Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039801/Gau-7658.inp" -scrdir="/home/scan-user-1/run/10039801/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7659. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.408467.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0958 -0.35888 0.04636 C -1.09567 0.96972 0.04633 C 1.04317 0.30521 0.09228 H -1.88979 -1.08845 0.0975 H -1.88949 1.69947 0.09736 H 1.87582 0.30515 -0.66142 H 1.46721 0.30511 1.14222 O 0.20128 -0.85165 -0.10183 O 0.20153 1.46222 -0.10181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 estimate D2E/DX2 ! ! R2 R(1,4) 1.0795 estimate D2E/DX2 ! ! R3 R(1,8) 1.3954 estimate D2E/DX2 ! ! R4 R(2,5) 1.0795 estimate D2E/DX2 ! ! R5 R(2,9) 1.3954 estimate D2E/DX2 ! ! R6 R(3,6) 1.1231 estimate D2E/DX2 ! ! R7 R(3,7) 1.1323 estimate D2E/DX2 ! ! R8 R(3,8) 1.4439 estimate D2E/DX2 ! ! R9 R(3,9) 1.4439 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.5253 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6733 estimate D2E/DX2 ! ! A3 A(4,1,8) 116.7472 estimate D2E/DX2 ! ! A4 A(1,2,5) 132.5272 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.6727 estimate D2E/DX2 ! ! A6 A(5,2,9) 116.7459 estimate D2E/DX2 ! ! A7 A(6,3,7) 110.1588 estimate D2E/DX2 ! ! A8 A(6,3,8) 110.0 estimate D2E/DX2 ! ! A9 A(6,3,9) 109.9985 estimate D2E/DX2 ! ! A10 A(7,3,8) 110.0559 estimate D2E/DX2 ! ! A11 A(7,3,9) 110.0596 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.5044 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.1685 estimate D2E/DX2 ! ! A14 A(2,9,3) 104.1694 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0055 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -177.1702 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 177.1613 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0035 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 11.8898 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -170.4481 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -11.8847 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 170.4548 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -137.9638 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 100.4828 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -18.7922 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 137.963 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -100.4823 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 18.7903 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095802 -0.358883 0.046358 2 6 0 -1.095671 0.969721 0.046328 3 6 0 1.043170 0.305206 0.092278 4 1 0 -1.889789 -1.088447 0.097501 5 1 0 -1.889490 1.699466 0.097360 6 1 0 1.875816 0.305145 -0.661423 7 1 0 1.467209 0.305111 1.142223 8 8 0 0.201276 -0.851652 -0.101830 9 8 0 0.201530 1.462218 -0.101806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328604 0.000000 3 C 2.240162 2.240163 0.000000 4 H 1.079488 2.206648 3.247236 0.000000 5 H 2.206659 1.079482 3.247227 2.787913 0.000000 6 H 3.126084 3.126069 1.123105 4.086300 4.086247 7 H 2.865455 2.865492 1.132340 3.781915 3.781983 8 O 1.395418 2.240853 1.443878 2.113849 3.304419 9 O 2.240855 1.395431 1.443850 3.304426 2.113840 6 7 8 9 6 H 0.000000 7 H 1.849351 0.000000 8 O 2.110784 2.118574 0.000000 9 O 2.110740 2.118596 2.313870 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.988099 -0.664261 0.033706 2 6 0 -0.988049 0.664343 0.033683 3 6 0 1.150356 -0.000042 0.098104 4 1 0 -1.782454 -1.393873 0.077985 5 1 0 -1.782324 1.394040 0.077859 6 1 0 1.989481 -0.000048 -0.648376 7 1 0 1.565309 -0.000116 1.151673 8 8 0 0.310240 -1.156950 -0.103274 9 8 0 0.310353 1.156920 -0.103238 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7886870 8.4829821 4.4890675 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.4276960035 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= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.108978690 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0094 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17800 -19.17799 -10.30070 -10.23583 -10.23492 Alpha occ. eigenvalues -- -1.10229 -1.00921 -0.76681 -0.64823 -0.60987 Alpha occ. eigenvalues -- -0.53666 -0.49775 -0.45023 -0.44051 -0.38849 Alpha occ. eigenvalues -- -0.36556 -0.35135 -0.33535 -0.19789 Alpha virt. eigenvalues -- 0.03719 0.10947 0.11253 0.12702 0.13764 Alpha virt. eigenvalues -- 0.15730 0.16344 0.18763 0.32172 0.38935 Alpha virt. eigenvalues -- 0.48300 0.51725 0.53096 0.54052 0.58054 Alpha virt. eigenvalues -- 0.60459 0.62355 0.66916 0.72644 0.79227 Alpha virt. eigenvalues -- 0.81483 0.82826 0.86830 0.88800 0.95866 Alpha virt. eigenvalues -- 1.00606 1.03438 1.05853 