 2.374947 0.000000 9 H 2.525751 2.366937 1.778528 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030016 0.605952 -0.040975 2 6 0 -1.015480 -0.497876 0.004688 3 8 0 -2.323457 0.054297 -0.086889 4 1 0 -2.569905 0.436731 0.762164 5 1 0 -0.897575 -1.157167 -0.855523 6 1 0 -0.892158 -1.102209 0.908816 7 17 0 1.703053 -0.100859 0.014502 8 1 0 -0.043534 1.177937 -0.962476 9 1 0 -0.048294 1.276485 0.813313 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9483945 2.3853589 2.2808130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.9611921087 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.08D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003562 -0.000273 0.000010 Ang= 0.41 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=59445484. 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) = -614.721840457 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0028 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 -0.000298848 0.000094597 -0.000359137 2 6 -0.001050079 -0.000160795 -0.000336924 3 8 0.000656703 0.000187674 0.000604488 4 1 -0.000171222 -0.000008883 -0.000151953 5 1 0.000318135 -0.000004199 -0.000059065 6 1 0.000197812 -0.000076380 0.000009248 7 17 0.000267725 0.000002238 0.000243151 8 1 0.000026486 -0.000016224 -0.000035614 9 1 0.000053288 -0.000018027 0.000085807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050079 RMS 0.000313107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619366 RMS 0.000179935 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.27D-05 DEPred=-2.79D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 9.7773D-01 3.5455D-01 Trust test= 1.17D+00 RLast= 1.18D-01 DXMaxT set to 5.81D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00246 0.04860 0.05237 0.05552 Eigenvalues --- 0.06030 0.11504 0.13758 0.15472 0.16169 Eigenvalues --- 0.18004 0.20653 0.22115 0.26239 0.28770 Eigenvalues --- 0.33231 0.34753 0.34814 0.34818 0.35169 Eigenvalues --- 0.50656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.32160725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28014 -0.28014 Iteration 1 RMS(Cart)= 0.00437543 RMS(Int)= 0.00005177 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87436 0.00007 0.00024 0.00009 0.00032 2.87468 R2 3.43375 -0.00034 0.00138 -0.00227 -0.00089 3.43286 R3 2.05428 0.00001 -0.00010 0.00012 0.00002 2.05430 R4 2.05759 0.00001 0.00001 0.00002 0.00003 2.05762 R5 2.68852 0.00062 0.00020 0.00204 0.00224 2.69076 R6 2.06017 -0.00017 0.00008 -0.00058 -0.00050 2.05967 R7 2.06826 -0.00004 0.00028 -0.00030 -0.00003 2.06823 R8 1.82031 -0.00005 0.00061 -0.00016 0.00045 1.82076 A1 1.92801 -0.00030 -0.00081 -0.00095 -0.00175 1.92626 A2 1.93990 0.00012 0.00038 0.00071 0.00108 1.94099 A3 1.95403 -0.00010 0.00067 -0.00130 -0.00063 1.95340 A4 1.86800 0.00010 -0.00026 0.00067 0.00042 1.86842 A5 1.85648 0.00018 -0.00081 0.00131 0.00050 1.85698 A6 1.91367 0.00001 0.00074 -0.00035 0.00039 1.91406 A7 1.92659 0.00030 0.00162 -0.00006 0.00156 1.92815 A8 1.91861 -0.00003 -0.00028 0.00024 -0.00005 1.91856 A9 1.92630 -0.00004 -0.00065 0.00082 0.00018 1.92647 A10 1.85808 -0.00021 -0.00050 -0.00186 -0.00236 1.85572 A11 1.95096 -0.00018 -0.00003 -0.00138 -0.00140 1.94955 A12 1.88148 0.00015 -0.00022 0.00223 0.00201 1.88349 A13 1.90982 -0.00038 -0.00075 -0.00174 -0.00249 1.90733 D1 -3.10547 0.00000 -0.00313 0.00330 0.00017 -3.10531 D2 -1.06089 -0.00009 -0.00294 0.00113 -0.00182 -1.06270 D3 1.01225 0.00005 -0.00379 0.00453 0.00074 1.01299 D4 -1.03456 0.00001 -0.00374 0.00398 0.00024 -1.03431 D5 1.01003 -0.00008 -0.00355 0.00181 -0.00174 1.00829 D6 3.08316 0.00006 -0.00439 0.00521 0.00082 3.08398 D7 1.11218 0.00004 -0.00202 0.00311 0.00109 1.11327 D8 -3.12642 -0.00006 -0.00183 0.00094 -0.00089 -3.12731 D9 -1.05329 0.00008 -0.00267 0.00434 0.00167 -1.05162 D10 -1.34067 0.00003 0.01818 0.00150 0.01968 -1.32099 D11 2.86084 0.00002 0.01792 0.00235 0.02028 2.88111 D12 0.81053 0.00007 0.01850 0.00154 0.02004 0.83056 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.019147 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-4.163516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039473 -0.021126 0.043158 2 6 0 0.013104 -0.026665 1.564136 3 8 0 1.338026 -0.006791 2.085331 4 1 0 1.730731 -0.881413 1.989605 5 1 0 -0.473814 0.877021 1.930490 6 1 0 -0.553756 -0.887440 1.932352 7 17 0 -1.652000 0.015280 -0.618350 8 1 0 0.549920 0.859677 -0.338150 9 1 0 0.507381 -0.918491 -0.358570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521217 0.000000 3 O 2.420106 1.423888 0.000000 4 H 2.718289 1.965162 0.963506 0.000000 5 H 2.152243 1.089932 2.021846 2.820567 0.000000 6 H 2.161359 1.094461 2.092315 2.285212 1.766271 7 Cl 1.816590 2.745465 4.031207 4.364442 2.937228 8 H 1.087091 2.166210 2.691679 3.137539 2.488987 9 H 1.088847 2.176342 2.737484 2.647996 3.070245 6 7 8 9 6 H 0.000000 7 Cl 2.920124 0.000000 8 H 3.070130 2.374862 0.000000 9 H 2.524935 2.366926 1.778794 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030515 0.607034 -0.041743 2 6 0 -1.014257 -0.497640 0.005675 3 8 0 -2.324617 0.051825 -0.086525 4 1 0 -2.562759 0.450090 0.757878 5 1 0 -0.897216 -1.156763 -0.854446 6 1 0 -0.890896 -1.100281 0.910911 7 17 0 1.702419 -0.101190 0.014443 8 1 0 -0.042829 1.178436 -0.963636 9 1 0 -0.048034 1.277780 0.812375 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9176401 2.3860531 2.2811759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.9618681839 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.08D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001004 -0.000058 0.000011 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.721845077 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0028 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 -0.000251277 0.000020219 -0.000035974 2 6 -0.000245243 0.000030138 -0.000100669 3 8 0.000157881 -0.000155159 0.000064616 4 1 -0.000090195 0.000153603 0.000010172 5 1 0.000092567 -0.000012766 -0.000007049 6 1 0.000095387 0.000001508 -0.000023731 7 17 0.000161631 -0.000008998 0.000079963 8 1 0.000028184 -0.000020781 0.000014824 9 1 0.000051066 -0.000007764 -0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251277 RMS 0.000101142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179702 RMS 0.000055797 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.62D-06 DEPred=-4.16D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 9.7773D-01 1.0581D-01 Trust test= 1.11D+00 RLast= 3.53D-02 DXMaxT set to 5.81D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00268 0.04731 0.05232 0.05542 Eigenvalues --- 0.05843 0.11472 0.13763 0.15337 0.16297 Eigenvalues --- 0.17452 0.20101 0.21915 0.25523 0.29044 Eigenvalues --- 0.33607 0.34768 0.34819 0.34874 0.35407 Eigenvalues --- 0.50236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.23678436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81552 0.24692 -0.06244 Iteration 1 RMS(Cart)= 0.00082570 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87468 -0.00006 -0.00001 -0.00012 -0.00012 2.87456 R2 3.43286 -0.00018 0.00047 -0.00132 -0.00085 3.43201 R3 2.05430 -0.00001 -0.00003 0.00001 -0.00001 2.05429 R4 2.05762 0.00003 -0.00000 0.00008 0.00008 2.05770 R5 2.69076 0.00009 -0.00037 0.00093 0.00056 2.69132 R6 2.05967 -0.00005 0.00011 -0.00029 -0.00018 2.05949 R7 2.06823 -0.00006 0.00007 -0.00026 -0.00019 2.06804 R8 1.82076 -0.00018 0.00005 -0.00030 -0.00025 1.82052 A1 1.92626 -0.00002 0.00014 -0.00026 -0.00011 1.92615 A2 1.94099 -0.00001 -0.00012 -0.00002 -0.00014 1.94085 A3 1.95340 -0.00001 0.00027 -0.00051 -0.00024 1.95316 A4 1.86842 0.00003 -0.00013 0.00055 0.00041 1.86883 A5 1.85698 0.00003 -0.00027 0.00067 0.00040 1.85738 A6 1.91406 -0.00001 0.00009 -0.00037 -0.00027 1.91378 A7 1.92815 0.00006 0.00007 0.00002 0.00010 1.92825 A8 1.91856 0.00001 -0.00005 0.00035 0.00030 1.91886 A9 1.92647 -0.00001 -0.00018 0.00018 -0.00000 1.92647 A10 1.85572 -0.00005 0.00032 -0.00081 -0.00048 1.85524 A11 1.94955 -0.00005 0.00025 -0.00095 -0.00070 1.94886 A12 1.88349 0.00004 -0.00042 0.00122 0.00080 1.88429 A13 1.90733 -0.00004 0.00029 -0.00075 -0.00046 1.90687 D1 -3.10531 -0.00001 -0.00073 -0.00074 -0.00147 -3.10678 D2 -1.06270 -0.00003 -0.00032 -0.00150 -0.00182 -1.06453 D3 1.01299 0.00002 -0.00098 0.00033 -0.00065 1.01234 D4 -1.03431 0.00000 -0.00088 -0.00024 -0.00112 -1.03543 D5 1.00829 -0.00001 -0.00047 -0.00100 -0.00147 1.00682 D6 3.08398 0.00004 -0.00113 0.00084 -0.00029 3.08369 D7 1.11327 -0.00002 -0.00065 -0.00110 -0.00175 1.11152 D8 -3.12731 -0.00004 -0.00024 -0.00186 -0.00210 -3.12941 D9 -1.05162 0.00001 -0.00090 -0.00002 -0.00093 -1.05254 D10 -1.32099 0.00001 0.00042 -0.00016 0.00026 -1.32074 D11 2.88111 -0.00001 0.00025 -0.00012 0.00013 2.88124 D12 0.83056 -0.00000 0.00043 -0.00060 -0.00017 0.83039 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.099681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039280 -0.020915 0.043066 2 6 0 0.012908 -0.026355 1.563979 3 8 0 1.338071 -0.007307 2.085410 4 1 0 1.729877 -0.882155 1.989385 5 1 0 -0.473017 0.877654 1.930564 6 1 0 -0.553748 -0.887126 1.932217 7 17 0 -1.651877 0.014035 -0.618100 8 1 0 0.549335 0.860141 -0.338163 9 1 0 0.508237 -0.917921 -0.358356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521151 0.000000 3 O 2.420374 1.424187 0.000000 4 H 2.718089 1.965030 0.963375 0.000000 5 H 2.152329 1.089834 2.021675 2.820129 0.000000 6 H 2.161225 1.094361 2.092016 2.284346 1.766626 7 Cl 1.816143 2.744925 4.031031 4.363300 2.937897 8 H 1.087085 2.166050 2.692263 3.137954 2.488500 9 H 1.088890 2.176147 2.736756 2.646803 3.070196 6 7 8 9 6 H 0.000000 7 Cl 2.919262 0.000000 8 H 3.069912 2.374783 0.000000 9 H 2.524972 2.366876 1.778652 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030795 0.606980 -0.042304 2 6 0 -1.013929 -0.497653 0.005023 3 8 0 -2.324667 0.051900 -0.085885 4 1 0 -2.561736 0.449567 0.758953 5 1 0 -0.897984 -1.156066 -0.855668 6 1 0 -0.890497 -1.100389 0.910065 7 17 0 1.702199 -0.101209 0.014712 8 1 0 -0.042553 1.178260 -0.964265 9 1 0 -0.048475 1.278011 0.811579 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9191592 2.3864319 2.2815548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.9726498339 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.08D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000010 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.721845404 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0028 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 -0.000096439 0.000005022 0.000015233 2 6 0.000007567 -0.000001885 -0.000004590 3 8 0.000001969 -0.000048023 -0.000014731 4 1 -0.000005344 0.000043326 0.000009596 5 1 0.000005502 -0.000002872 -0.000001614 6 1 0.000003228 0.000007945 -0.000007820 7 17 0.000051746 0.000001605 0.000012551 8 1 0.000013986 -0.000005228 -0.000005654 9 1 0.000017786 0.000000109 -0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096439 RMS 0.000025646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052624 RMS 0.000014503 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.27D-07 