1.06133 1.15161 Alpha virt. eigenvalues -- 1.20812 1.28496 1.39440 1.43862 1.46016 Alpha virt. eigenvalues -- 1.52153 1.57168 1.68329 1.71335 1.84936 Alpha virt. eigenvalues -- 1.90801 1.91381 1.94938 1.96635 2.03981 Alpha virt. eigenvalues -- 2.13503 2.17787 2.23615 2.26200 2.37040 Alpha virt. eigenvalues -- 2.39950 2.51510 2.54011 2.69328 2.69446 Alpha virt. eigenvalues -- 2.72597 2.85319 2.89915 3.09787 3.89359 Alpha virt. eigenvalues -- 4.01818 4.14089 4.28353 4.33675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824094 0.627008 -0.058704 0.372235 -0.041777 0.004193 2 C 0.627008 4.824100 -0.058706 -0.041778 0.372235 0.004193 3 C -0.058704 -0.058706 4.677598 0.006132 0.006132 0.365502 4 H 0.372235 -0.041778 0.006132 0.529042 0.000891 -0.000177 5 H -0.041777 0.372235 0.006132 0.000891 0.529040 -0.000177 6 H 0.004193 0.004193 0.365502 -0.000177 -0.000177 0.593206 7 H 0.006920 0.006919 0.345268 -0.000043 -0.000043 -0.064095 8 O 0.247537 -0.044620 0.259090 -0.034582 0.002649 -0.030690 9 O -0.044619 0.247537 0.259096 0.002649 -0.034582 -0.030693 7 8 9 1 C 0.006920 0.247537 -0.044619 2 C 0.006919 -0.044620 0.247537 3 C 0.345268 0.259090 0.259096 4 H -0.000043 -0.034582 0.002649 5 H -0.000043 0.002649 -0.034582 6 H -0.064095 -0.030690 -0.030693 7 H 0.671996 -0.050485 -0.050483 8 O -0.050485 8.168347 -0.042813 9 O -0.050483 -0.042813 8.168337 Mulliken charges: 1 1 C 0.063113 2 C 0.063112 3 C 0.198592 4 H 0.165631 5 H 0.165632 6 H 0.158737 7 H 0.134047 8 O -0.474434 9 O -0.474429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228744 2 C 0.228744 3 C 0.491375 8 O -0.474434 9 O -0.474429 Electronic spatial extent (au): = 299.7659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5847 Y= 0.0001 Z= 0.4206 Tot= 0.7203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9051 YY= -30.9766 ZZ= -29.6286 XY= -0.0003 XZ= -0.0948 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9317 YY= -3.1398 ZZ= -1.7919 XY= -0.0003 XZ= -0.0948 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0455 YYY= 0.0010 ZZZ= -0.8459 XYY= -6.4717 XXY= -0.0006 XXZ= -0.3811 XZZ= 3.2425 YZZ= -0.0002 YYZ= 0.3681 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.2820 YYYY= -156.2278 ZZZZ= -35.8479 XXXY= 0.0009 XXXZ= -3.2694 YYYX= -0.0011 YYYZ= -0.0004 ZZZX= 0.1819 ZZZY= 0.0000 XXYY= -47.4644 XXZZ= -37.1837 YYZZ= -32.6181 XXYZ= -0.0006 YYXZ= -0.1305 ZZXY= 0.0001 N-N= 1.764276960035D+02 E-N=-9.777690088760D+02 KE= 2.646281574810D+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 0.004272679 -0.002397288 -0.000634005 2 6 0.004283919 0.002397558 -0.000629376 3 6 0.004115557 -0.000008809 -0.001856600 4 1 0.000677923 0.000420389 -0.000052046 5 1 0.000673729 -0.000419178 -0.000046968 6 1 -0.014522415 -0.000001554 0.011386066 7 1 -0.007949071 0.000004960 -0.014830940 8 8 0.004230199 0.008405914 0.003334391 9 8 0.004217480 -0.008401993 0.003329478 ------------------------------------------------------------------- Cartesian Forces: Max 0.014830940 RMS 0.005752238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018407597 RMS 0.005157880 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01363 0.02237 0.02536 0.02810 0.07589 Eigenvalues --- 0.09941 0.11562 0.11875 0.15981 0.15988 Eigenvalues --- 0.22248 0.23227 0.30345 0.31251 0.36056 Eigenvalues --- 0.36057 0.36597 0.37754 0.43671 0.45868 Eigenvalues --- 0.56931 RFO step: Lambda=-3.03531821D-03 EMin= 1.36316284D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02067395 RMS(Int)= 0.00011857 Iteration 2 RMS(Cart)= 0.00010011 RMS(Int)= 0.00004168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 0.00027 0.00000 0.00137 0.00133 2.51203 R2 2.03994 -0.00079 0.00000 -0.00216 -0.00216 2.03778 R3 2.63696 -0.00528 0.00000 -0.01088 -0.01090 2.62606 R4 2.03992 -0.00078 0.00000 -0.00215 -0.00215 2.03778 R5 2.63698 -0.00528 0.00000 -0.01090 -0.01091 2.62607 R6 2.12236 -0.01841 0.00000 -0.05834 -0.05834 2.06402 R7 2.13981 -0.01673 0.00000 -0.05458 -0.05458 2.08523 R8 2.72853 -0.01108 0.00000 -0.02927 -0.02924 2.69929 R9 2.72848 -0.01107 0.00000 -0.02925 -0.02921 2.69927 A1 2.31300 0.00066 0.00000 0.00140 0.00144 2.31444 A2 1.93161 -0.00097 0.00000 -0.00069 -0.00078 1.93083 A3 2.03762 0.00033 0.00000 -0.00054 -0.00050 2.03713 A4 2.31304 0.00066 0.00000 0.00138 0.00143 2.31446 A5 1.93160 -0.00097 0.00000 -0.00069 -0.00079 1.93081 A6 2.03760 0.00033 0.00000 -0.00053 -0.00048 2.03712 A7 1.92263 0.00168 0.00000 0.01130 0.01127 1.93391 A8 1.91986 -0.00168 0.00000 -0.00415 -0.00417 1.91570 A9 1.91984 -0.00167 0.00000 -0.00411 -0.00412 1.91571 A10 1.92084 -0.00204 0.00000 -0.01285 -0.01282 1.90801 A11 1.92090 -0.00205 0.00000 -0.01291 -0.01288 1.90802 A12 1.85885 0.00582 0.00000 0.02277 0.02285 1.88170 A13 1.81808 -0.00178 0.00000 -0.00724 -0.00727 1.81082 A14 1.81810 -0.00178 0.00000 -0.00725 -0.00728 1.81082 D1 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00008 D2 -3.09220 -0.00045 0.00000 -0.00423 -0.00421 -3.09641 D3 3.09205 0.00046 0.00000 0.00437 0.00434 3.09639 D4 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D5 0.20752 -0.00097 0.00000 -0.01250 -0.01245 0.19507 D6 -2.97488 -0.00058 0.00000 -0.00885 -0.00882 -2.98370 D7 -0.20743 0.00097 0.00000 0.01231 0.01226 -0.19517 D8 2.97500 0.00058 0.00000 0.00875 0.00872 2.98372 D9 -2.40792 -0.00036 0.00000 0.00872 0.00873 -2.39920 D10 1.75376 -0.00004 0.00000 0.00570 0.00567 1.75943 D11 -0.32799 0.00012 0.00000 0.01482 0.01490 -0.31309 D12 2.40791 0.00036 0.00000 -0.00868 -0.00868 2.39922 D13 -1.75375 0.00004 0.00000 -0.00567 -0.00564 -1.75938 D14 0.32795 -0.00012 0.00000 -0.01475 -0.01483 0.31313 Item Value Threshold Converged? Maximum Force 0.018408 0.000450 NO RMS Force 0.005158 0.000300 NO Maximum Displacement 0.071312 0.001800 NO RMS Displacement 0.020666 0.001200 NO Predicted change in Energy=-1.533951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082350 -0.359236 0.046496 2 6 0 -1.082213 0.970073 0.046516 3 6 0 1.032326 0.305204 0.089855 4 1 0 -1.874574 -1.089169 0.095568 5 1 0 -1.874275 1.700184 0.095543 6 1 0 1.838079 0.305095 -0.647531 7 1 0 1.439585 0.305180 1.115407 8 8 0 0.210714 -0.848952 -0.092407 9 8 0 0.210957 1.459506 -0.092457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329309 0.000000 3 C 2.217029 2.217027 0.000000 4 H 1.078345 2.206970 3.224032 0.000000 5 H 2.206980 1.078345 3.224024 2.789353 0.000000 6 H 3.074397 3.074411 1.092235 4.034844 4.034849 7 H 2.818542 2.818524 1.103456 3.737370 3.737356 8 O 1.389652 2.236026 1.428405 2.107479 3.298575 9 O 2.236018 1.389658 1.428390 3.298566 2.107478 6 7 8 9 6 H 0.000000 7 H 1.807415 0.000000 8 O 2.070822 2.073875 0.000000 9 O 2.070821 2.073869 2.308458 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.980189 -0.664647 0.030640 2 6 0 -0.980182 0.664661 0.030677 3 6 0 1.133964 -0.000001 0.092456 4 1 0 -1.772740 -1.394658 0.072790 5 1 0 -1.772713 1.394695 0.072800 6 1 0 1.946120 -0.000022 -0.637873 7 1 0 1.532259 0.000001 1.121522 8 8 0 0.314086 -1.154235 -0.096982 9 8 0 0.314104 1.154223 -0.097002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9811090 8.5296731 4.5405088 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6505735274 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= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000580 -0.000019 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110452819 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 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 -0.000416726 -0.001654493 0.000085916 2 6 -0.000412807 0.001654500 0.000075110 3 6 0.002057569 -0.000003904 0.000864992 4 1 -0.000302899 0.000206088 -0.000045462 5 1 -0.000303797 -0.000207188 -0.000044568 6 1 0.000492049 0.000000836 -0.000641748 7 1 0.000078291 -0.000000428 0.000261472 8 8 -0.000595293 0.002020303 -0.000279652 9 8 -0.000596386 -0.002015713 -0.000276061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057569 RMS 0.000878230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014568 RMS 0.000640344 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-03 DEPred=-1.53D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0913D-01 Trust test= 9.61D-01 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01352 0.02235 0.02536 0.02810 0.07503 Eigenvalues --- 0.09863 0.11703 0.12019 0.15984 0.15989 Eigenvalues --- 0.22280 0.23669 0.30494 0.32570 0.36055 Eigenvalues --- 0.36057 0.36214 0.37803 0.43686 0.46096 Eigenvalues --- 0.56935 RFO step: Lambda=-5.40172088D-05 EMin= 1.35164788D-02 Quartic linear search produced a step of -0.04732. Iteration 1 RMS(Cart)= 0.00307576 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51203 0.00040 -0.00006 0.00071 0.00065 2.51268 R2 2.03778 0.00008 0.00010 0.00007 0.00017 2.03795 R3 2.62606 0.00030 0.00052 -0.00012 0.00039 2.62645 R4 2.03778 0.00008 0.00010 0.00007 0.00017 2.03794 R5 2.62607 0.00030 0.00052 -0.00012 0.00039 2.62647 R6 2.06402 0.00080 0.00276 -0.00159 0.00117 2.06519 R7 2.08523 0.00027 0.00258 -0.00291 -0.00033 2.08490 R8 2.69929 0.00000 0.00138 -0.00197 -0.00059 2.69870 R9 2.69927 0.00001 0.00138 -0.00196 -0.00058 2.69869 A1 2.31444 0.00002 -0.00007 -0.00054 -0.00061 2.31383 A2 1.93083 -0.00078 0.00004 -0.00320 -0.00316 1.92767 A3 2.03713 0.00075 0.00002 0.00362 0.00364 2.04077 A4 2.31446 0.00002 -0.00007 -0.00056 -0.00063 2.31384 A5 1.93081 -0.00077 0.00004 -0.00319 -0.00315 1.92766 A6 2.03712 0.00075 0.00002 0.00363 0.00365 2.04077 A7 1.93391 0.00005 -0.00053 0.00319 0.00266 1.93656 A8 1.91570 0.00044 0.00020 0.00038 0.00057 1.91627 A9 1.91571 0.00044 0.00020 0.00037 0.00056 1.91627 A10 1.90801 0.00051 0.00061 0.00163 0.00223 1.91024 A11 1.90802 0.00051 0.00061 0.00163 0.00224 1.91026 A12 1.88170 -0.00201 -0.00108 -0.00749 -0.00857 1.87312 A13 1.81082 0.00176 0.00034 0.00649 0.00683 1.81765 A14 1.81082 0.00176 0.00034 0.00648 0.00683 1.81765 D1 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00004 D2 -3.09641 0.00018 0.00020 0.00335 0.00355 -3.09286 D3 3.09639 -0.00018 -0.00021 -0.00338 -0.00358 3.09281 D4 0.00006 0.00000 -0.00001 -0.00008 -0.00008 -0.00002 D5 0.19507 0.00024 0.00059 0.00208 0.00267 0.19774 D6 -2.98370 0.00007 0.00042 -0.00083 -0.00042 -2.98412 D7 -0.19517 -0.00023 -0.00058 -0.00196 -0.00254 -0.19771 D8 2.98372 -0.00007 -0.00041 0.00085 0.00044 2.98416 D9 -2.39920 0.00038 -0.00041 0.00173 0.00132 -2.39788 D10 1.75943 -0.00029 -0.00027 -0.00351 -0.00377 1.75565 D11 -0.31309 -0.00003 -0.00070 -0.00205 -0.00276 -0.31585 D12 2.39922 -0.00038 0.00041 -0.00177 -0.00135 2.39787 D13 -1.75938 0.00029 0.00027 0.00346 0.00373 -1.75565 D14 0.31313 0.00003 0.00070 0.00201 0.00271 0.31584 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.007613 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-3.110317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084394 -0.359406 0.047509 2 6 0 -1.084257 0.970246 0.047490 3 6 0 1.036355 0.305201 0.090941 4 1 0 -1.877249 -1.088911 0.094648 5 1 0 -1.876958 1.699923 0.094580 6 1 0 1.840934 0.305112 -0.648640 7 1 0 1.443087 0.305153 1.116514 8 8 0 0.210242 -0.845079 -0.093022 9 8 0 0.210489 1.455645 -0.093032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329652 0.000000 3 C 2.222873 2.222874 0.000000 4 H 1.078434 2.207077 3.229962 0.000000 5 H 2.207081 1.078434 3.229962 2.788834 0.000000 6 H 3.079570 3.079569 1.092854 4.039885 4.039876 7 H 2.823574 2.823585 1.103282 3.743295 3.743318 8 O 1.389859 2.234027 1.428093 2.110046 3.296761 9 O 2.234028 1.389866 1.428083 3.296763 2.110049 6 7 8 9 6 H 0.000000 7 H 1.809434 0.000000 8 O 2.071426 2.075071 0.000000 9 O 2.071420 2.075074 2.300724 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.982064 -0.664811 0.031457 2 6 0 -0.982046 0.664841 0.031450 3 6 0 1.138166 -0.000016 0.093390 4 1 0 -1.775236 -1.394387 0.071674 5 1 0 -1.775192 1.394447 0.071631 6 1 0 1.949165 -0.000027 -0.639147 7 1 0 1.535938 -0.000037 1.122471 8 8 0 0.313791 -1.150367 -0.097781 9 8 0 0.313834 1.150357 -0.097770 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9414337 8.5686418 4.5422634 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6525105522 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= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000111 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110476773 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0088 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 0.000429739 -0.000449179 -0.000024408 2 6 0.000433482 0.000450422 -0.000023300 3 6 -0.001220656 -0.000003342 -0.000067863 4 1 0.000063093 -0.000009234 -0.000001635 5 1 0.000062993 0.000009091 0.000000012 6 1 0.000250160 -0.000000252 -0.000239531 7 1 0.000204793 0.000000797 0.000333190 8 8 -0.000109245 -0.000321018 0.000012813 9 8 -0.000114360 0.000322716 0.000010723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220656 RMS 0.000321253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578770 RMS 0.000222565 Search for a local minimum. Step number 3 out of a maximum of 47 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 DE= -2.40D-05 DEPred=-3.11D-05 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 5.1989D-01 5.3739D-02 Trust test= 7.70D-01 RLast= 1.79D-02 DXMaxT set to 3.09D-01 ITU= 1 1 0 Eigenvalues --- 0.01360 0.02232 0.02533 0.02809 0.07491 Eigenvalues --- 0.09994 0.11640 0.11959 0.15973 0.15982 Eigenvalues --- 0.22275 0.28905 0.30485 0.31693 0.36042 Eigenvalues --- 0.36057 0.36432 0.37777 0.43669 0.48024 Eigenvalues --- 0.57329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.87076037D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81689 0.18311 Iteration 1 RMS(Cart)= 0.00062612 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51268 0.00054 -0.00012 0.00091 0.00079 2.51347 R2 2.03795 -0.00004 -0.00003 -0.00005 -0.00008 2.03787 R3 2.62645 -0.00043 -0.00007 -0.00061 -0.00068 2.62577 R4 2.03794 -0.00004 -0.00003 -0.00005 -0.00008 2.03787 R5 2.62647 -0.00044 -0.00007 -0.00062 -0.00069 2.62578 R6 2.06519 0.00035 -0.00021 