DEPred=-3.10D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.60D-03 DXMaxT set to 5.81D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00270 0.04553 0.05186 0.05547 Eigenvalues --- 0.05940 0.11525 0.13779 0.15380 0.16303 Eigenvalues --- 0.17825 0.20565 0.21999 0.24416 0.28777 Eigenvalues --- 0.33569 0.34771 0.34806 0.34896 0.35150 Eigenvalues --- 0.47233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.69091227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01832 0.02157 -0.05544 0.01556 Iteration 1 RMS(Cart)= 0.00012803 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87456 -0.00002 -0.00000 -0.00006 -0.00006 2.87450 R2 3.43201 -0.00005 -0.00013 -0.00012 -0.00025 3.43177 R3 2.05429 0.00000 0.00001 0.00001 0.00001 2.05430 R4 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R5 2.69132 -0.00000 0.00009 -0.00007 0.00002 2.69134 R6 2.05949 -0.00001 -0.00003 0.00001 -0.00002 2.05947 R7 2.06804 -0.00001 -0.00002 -0.00002 -0.00004 2.06800 R8 1.82052 -0.00004 -0.00002 -0.00008 -0.00010 1.82042 A1 1.92615 0.00002 -0.00003 0.00016 0.00014 1.92628 A2 1.94085 0.00000 0.00002 -0.00006 -0.00004 1.94081 A3 1.95316 -0.00001 -0.00007 -0.00001 -0.00007 1.95309 A4 1.86883 -0.00001 0.00004 0.00003 0.00007 1.86890 A5 1.85738 -0.00000 0.00007 0.00004 0.00012 1.85750 A6 1.91378 -0.00001 -0.00003 -0.00016 -0.00019 1.91359 A7 1.92825 -0.00000 -0.00003 -0.00001 -0.00003 1.92822 A8 1.91886 0.00000 0.00002 0.00000 0.00002 1.91888 A9 1.92647 -0.00000 0.00004 -0.00006 -0.00001 1.92646 A10 1.85524 -0.00000 -0.00008 0.00002 -0.00005 1.85519 A11 1.94886 0.00001 -0.00007 0.00009 0.00002 1.94887 A12 1.88429 0.00000 0.00011 -0.00005 0.00006 1.88435 A13 1.90687 0.00003 -0.00007 0.00018 0.00011 1.90698 D1 -3.10678 0.00000 0.00015 0.00004 0.00019 -3.10659 D2 -1.06453 -0.00000 0.00006 0.00006 0.00012 -1.06441 D3 1.01234 0.00000 0.00023 -0.00003 0.00020 1.01254 D4 -1.03543 0.00001 0.00020 0.00014 0.00033 -1.03510 D5 1.00682 0.00001 0.00010 0.00016 0.00026 1.00709 D6 3.08369 0.00001 0.00027 0.00007 0.00034 3.08403 D7 1.11152 -0.00001 0.00012 -0.00012 0.00000 1.11152 D8 -3.12941 -0.00001 0.00003 -0.00010 -0.00007 -3.12948 D9 -1.05254 -0.00001 0.00020 -0.00019 0.00001 -1.05253 D10 -1.32074 0.00000 -0.00022 0.00003 -0.00019 -1.32092 D11 2.88124 0.00000 -0.00018 0.00002 -0.00017 2.88108 D12 0.83039 -0.00000 -0.00023 0.00002 -0.00021 0.83018 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.829014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8161 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.36 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.2026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9079 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.076 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.4203 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.6517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4805 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.9426 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.3787 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.2974 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.6612 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.9619 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2556 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.0053 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.9928 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.0028 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.3258 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 57.6867 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 176.6823 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 63.6855 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.302 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.3064 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -75.6726 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 165.0831 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 47.5781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039280 -0.020915 0.043066 2 6 0 0.012908 -0.026355 1.563979 3 8 0 1.338071 -0.007307 2.085410 4 1 0 1.729877 -0.882155 1.989385 5 1 0 -0.473017 0.877654 1.930564 6 1 0 -0.553748 -0.887126 1.932217 7 17 0 -1.651877 0.014035 -0.618100 8 1 0 0.549335 0.860141 -0.338163 9 1 0 0.508237 -0.917921 -0.358356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521151 0.000000 3 O 2.420374 1.424187 0.000000 4 H 2.718089 1.965030 0.963375 0.000000 5 H 2.152329 1.089834 2.021675 2.820129 0.000000 6 H 2.161225 1.094361 2.092016 2.284346 1.766626 7 Cl 1.816143 2.744925 4.031031 4.363300 2.937897 8 H 1.087085 2.166050 2.692263 3.137954 2.488500 9 H 1.088890 2.176147 2.736756 2.646803 3.070196 6 7 8 9 6 H 0.000000 7 Cl 2.919262 0.000000 8 H 3.069912 2.374783 0.000000 9 H 2.524972 2.366876 1.778652 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030795 0.606980 -0.042304 2 6 0 -1.013929 -0.497653 0.005023 3 8 0 -2.324667 0.051900 -0.085885 4 1 0 -2.561736 0.449567 0.758953 5 1 0 -0.897984 -1.156066 -0.855668 6 1 0 -0.890497 -1.100389 0.910065 7 17 0 1.702199 -0.101209 0.014712 8 1 0 -0.042553 1.178260 -0.964265 9 1 0 -0.048475 1.278011 0.811579 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9191592 2.3864319 2.2815548 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54676 -19.14608 -10.23845 -10.23822 -9.46070 Alpha occ. eigenvalues -- -7.22521 -7.21561 -7.21545 -1.04600 -0.86253 Alpha occ. eigenvalues -- -0.74015 -0.63981 -0.53928 -0.49020 -0.45491 Alpha occ. eigenvalues -- -0.43161 -0.40727 -0.35729 -0.32069 -0.30698 Alpha occ. eigenvalues -- -0.29654 Alpha virt. eigenvalues -- -0.02019 0.00852 0.02006 0.02818 0.04067 Alpha virt. eigenvalues -- 0.06652 0.07130 0.08020 0.08523 0.09406 Alpha virt. eigenvalues -- 0.10773 0.11872 0.14641 0.15438 0.16245 Alpha virt. eigenvalues -- 0.18726 0.19300 0.21123 0.22072 0.22550 Alpha virt. eigenvalues -- 0.23289 0.27149 0.28191 0.30191 0.36538 Alpha virt. eigenvalues -- 0.39260 0.39738 0.41416 0.43695 0.46262 Alpha virt. eigenvalues -- 0.46460 0.47489 0.48399 0.49216 0.51483 Alpha virt. eigenvalues -- 0.55361 0.57584 0.60221 0.61254 0.64788 Alpha virt. eigenvalues -- 0.65598 0.67730 0.72276 0.78241 0.83188 Alpha virt. eigenvalues -- 0.83437 0.88864 0.90426 0.96114 0.98423 Alpha virt. eigenvalues -- 1.03546 1.06670 1.09112 1.15721 1.17490 Alpha virt. eigenvalues -- 1.20859 1.24540 1.27037 1.33204 1.36940 Alpha virt. eigenvalues -- 1.42382 1.51975 1.61190 1.70096 1.70969 Alpha virt. eigenvalues -- 1.73644 1.84685 1.91736 1.95075 2.00444 Alpha virt. eigenvalues -- 2.08347 2.12068 2.15160 2.20268 2.24332 Alpha virt. eigenvalues -- 2.26982 2.29169 2.34659 2.36289 2.38495 Alpha virt. eigenvalues -- 2.39500 2.41227 2.44079 2.46437 2.53883 Alpha virt. eigenvalues -- 2.57593 2.61304 2.63683 2.68493 2.75009 Alpha virt. eigenvalues -- 2.76539 2.78568 2.93709 3.10534 3.21294 Alpha virt. eigenvalues -- 3.26431 3.30306 3.33557 3.42609 3.43641 Alpha virt. eigenvalues -- 3.44588 3.47091 3.51022 3.55803 3.71809 Alpha virt. eigenvalues -- 3.89577 4.17571 4.20719 4.40004 5.04589 Alpha virt. eigenvalues -- 5.35314 5.74266 6.86295 6.94559 7.00419 Alpha virt. eigenvalues -- 7.13175 7.30065 9.76017 23.83060 23.91012 Alpha virt. eigenvalues -- 25.89054 25.94290 26.90520 49.91816 215.75230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088946 0.285803 -0.050359 -0.014553 -0.049444 -0.035025 2 C 0.285803 4.890930 0.194891 0.005353 0.433879 0.400509 3 O -0.050359 0.194891 8.085355 0.254523 -0.054373 -0.028890 4 H -0.014553 0.005353 0.254523 0.492127 0.010724 -0.014230 5 H -0.049444 0.433879 -0.054373 0.010724 0.568131 -0.039699 6 H -0.035025 0.400509 -0.028890 -0.014230 -0.039699 0.595238 7 Cl 0.202744 -0.031183 0.010133 0.002209 0.003980 0.003888 8 H 0.431263 -0.059006 0.003483 -0.000835 -0.008256 0.007304 9 H 0.409328 -0.047555 -0.002244 0.004849 0.007421 -0.009290 7 8 9 1 C 0.202744 0.431263 0.409328 2 C -0.031183 -0.059006 -0.047555 3 O 0.010133 0.003483 -0.002244 4 H 0.002209 -0.000835 0.004849 5 H 0.003980 -0.008256 0.007421 6 H 0.003888 0.007304 -0.009290 7 Cl 16.938575 -0.042821 -0.042410 8 H -0.042821 0.554273 -0.042715 9 H -0.042410 -0.042715 0.587636 Mulliken charges: 1 1 C -0.268703 2 C -0.073621 3 O -0.412520 4 H 0.259833 5 H 0.127638 6 H 0.120196 7 Cl -0.045115 8 H 0.157311 9 H 0.134981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023589 2 C 0.174213 3 O -0.152687 7 Cl -0.045115 Electronic spatial extent (au): = 503.1471 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9987 Y= 0.7476 Z= 1.3197 Tot= 1.8160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4484 YY= -31.0732 ZZ= -30.4439 XY= -1.0650 XZ= -4.1281 YZ= 0.9086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4599 YY= 1.9153 ZZ= 2.5446 XY= -1.0650 XZ= -4.1281 YZ= 0.9086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1569 YYY= 0.9124 ZZZ= 0.9557 XYY= -2.2331 XXY= 2.4711 XXZ= 11.3582 XZZ= -5.3133 YZZ= 1.0053 YYZ= 0.3483 XYZ= -2.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.7090 YYYY= -80.6525 ZZZZ= -48.3608 XXXY= -22.0121 XXXZ= -30.6974 YYYX= -0.9855 YYYZ= 1.1445 ZZZX= -4.1616 ZZZY= 0.8431 XXYY= -97.2434 XXZZ= -87.7003 YYZZ= -19.1379 XXYZ= 5.9198 YYXZ= -1.3865 ZZXY= -0.7529 N-N= 1.579726498339D+02 E-N=-1.771477144069D+03 KE= 6.130100728351D+02 B after Tr= -0.012174 -0.001755 -0.020575 Rot= 0.999945 0.003096 -0.009969 -0.000957 Ang= 1.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.5211511 B2=1.42418693 B3=0.96337535 B4=1.08983422 B5=1.09436104 B6=1.81614271 B7=1.08708456 B8=1.08888986 A1=110.48053712 A2=109.25564545 A3=109.94260114 A4=110.37865084 A5=110.36003832 A6=111.20262747 A7=111.90791266 D1=-75.67257207 D2=117.01246672 D3=-123.99186951 D4=-178.00530524 D5=-59.32579583 D6=63.68549907 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5OCl 2-chloroethanol is omer C\\0,1\C,0.039279891,-0.020915335,0.0430664643\C,0.0129083375,-0. 0263546318,1.5639792283\O,1.3380706407,-0.0073071584,2.0854104169\H,1. 7298765638,-0.8821552746,1.9893846353\H,-0.4730167588,0.8776536655,1.9 305640371\H,-0.5537484856,-0.8871260345,1.9322165528\Cl,-1.6518769434, 0.0140350434,-0.6181002064\H,0.5493348703,0.8601412687,-0.3381631648\H ,0.5082374027,-0.9179214867,-0.3583559456\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-614.7218454\RMSD=6.095e-09\RMSF=2.565e-05\Dipole=0.4520567 ,-0.5477098,0.0783318\Quadrupole=-0.5492675,2.1452248,-1.5959573,-2.57 57442,-2.4238611,-1.6026699\PG=C01 [X(C2H5Cl1O1)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 3 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 30.