0.00134 0.00113 2.06632 R7 2.08490 0.00039 0.00006 0.00114 0.00120 2.08611 R8 2.69870 -0.00003 0.00011 -0.00014 -0.00004 2.69867 R9 2.69869 -0.00003 0.00011 -0.00013 -0.00003 2.69866 A1 2.31383 -0.00001 0.00011 -0.00015 -0.00004 2.31379 A2 1.92767 0.00013 0.00058 -0.00013 0.00045 1.92812 A3 2.04077 -0.00012 -0.00067 0.00025 -0.00042 2.04035 A4 2.31384 -0.00001 0.00011 -0.00015 -0.00004 2.31380 A5 1.92766 0.00013 0.00058 -0.00012 0.00045 1.92812 A6 2.04077 -0.00012 -0.00067 0.00025 -0.00041 2.04035 A7 1.93656 -0.00002 -0.00049 -0.00007 -0.00056 1.93601 A8 1.91627 -0.00018 -0.00010 -0.00051 -0.00062 1.91565 A9 1.91627 -0.00018 -0.00010 -0.00051 -0.00061 1.91566 A10 1.91024 -0.00009 -0.00041 0.00053 0.00012 1.91037 A11 1.91026 -0.00009 -0.00041 0.00052 0.00011 1.91037 A12 1.87312 0.00058 0.00157 0.00006 0.00163 1.87475 A13 1.81765 -0.00042 -0.00125 -0.00007 -0.00132 1.81633 A14 1.81765 -0.00042 -0.00125 -0.00007 -0.00133 1.81633 D1 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D2 -3.09286 -0.00002 -0.00065 0.00059 -0.00006 -3.09292 D3 3.09281 0.00002 0.00066 -0.00056 0.00009 3.09290 D4 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 D5 0.19774 -0.00003 -0.00049 0.00051 0.00003 0.19776 D6 -2.98412 -0.00001 0.00008 0.00003 0.00011 -2.98401 D7 -0.19771 0.00003 0.00046 -0.00054 -0.00007 -0.19778 D8 2.98416 0.00001 -0.00008 -0.00005 -0.00013 2.98403 D9 -2.39788 -0.00008 -0.00024 -0.00001 -0.00025 -2.39813 D10 1.75565 0.00012 0.00069 0.00006 0.00075 1.75641 D11 -0.31585 -0.00006 0.00051 -0.00088 -0.00038 -0.31623 D12 2.39787 0.00008 0.00025 0.00002 0.00027 2.39814 D13 -1.75565 -0.00012 -0.00068 -0.00006 -0.00074 -1.75640 D14 0.31584 0.00006 -0.00050 0.00089 0.00040 0.31623 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-2.320732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083880 -0.359615 0.047437 2 6 0 -1.083741 0.970455 0.047429 3 6 0 1.035288 0.305200 0.091012 4 1 0 -1.876725 -1.089063 0.094698 5 1 0 -1.876430 1.700075 0.094658 6 1 0 1.840354 0.305102 -0.648923 7 1 0 1.442761 0.305168 1.116977 8 8 0 0.210189 -0.845755 -0.093134 9 8 0 0.210433 1.456317 -0.093166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330071 0.000000 3 C 2.221430 2.221429 0.000000 4 H 1.078393 2.207414 3.228592 0.000000 5 H 2.207417 1.078393 3.228590 2.789139 0.000000 6 H 3.078621 3.078625 1.093451 4.038979 4.038979 7 H 2.823077 2.823075 1.103919 3.742716 3.742717 8 O 1.389498 2.234420 1.428074 2.109428 3.297043 9 O 2.234418 1.389502 1.428068 3.297042 2.109430 6 7 8 9 6 H 0.000000 7 H 1.810106 0.000000 8 O 2.071428 2.075627 0.000000 9 O 2.071426 2.075626 2.302072 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.981518 -0.665029 0.031447 2 6 0 -0.981511 0.665041 0.031456 3 6 0 1.137123 -0.000005 0.093498 4 1 0 -1.774673 -1.394556 0.071788 5 1 0 -1.774654 1.394582 0.071783 6 1 0 1.948608 -0.000014 -0.639393 7 1 0 1.535639 -0.000009 1.122975 8 8 0 0.313774 -1.151039 -0.097845 9 8 0 0.313791 1.151033 -0.097849 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9508397 8.5600302 4.5424434 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6547370677 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479081 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0088 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 0.000069122 -0.000066824 -0.000005232 2 6 0.000071080 0.000067028 -0.000007928 3 6 -0.000028714 -0.000001764 -0.000122274 4 1 -0.000015035 0.000014801 0.000002752 5 1 -0.000015335 -0.000014986 0.000003317 6 1 0.000007341 0.000000231 0.000056348 7 1 -0.000009190 0.000000053 -0.000001345 8 8 -0.000038854 0.000069742 0.000036916 9 8 -0.000040416 -0.000068280 0.000037447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122274 RMS 0.000044858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065142 RMS 0.000023044 Search for a local minimum. Step number 4 out of a maximum of 47 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 DE= -2.31D-06 DEPred=-2.32D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-03 DXNew= 5.1989D-01 1.1192D-02 Trust test= 9.95D-01 RLast= 3.73D-03 DXMaxT set to 3.