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:29:57 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.chk" -------------------------------- C2H5OCl 2-chloroethanol isomer C -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.039279891,-0.020915335,0.0430664643 C,0,0.0129083375,-0.0263546318,1.5639792283 O,0,1.3380706407,-0.0073071584,2.0854104169 H,0,1.7298765638,-0.8821552746,1.9893846353 H,0,-0.4730167588,0.8776536655,1.9305640371 H,0,-0.5537484856,-0.8871260345,1.9322165528 Cl,0,-1.6518769434,0.0140350434,-0.6181002064 H,0,0.5493348703,0.8601412687,-0.3381631648 H,0,0.5082374027,-0.9179214867,-0.3583559456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.8161 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4242 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.36 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.2026 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.9079 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.076 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 106.4203 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.6517 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4805 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.9426 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.3787 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 106.2974 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.6612 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.9619 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.2556 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -178.0053 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -60.9928 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 58.0028 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -59.3258 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 57.6867 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 176.6823 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 63.6855 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.302 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -60.3064 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -75.6726 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 165.0831 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 47.5781 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 0.039280 -0.020915 0.043066 2 6 0 0.012908 -0.026355 1.563979 3 8 0 1.338071 -0.007307 2.085410 4 1 0 1.729877 -0.882155 1.989385 5 1 0 -0.473017 0.877654 1.930564 6 1 0 -0.553748 -0.887126 1.932217 7 17 0 -1.651877 0.014035 -0.618100 8 1 0 0.549335 0.860141 -0.338163 9 1 0 0.508237 -0.917921 -0.358356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521151 0.000000 3 O 2.420374 1.424187 0.000000 4 H 2.718089 1.965030 0.963375 0.000000 5 H 2.152329 1.089834 2.021675 2.820129 0.000000 6 H 2.161225 1.094361 2.092016 2.284346 1.766626 7 Cl 1.816143 2.744925 4.031031 4.363300 2.937897 8 H 1.087085 2.166050 2.692263 3.137954 2.488500 9 H 1.088890 2.176147 2.736756 2.646803 3.070196 6 7 8 9 6 H 0.000000 7 Cl 2.919262 0.000000 8 H 3.069912 2.374783 0.000000 9 H 2.524972 2.366876 1.778652 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 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 0.030795 0.606980 -0.042304 2 6 0 -1.013929 -0.497653 0.005023 3 8 0 -2.324667 0.051900 -0.085885 4 1 0 -2.561736 0.449567 0.758953 5 1 0 -0.897984 -1.156066 -0.855668 6 1 0 -0.890497 -1.100389 0.910065 7 17 0 1.702199 -0.101209 0.014712 8 1 0 -0.042553 1.178260 -0.964265 9 1 0 -0.048475 1.278011 0.811579 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9191592 2.3864319 2.2815548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.9726498339 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 146 RedAO= T EigKep= 1.08D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236684/Gau-2753831.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=59445484. 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) = -614.721845404 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 146 NOA= 21 NOB= 21 NVA= 125 NVB= 125 **** Warning!!: The largest alpha MO coefficient is 0.27767676D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=59449614. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 8.75D-15 3.33D-09 XBig12= 3.82D+01 2.41D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.75D-15 3.33D-09 XBig12= 6.46D+00 5.55D-01. 27 vectors produced by pass 2 Test12= 8.75D-15 3.33D-09 XBig12= 1.10D-01 7.14D-02. 27 vectors produced by pass 3 Test12= 8.75D-15 3.33D-09 XBig12= 3.98D-04 4.02D-03. 27 vectors produced by pass 4 Test12= 8.75D-15 3.33D-09 XBig12= 1.67D-06 2.46D-04. 17 vectors produced by pass 5 Test12= 8.75D-15 3.33D-09 XBig12= 3.06D-09 5.48D-06. 4 vectors produced by pass 6 Test12= 8.75D-15 3.33D-09 XBig12= 3.76D-12 2.58D-07. 2 vectors produced by pass 7 Test12= 8.75D-15 3.33D-09 XBig12= 5.22D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 44.17 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54676 -19.14608 -10.23845 -10.23822 -9.46070 Alpha occ. eigenvalues -- -7.22521 -7.21561 -7.21545 -1.04600 -0.86253 Alpha occ. eigenvalues -- -0.74015 -0.63981 -0.53928 -0.49020 -0.45491 Alpha occ. eigenvalues -- -0.43161 -0.40727 -0.35729 -0.32069 -0.30698 Alpha occ. eigenvalues -- -0.29654 Alpha virt. eigenvalues -- -0.02019 0.00852 0.02006 0.02818 0.04067 Alpha virt. eigenvalues -- 0.06652 0.07130 0.08020 0.08523 0.09406 Alpha virt. eigenvalues -- 0.10773 0.11872 0.14641 0.15438 0.16245 Alpha virt. eigenvalues -- 0.18726 0.19300 0.21123 0.22072 0.22550 Alpha virt. eigenvalues -- 0.23289 0.27149 0.28191 0.30191 0.36538 Alpha virt. eigenvalues -- 0.39260 0.39738 0.41416 0.43695 0.46262 Alpha virt. eigenvalues -- 0.46460 0.47489 0.48399 0.49216 0.51483 Alpha virt. eigenvalues -- 0.55361 0.57584 0.60221 0.61254 0.64788 Alpha virt. eigenvalues -- 0.65598 0.67730 0.72276 0.78241 0.83188 Alpha virt. eigenvalues -- 0.83437 0.88864 0.90426 0.96114 0.98423 Alpha virt. eigenvalues -- 1.03546 1.06670 