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01357 0.02232 0.02532 0.02809 0.07752 Eigenvalues --- 0.09898 0.11652 0.11970 0.15916 0.15982 Eigenvalues --- 0.22275 0.29762 0.30510 0.32614 0.35817 Eigenvalues --- 0.36057 0.36177 0.37781 0.43670 0.45151 Eigenvalues --- 0.56725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.29276909D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96940 0.02201 0.00859 Iteration 1 RMS(Cart)= 0.00019771 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51347 0.00001 -0.00003 0.00009 0.00006 2.51353 R2 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R3 2.62577 -0.00006 0.00002 -0.00017 -0.00016 2.62561 R4 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62578 -0.00007 0.00002 -0.00018 -0.00016 2.62562 R6 2.06632 -0.00003 -0.00004 -0.00002 -0.00007 2.06626 R7 2.08611 0.00000 -0.00003 0.00005 0.00002 2.08612 R8 2.69867 -0.00004 0.00001 -0.00012 -0.00011 2.69856 R9 2.69866 -0.00004 0.00001 -0.00012 -0.00011 2.69855 A1 2.31379 -0.00002 0.00001 -0.00013 -0.00013 2.31367 A2 1.92812 -0.00001 0.00001 -0.00003 -0.00002 1.92810 A3 2.04035 0.00002 -0.00002 0.00016 0.00014 2.04050 A4 2.31380 -0.00002 0.00001 -0.00014 -0.00013 2.31367 A5 1.92812 -0.00001 0.00001 -0.00003 -0.00001 1.92810 A6 2.04035 0.00002 -0.00002 0.00016 0.00015 2.04050 A7 1.93601 -0.00002 -0.00001 -0.00018 -0.00019 1.93582 A8 1.91565 0.00003 0.00001 0.00029 0.00030 1.91595 A9 1.91566 0.00002 0.00001 0.00028 0.00030 1.91595 A10 1.91037 -0.00002 -0.00002 -0.00020 -0.00022 1.91015 A11 1.91037 -0.00002 -0.00002 -0.00020 -0.00022 1.91015 A12 1.87475 0.00000 0.00002 0.00001 0.00003 1.87478 A13 1.81633 0.00001 -0.00002 0.00002 0.00000 1.81633 A14 1.81633 0.00001 -0.00002 0.00002 0.00000 1.81633 D1 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 D2 -3.09292 -0.00001 -0.00003 -0.00002 -0.00005 -3.09297 D3 3.09290 0.00001 0.00003 0.00002 0.00005 3.09295 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.19776 -0.00001 -0.00002 0.00003 0.00001 0.19777 D6 -2.98401 -0.00001 0.00000 0.00003 0.00003 -2.98398 D7 -0.19778 0.00001 0.00002 -0.00001 0.00002 -0.19777 D8 2.98403 0.00001 0.00000 -0.00003 -0.00003 2.98400 D9 -2.39813 -0.00003 0.00000 -0.00055 -0.00056 -2.39869 D10 1.75641 -0.00001 0.00001 -0.00038 -0.00037 1.75603 D11 -0.31623 0.00002 0.00004 -0.00004 -0.00001 -0.31624 D12 2.39814 0.00003 0.00000 0.00055 0.00055 2.39869 D13 -1.75640 0.00001 -0.00001 0.00037 0.00036 -1.75603 D14 0.31623 -0.00002 -0.00004 0.00004 0.00000 0.31624 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-5.540942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3895 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5706 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4732 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9037 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.571 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4729 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9035 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.925 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7587 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.759 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4559 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4563 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4153 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0678 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0017 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -177.2112 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 177.2103 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 11.3309 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -170.9713 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -11.3321 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 170.972 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -137.4029 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 100.6347 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -18.1185 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 137.4032 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -100.634 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 18.1189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083880 -0.359615 0.047437 2 6 0 -1.083741 0.970455 0.047429 3 6 0 1.035288 0.305200 0.091012 4 1 0 -1.876725 -1.089063 0.094698 5 1 0 -1.876430 1.700075 0.094658 6 1 0 1.840354 0.305102 -0.648923 7 1 0 1.442761 0.305168 1.116977 8 8 0 0.210189 -0.845755 -0.093134 9 8 0 0.210433 1.456317 -0.093166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330071 0.000000 3 C 2.221430 2.221429 0.000000 4 H 1.078393 2.207414 3.228592 0.000000 5 H 2.207417 1.078393 3.228590 2.789139 0.000000 6 H 3.078621 3.078625 1.093451 4.038979 4.038979 7 H 2.823077 2.823075 1.103919 3.742716 3.742717 8 O 1.389498 2.234420 1.428074 2.109428 3.297043 9 O 2.234418 1.389502 1.428068 3.297042 2.109430 6 7 8 9 6 H 0.000000 7 H 1.810106 0.000000 8 O 2.071428 2.075627 0.000000 9 O 2.071426 2.075626 2.302072 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.981518 -0.665029 0.031447 2 6 0 -0.981511 0.665041 0.031456 3 6 0 1.137123 -0.000005 0.093498 4 1 0 -1.774673 -1.394556 0.071788 5 1 0 -1.774654 1.394582 0.071783 6 1 0 1.948608 -0.000014 -0.639393 7 1 0 1.535639 -0.000009 1.122975 8 8 0 0.313774 -1.151039 -0.097845 9 8 0 0.313791 1.151033 -0.097849 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9508397 8.5600302 4.5424434 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17675 -10.29284 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10925 -1.01361 -0.76948 -0.65006 -0.61311 Alpha occ. eigenvalues -- -0.53936 -0.50514 -0.45204 -0.44140 -0.38874 Alpha occ. eigenvalues -- -0.36708 -0.35248 -0.33772 -0.19593 Alpha virt. eigenvalues -- 0.03797 0.11559 0.11923 0.13052 0.14116 Alpha virt. eigenvalues -- 0.16650 0.16675 0.19465 0.32419 0.39145 Alpha virt. eigenvalues -- 0.48284 0.51814 0.53314 0.54518 0.58047 Alpha virt. eigenvalues -- 0.60431 0.62295 0.66871 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82789 0.83240 0.86841 0.89891 0.96014 Alpha virt. eigenvalues -- 1.00697 1.03438 1.05755 1.05956 1.15351 Alpha virt. eigenvalues -- 1.21338 1.28733 1.39396 1.44138 1.45411 Alpha virt. eigenvalues -- 1.51827 1.57134 1.68537 1.71635 1.86137 Alpha virt. eigenvalues -- 1.91128 1.93694 1.97931 1.99317 2.06379 Alpha virt. eigenvalues -- 2.14258 2.18724 2.24260 2.26724 2.37785 Alpha virt. eigenvalues -- 2.42041 2.52272 2.55125 2.68949 2.71579 Alpha virt. eigenvalues -- 2.72859 2.86850 2.90440 3.10263 3.91142 Alpha virt. eigenvalues -- 4.02899 4.14595 4.29394 4.33734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824534 0.629386 -0.060677 0.372555 -0.041793 0.004578 2 C 0.629386 4.824541 -0.060677 -0.041793 0.372555 0.004578 3 C -0.060677 -0.060677 4.655105 0.006378 0.006378 0.370629 4 H 0.372555 -0.041793 0.006378 0.529470 0.000922 -0.000198 5 H -0.041793 0.372555 0.006378 0.000922 0.529469 -0.000198 6 H 0.004578 0.004578 0.370629 -0.000198 -0.000198 0.593546 7 H 0.007473 0.007472 0.352132 -0.000052 -0.000052 -0.067037 8 O 0.249798 -0.046076 0.264376 -0.034824 0.002674 -0.032308 9 O -0.046077 0.249797 0.264380 0.002674 -0.034823 -0.032308 7 8 9 1 C 0.007473 0.249798 -0.046077 2 C 0.007472 -0.046076 0.249797 3 C 0.352132 0.264376 0.264380 4 H -0.000052 -0.034824 0.002674 5 H -0.000052 0.002674 -0.034823 6 H -0.067037 -0.032308 -0.032308 7 H 0.673514 -0.054067 -0.054066 8 O -0.054067 8.165865 -0.042665 9 O -0.054066 -0.042665 8.165862 Mulliken charges: 1 1 C 0.060222 2 C 0.060217 3 C 0.201976 4 H 0.164867 5 H 0.164867 6 H 0.158716 7 H 0.134682 8 O -0.472773 9 O -0.472772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225088 2 C 0.225084 3 C 0.495373 8 O -0.472773 9 O -0.472772 Electronic spatial extent (au): = 296.4590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3864 Tot= 0.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0491 YY= -30.8556 ZZ= -29.5558 XY= 0.0000 XZ= -0.0994 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7710 YY= -3.0354 ZZ= -1.7356 XY= 0.0000 XZ= -0.0994 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0968 YYY= 0.0001 ZZZ= -0.8316 XYY= -6.3088 XXY= -0.0001 XXZ= -0.3961 XZZ= 3.2744 YZZ= 0.0000 YYZ= 0.3625 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7021 YYYY= -155.0520 ZZZZ= -35.1642 XXXY= 0.0001 XXXZ= -3.0292 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7666 XXZZ= -36.6555 YYZZ= -32.2973 XXYZ= 0.0000 YYXZ= -0.0867 ZZXY= 0.0000 N-N= 1.776547370677D+02 E-N=-9.803151701379D+02 KE= 2.647877899772D+02 1\1\GINC-CX1-102-17-2\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\31-Oct-2 017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\C,-1.0838796113,-0.3596151371,0.0474365 196\C,-1.0837410122,0.9704554368,0.0474289493\C,1.0352879696,0.3052001 274,0.0910123821\H,-1.8767249541,-1.0890634557,0.0946980773\H,-1.87643 01013,1.7000751184,0.0946582135\H,1.8403542665,0.305102098,-0.64892290 97\H,1.4427608519,0.3051681709,1.1169773272\O,0.2101886618,-0.84575474 43,-0.0931339716\O,0.2104329292,1.4563173856,-0.0931655878\\Version=ES 64L-G09RevD.01\State=1-A\HF=-267.1104791\RMSD=8.913e-09\RMSF=4.486e-05 \Dipole=-0.2326959,0.0000262,0.1540421\Quadrupole=3.5454912,-2.2567538 ,-1.2887374,-0.0006116,-0.116085,0.000024\PG=C01 [X(C3H4O2)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 2 minutes 7.