1.09112 1.15721 1.17490 Alpha virt. eigenvalues -- 1.20859 1.24540 1.27037 1.33204 1.36940 Alpha virt. eigenvalues -- 1.42382 1.51975 1.61190 1.70096 1.70969 Alpha virt. eigenvalues -- 1.73644 1.84685 1.91736 1.95075 2.00444 Alpha virt. eigenvalues -- 2.08347 2.12068 2.15160 2.20268 2.24332 Alpha virt. eigenvalues -- 2.26982 2.29169 2.34659 2.36289 2.38495 Alpha virt. eigenvalues -- 2.39500 2.41227 2.44079 2.46437 2.53883 Alpha virt. eigenvalues -- 2.57593 2.61304 2.63683 2.68493 2.75009 Alpha virt. eigenvalues -- 2.76539 2.78568 2.93709 3.10534 3.21294 Alpha virt. eigenvalues -- 3.26431 3.30306 3.33557 3.42609 3.43641 Alpha virt. eigenvalues -- 3.44588 3.47091 3.51022 3.55803 3.71809 Alpha virt. eigenvalues -- 3.89577 4.17571 4.20719 4.40004 5.04589 Alpha virt. eigenvalues -- 5.35314 5.74266 6.86295 6.94559 7.00419 Alpha virt. eigenvalues -- 7.13175 7.30065 9.76017 23.83060 23.91012 Alpha virt. eigenvalues -- 25.89054 25.94290 26.90520 49.91816 215.75230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088946 0.285803 -0.050359 -0.014553 -0.049444 -0.035025 2 C 0.285803 4.890930 0.194891 0.005353 0.433879 0.400509 3 O -0.050359 0.194891 8.085355 0.254523 -0.054373 -0.028890 4 H -0.014553 0.005353 0.254523 0.492127 0.010724 -0.014230 5 H -0.049444 0.433879 -0.054373 0.010724 0.568131 -0.039699 6 H -0.035025 0.400509 -0.028890 -0.014230 -0.039699 0.595238 7 Cl 0.202744 -0.031183 0.010133 0.002209 0.003980 0.003888 8 H 0.431263 -0.059006 0.003483 -0.000835 -0.008256 0.007304 9 H 0.409328 -0.047555 -0.002244 0.004849 0.007421 -0.009290 7 8 9 1 C 0.202744 0.431263 0.409328 2 C -0.031183 -0.059006 -0.047555 3 O 0.010133 0.003483 -0.002244 4 H 0.002209 -0.000835 0.004849 5 H 0.003980 -0.008256 0.007421 6 H 0.003888 0.007304 -0.009290 7 Cl 16.938575 -0.042821 -0.042410 8 H -0.042821 0.554273 -0.042715 9 H -0.042410 -0.042715 0.587636 Mulliken charges: 1 1 C -0.268703 2 C -0.073621 3 O -0.412520 4 H 0.259833 5 H 0.127638 6 H 0.120196 7 Cl -0.045115 8 H 0.157311 9 H 0.134981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023589 2 C 0.174213 3 O -0.152687 7 Cl -0.045115 APT charges: 1 1 C 0.326722 2 C 0.479021 3 O -0.635534 4 H 0.251661 5 H -0.007541 6 H -0.042750 7 Cl -0.331274 8 H -0.011851 9 H -0.028453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.286417 2 C 0.428730 3 O -0.383873 7 Cl -0.331274 Electronic spatial extent (au): = 503.1471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9987 Y= 0.7476 Z= 1.3197 Tot= 1.8160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4484 YY= -31.0732 ZZ= -30.4439 XY= -1.0650 XZ= -4.1281 YZ= 0.9086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4599 YY= 1.9153 ZZ= 2.5446 XY= -1.0650 XZ= -4.1281 YZ= 0.9086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1569 YYY= 0.9124 ZZZ= 0.9557 XYY= -2.2331 XXY= 2.4711 XXZ= 11.3582 XZZ= -5.3133 YZZ= 1.0053 YYZ= 0.3483 XYZ= -2.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.7091 YYYY= -80.6525 ZZZZ= -48.3608 XXXY= -22.0121 XXXZ= -30.6974 YYYX= -0.9855 YYYZ= 1.1445 ZZZX= -4.1616 ZZZY= 0.8431 XXYY= -97.2434 XXZZ= -87.7003 YYZZ= -19.1379 XXYZ= 5.9198 YYXZ= -1.3865 ZZXY= -0.7529 N-N= 1.579726498339D+02 E-N=-1.771477140173D+03 KE= 6.130100712872D+02 Exact polarizability: 55.968 -3.029 39.763 -0.406 0.179 36.785 Approx polarizability: 73.276 -7.097 56.018 0.019 0.611 53.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5499 -0.0015 0.0024 0.0027 4.1399 7.3492 Low frequencies --- 126.9051 238.0357 279.9588 Diagonal vibrational polarizability: 22.0128535 31.1723016 13.0818774 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 -- 126.9050 238.0356 279.9585 Red. masses -- 3.1298 3.5995 1.1746 Frc consts -- 0.0297 0.1202 0.0542 IR Inten -- 7.1762 0.7742 132.5686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.24 0.06 0.27 -0.03 0.01 0.03 0.02 2 6 0.00 -0.01 -0.23 0.15 0.19 0.00 0.03 0.02 -0.03 3 8 -0.01 0.02 0.21 0.02 -0.17 0.01 -0.01 -0.08 0.02 4 1 0.22 -0.12 0.34 -0.23 -0.54 0.11 0.41 0.83 -0.28 5 1 -0.22 0.15 -0.38 0.31 0.19 0.02 0.02 0.08 -0.07 6 1 0.21 -0.19 -0.37 0.31 0.23 0.01 0.08 -0.03 -0.06 7 17 -0.00 0.01 0.09 -0.10 -0.09 0.00 -0.02 -0.01 0.00 8 1 0.13 -0.09 -0.30 0.14 0.24 -0.05 0.02 0.10 0.06 9 1 -0.13 0.07 -0.31 0.13 0.29 -0.04 0.02 -0.02 0.07 4 5 6 A A A Frequencies -- 382.6998 738.1740 785.5330 Red. masses -- 8.7519 5.9801 1.1086 Frc consts -- 0.7552 1.9199 0.4030 IR Inten -- 4.6973 50.6854 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.52 -0.27 0.02 0.00 -0.01 -0.08 2 6 0.24 -0.21 0.02 -0.01 0.08 -0.00 0.00 -0.00 -0.05 3 8 0.47 0.18 -0.01 -0.10 -0.04 0.00 -0.01 0.00 0.01 4 1 0.45 -0.05 0.09 -0.16 -0.04 -0.01 0.06 -0.04 0.05 5 1 0.22 -0.22 0.03 -0.11 0.04 0.01 -0.10 -0.39 0.23 6 1 0.18 -0.19 0.04 -0.11 0.03 -0.02 0.10 0.41 0.21 7 17 -0.28 0.04 -0.01 -0.15 0.09 -0.01 -0.00 0.00 0.01 8 1 -0.28 -0.13 -0.00 0.51 -0.18 0.07 0.05 0.47 0.22 9 1 -0.26 -0.09 -0.01 0.48 -0.17 -0.05 -0.05 -0.45 0.27 7 8 9 A A A Frequencies -- 1019.8538 1045.5569 1053.4483 Red. masses -- 1.9017 2.3974 4.3030 Frc consts -- 1.1654 1.5442 2.8135 IR Inten -- 64.1354 13.4476 60.1446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.10 -0.08 -0.13 0.11 -0.14 -0.22 0.01 2 6 -0.06 0.15 0.08 -0.10 0.21 -0.11 0.38 0.14 0.00 3 8 0.12 -0.05 0.01 0.11 -0.07 0.03 -0.21 0.07 -0.01 4 1 -0.44 0.07 -0.22 0.19 -0.08 0.05 -0.09 0.07 0.04 5 1 -0.22 0.42 -0.15 0.06 -0.09 0.14 0.39 0.19 -0.02 6 1 0.15 -0.17 -0.15 -0.13 0.48 0.09 0.43 0.17 -0.00 7 17 0.01 0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 0.00 8 1 -0.34 0.18 0.09 0.43 -0.36 -0.06 -0.28 -0.29 -0.01 9 1 0.26 -0.36 0.12 -0.45 0.13 -0.12 -0.25 -0.26 0.02 10 11 12 A A A Frequencies -- 1132.0979 1270.7285 1303.4857 Red. masses -- 1.0607 1.1963 1.1993 Frc consts -- 0.8010 1.1381 1.2006 IR Inten -- 14.4162 9.5178 14.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.11 -0.03 -0.02 -0.03 0.00 0.08 2 6 -0.03 0.04 -0.03 -0.02 -0.03 0.04 0.01 -0.02 -0.10 3 8 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 0.01 0.01 4 1 0.46 -0.14 0.19 0.12 -0.03 0.05 -0.26 0.08 -0.10 5 1 0.36 -0.00 0.05 0.24 0.09 -0.02 -0.35 -0.27 0.04 6 1 -0.35 0.08 0.03 0.21 -0.07 -0.01 0.43 0.25 0.03 7 17 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 8 1 -0.47 -0.03 0.00 0.74 0.07 -0.01 -0.23 -0.23 -0.05 9 1 0.50 0.00 0.00 0.54 -0.05 0.05 0.54 0.22 -0.04 13 14 15 A A A Frequencies -- 1375.8771 1405.1264 1487.3044 Red. masses -- 1.2173 1.2321 1.0942 Frc consts -- 1.3578 1.4333 1.4261 IR Inten -- 18.8265 12.8458 3.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.05 -0.01 -0.00 -0.02 -0.08 0.00 2 6 -0.07 0.02 0.07 -0.11 -0.05 -0.03 0.02 0.02 -0.00 3 8 -0.02 -0.00 -0.07 0.01 0.02 0.03 -0.00 0.00 0.00 4 1 0.57 -0.20 0.20 -0.26 0.12 -0.09 -0.03 0.01 -0.01 5 1 -0.26 0.13 -0.03 0.79 0.07 -0.01 -0.00 -0.16 0.13 6 1 0.66 -0.01 -0.02 0.44 0.14 0.02 -0.02 -0.16 -0.11 7 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.15 0.02 0.04 -0.16 0.03 0.03 -0.01 0.56 0.38 9 1 -0.16 0.05 -0.04 -0.15 0.03 -0.04 0.01 0.51 -0.43 16 17 18 A A A Frequencies -- 1510.1452 3028.6378 3078.9515 Red. masses -- 1.0861 1.0667 1.0607 Frc consts -- 1.4594 5.7648 5.9247 IR Inten -- 2.9005 27.4154 15.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.02 2 6 0.02 -0.08 0.00 -0.01 0.06 -0.04 0.00 0.00 0.02 3 8 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.12 0.50 -0.44 0.03 -0.18 -0.27 0.02 -0.11 -0.14 6 1 -0.13 0.53 0.40 0.09 -0.50 0.79 -0.01 0.06 -0.08 7 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.16 0.11 -0.01 0.04 -0.06 -0.03 0.25 -0.45 9 1 0.01 0.14 -0.12 0.00 0.00 0.01 -0.05 0.49 0.66 19 20 21 A A A Frequencies -- 3101.1026 3146.7956 3827.2704 Red. masses -- 1.0958 1.1105 1.0667 Frc consts -- 6.2089 6.4790 9.2057 IR Inten -- 12.9750 8.5406 38.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 0.01 -0.09 0.00 0.00 0.00 2 6 0.01 -0.03 -0.08 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 4 1 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.26 0.41 0.87 5 1 -0.09 0.54 0.72 -0.02 0.13 0.17 -0.00 0.01 0.01 6 1 0.02 -0.15 0.21 0.01 -0.07 0.10 -0.00 -0.00 0.01 7 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.02 0.16 -0.27 0.04 -0.42 0.68 -0.00 -0.00 0.00 9 1 0.00 0.03 0.04 -0.03 0.34 0.43 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 62.406420 756.250869 791.013747 X 0.999940 0.004662 -0.009903 Y -0.004429 0.999718 0.023325 Z 0.010009 -0.023280 0.999679 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.38790 0.11453 0.10950 Rotational constants (GHZ): 28.91916 2.38643 2.28155 Zero-point vibrational energy 187441.0 (Joules/Mol) 44.79947 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 182.59 342.48 402.80 550.62 1062.07 (Kelvin) 1130.21 1467.34 1504.32 1515.68 1628.84 1828.29 1875.43 1979.58 2021.66 2139.90 2172.76 4357.53 4429.92 4461.79 4527.54 5506.59 Zero-point correction= 0.071393 (Hartree/Particle) Thermal correction to Energy= 0.076532 Thermal correction to Enthalpy= 0.077476 Thermal correction to Gibbs Free Energy= 0.043054 Sum of electronic and zero-point Energies= -614.650453 Sum of electronic and thermal Energies= -614.645313 Sum of electronic and thermal Enthalpies= -614.644369 Sum of electronic and thermal Free Energies= -614.678792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.025 16.262 72.448 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.127 Vibrational 46.247 10.300 8.269 Vibration 1 0.611 1.926 2.992 Vibration 2 0.656 1.782 1.818 Vibration 3 0.680 1.711 1.534 Vibration 4 0.752 1.507 1.028 Q Log10(Q) Ln(Q) Total Bot 0.157276D-19 -19.803338 -45.598870 Total V=0 0.108369D+14 13.034907 30.013982 Vib (Bot) 0.808472D-32 -32.092335 -73.895333 Vib (Bot) 1 0.160767D+01 0.206197 0.474786 Vib (Bot) 2 0.824479D+00 -0.083820 -0.193003 Vib (Bot) 3 0.686765D+00 -0.163192 -0.375763 Vib (Bot) 4 0.471553D+00 -0.326469 -0.751723 Vib (V=0) 0.557069D+01 0.745909 1.717519 Vib (V=0) 1 0.218363D+01 0.339179 0.780988 Vib (V=0) 2 0.146424D+01 0.165613 0.381339 Vib (V=0) 3 0.134950D+01 0.130172 0.299733 Vib (V=0) 4 0.118729D+01 0.074555 0.171670 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281263D+08 7.449112 17.152215 Rotational 0.691648D+05 4.839885 11.144247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096463 0.000005012 0.000015226 2 6 0.000007559 -0.000001894 -0.000004601 3 8 0.000001966 -0.000048023 -0.000014729 4 1 -0.000005341 0.000043325 0.000009597 5 1 0.000005505 -0.000002872 -0.000001612 6 1 0.000003236 0.000007955 -0.000007824 7 17 0.000051760 0.000001604 0.000012559 8 1 0.000013992 -0.000005224 -0.000005654 9 1 0.000017787 0.000000117 -0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096463 RMS 0.000025650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052640 RMS 0.000014505 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 --- 0.00243 0.00310 0.04168 0.04725 0.05682 Eigenvalues --- 0.06240 0.09944 0.11910 0.12115 0.15690 Eigenvalues --- 0.16310 0.17008 0.19783 0.25028 0.28314 Eigenvalues --- 0.32386 0.33509 0.33966 0.34706 0.37274 Eigenvalues --- 0.52678 Angle between quadratic step and forces= 51.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017689 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87456 -0.00002 0.00000 -0.00005 -0.00005 2.87451 R2 3.43201 -0.00005 0.00000 -0.00039 -0.00039 3.43162 R3 2.05429 0.00000 0.00000 0.00003 0.00003 2.05432 R4 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R5 2.69132 -0.00000 0.00000 -0.00005 -0.00005 2.69128 R6 2.05949 -0.00001 0.00000 -0.00001 -0.00001 2.05948 R7 2.06804 -0.00001 0.00000 -0.00002 -0.00002 2.06802 R8 1.82052 -0.00004 0.00000 -0.00008 -0.00008 1.82043 A1 1.92615 0.00002 0.00000 0.00022 0.00022 1.92637 A2 1.94085 0.00000 0.00000 -0.00007 -0.00007 1.94078 A3 1.95316 -0.00001 0.00000 -0.00012 -0.00012 1.95305 A4 1.86883 -0.00001 0.00000 0.00011 0.00011 1.86894 A5 1.85738 -0.00000 0.00000 0.00015 0.00015 1.85753 A6 1.91378 -0.00001 0.00000 -0.00027 -0.00027 1.91351 A7 1.92825 -0.00000 0.00000 -0.00001 -0.00001 1.92824 A8 1.91886 0.00000 0.00000 0.00002 0.00002 1.91888 A9 1.92647 -0.00000 0.00000 -0.00002 -0.00002 1.92645 A10 1.85524 -0.00000 0.00000 -0.00005 -0.00005 1.85519 A11 1.94886 0.00001 0.00000 0.00004 0.00004 1.94890 A12 1.88429 0.00000 0.00000 0.00001 0.00001 1.88430 A13 1.90687 0.00003 0.00000 0.00017 0.00017 1.90704 D1 -3.10678 0.00000 0.00000 0.00016 0.00016 -3.10662 D2 -1.06453 -0.00000 0.00000 0.00011 0.00011 -1.06442 D3 1.01234 0.00000 0.00000 0.00013 0.00013 1.01247 D4 -1.03543 0.00001 0.00000 0.00039 0.00039 -1.03504 D5 1.00682 0.00001 0.00000 0.00034 0.00034 1.00717 D6 3.08369 0.00001 0.00000 0.00036 0.00036 3.08405 D7 1.11152 -0.00001 0.00000 -0.00009 -0.00009 1.11143 D8 -3.12941 -0.00001 0.00000 -0.00014 -0.00014 -3.12955 D9 -1.05254 -0.00001 0.00000 -0.00013 -0.00013 -1.05267 D10 -1.32074 0.00000 0.00000 0.00018 0.00018 -1.32055 D11 2.88124 0.00000 0.00000 0.00019 0.00019 2.88144 D12 0.83039 -0.00000 0.00000 0.00019 0.00019 0.83058 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.550476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8161 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.36 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.2026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9079 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.076 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.4203 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.6517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4805 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.9426 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.3787 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.2974 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.6612 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.9619 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2556 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.0053 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.9928 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.0028 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.3258 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 57.6867 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 176.6823 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 63.6855 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.302 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.3064 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -75.6726 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 165.0831 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 47.5781 -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 0.714477D+00 0.181602D+01 0.605759D+01 x 0.452056D+00 0.114901D+01 0.383269D+01 y -0.547710D+00 -0.139214D+01 -0.464368D+01 z 0.783318D-01 0.199099D+00 0.664124D+00 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 0.441720D+02 0.654562D+01 0.728298D+01 aniso 0.186498D+02 0.276361D+01 0.307493D+01 xx 0.509821D+02 0.755476D+01 0.840581D+01 yx -0.112367D+01 -0.166511D+00 -0.185269D+00 yy 0.368684D+02 0.546333D+01 0.607878D+01 zx 0.802958D+01 0.118986D+01 0.132390D+01 zy -0.468393D+00 -0.694086D-01 -0.772275D-01 zz 0.446656D+02 0.661876D+01 0.736436D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02131960 0.07624119 0.08618631 6 -1.87614490 2.25288270 0.37763816 8 -0.88310029 4.11978064 2.04250313 1 -1.01763048 3.52662698 3.75841317 1 -2.15471479 3.18615789 -1.43699344 1 -3.71193925 1.55309339 1.02335824 17 -1.24479821 -2.24739846 -2.12345336 1 1.77839130 0.72848777 -0.65928743 1 0.28419128 -0.91529221 1.86316937 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.714477D+00 0.181602D+01 0.605759D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.714477D+00 0.181602D+01 0.605759D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.441720D+02 0.654562D+01 0.728298D+01 aniso 0.186498D+02 0.276361D+01 0.307493D+01 xx 0.388929D+02 0.576334D+01 0.641258D+01 yx 0.130559D+01 0.193469D+00 0.215263D+00 yy 0.487283D+02 0.722079D+01 0.803421D+01 zx 0.250593D+01 0.371340D+00 0.413172D+00 zy 0.913116D+01 0.135310D+01 0.150553D+01 zz 0.448949D+02 0.665273D+01 0.740216D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H5OCl 2-chloroethanol isomer C\\0,1\C,0.039279891,-0 .020915335,0.0430664643\C,0.0129083375,-0.0263546318,1.5639792283\O,1. 3380706407,-0.0073071584,2.0854104169\H,1.7298765638,-0.8821552746,1.9 893846353\H,-0.4730167588,0.8776536655,1.9305640371\H,-0.5537484856,-0 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A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 3 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:33:45 2025.