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 23:29:42 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0838796113,-0.3596151371,0.0474365196 C,0,-1.0837410122,0.9704554368,0.0474289493 C,0,1.0352879696,0.3052001274,0.0910123821 H,0,-1.8767249541,-1.0890634557,0.0946980773 H,0,-1.8764301013,1.7000751184,0.0946582135 H,0,1.8403542665,0.305102098,-0.6489229097 H,0,1.4427608519,0.3051681709,1.1169773272 O,0,0.2101886618,-0.8457547443,-0.0931339716 O,0,0.2104329292,1.4563173856,-0.0931655878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3895 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1039 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5706 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4732 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9037 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.571 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.4729 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9035 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.925 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.7587 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.759 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.4559 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.4563 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.4153 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0678 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0679 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -177.2112 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 177.2103 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 11.3309 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -170.9713 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -11.3321 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 170.972 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -137.4029 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 100.6347 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -18.1185 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 137.4032 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -100.634 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 18.1189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.083880 -0.359615 0.047437 2 6 0 -1.083741 0.970455 0.047429 3 6 0 1.035288 0.305200 0.091012 4 1 0 -1.876725 -1.089063 0.094698 5 1 0 -1.876430 1.700075 0.094658 6 1 0 1.840354 0.305102 -0.648923 7 1 0 1.442761 0.305168 1.116977 8 8 0 0.210189 -0.845755 -0.093134 9 8 0 0.210433 1.456317 -0.093166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330071 0.000000 3 C 2.221430 2.221429 0.000000 4 H 1.078393 2.207414 3.228592 0.000000 5 H 2.207417 1.078393 3.228590 2.789139 0.000000 6 H 3.078621 3.078625 1.093451 4.038979 4.038979 7 H 2.823077 2.823075 1.103919 3.742716 3.742717 8 O 1.389498 2.234420 1.428074 2.109428 3.297043 9 O 2.234418 1.389502 1.428068 3.297042 2.109430 6 7 8 9 6 H 0.000000 7 H 1.810106 0.000000 8 O 2.071428 2.075627 0.000000 9 O 2.071426 2.075626 2.302072 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.981518 -0.665029 0.031447 2 6 0 -0.981511 0.665041 0.031456 3 6 0 1.137123 -0.000005 0.093498 4 1 0 -1.774673 -1.394556 0.071788 5 1 0 -1.774654 1.394582 0.071783 6 1 0 1.948608 -0.000014 -0.639393 7 1 0 1.535639 -0.000009 1.122975 8 8 0 0.313774 -1.151039 -0.097845 9 8 0 0.313791 1.151033 -0.097849 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9508397 8.5600302 4.5424434 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6547370677 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.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=7023223. 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) = -267.110479081 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.49D-13 9.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17675 -10.29284 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10925 -1.01361 -0.76948 -0.65006 -0.61311 Alpha occ. eigenvalues -- -0.53936 -0.50514 -0.45204 -0.44140 -0.38874 Alpha occ. eigenvalues -- -0.36708 -0.35248 -0.33772 -0.19593 Alpha virt. eigenvalues -- 0.03797 0.11559 0.11923 0.13052 0.14116 Alpha virt. eigenvalues -- 0.16650 0.16675 0.19465 0.32419 0.39145 Alpha virt. eigenvalues -- 0.48284 0.51814 0.53314 0.54518 0.58047 Alpha virt. eigenvalues -- 0.60431 0.62295 0.66871 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82789 0.83240 0.86841 0.89891 0.96014 Alpha virt. eigenvalues -- 1.00697 1.03438 1.05755 1.05956 1.15351 Alpha virt. eigenvalues -- 1.21338 1.28733 1.39396 1.44138 1.45411 Alpha virt. eigenvalues -- 1.51827 1.57133 1.68537 1.71635 1.86137 Alpha virt. eigenvalues -- 1.91128 1.93694 1.97931 1.99317 2.06379 Alpha virt. eigenvalues -- 2.14258 2.18724 2.24260 2.26724 2.37785 Alpha virt. eigenvalues -- 2.42041 2.52272 2.55125 2.68949 2.71579 Alpha virt. eigenvalues -- 2.72859 2.86850 2.90440 3.10263 3.91142 Alpha virt. eigenvalues -- 4.02899 4.14595 4.29394 4.33734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824535 0.629386 -0.060677 0.372555 -0.041793 0.004578 2 C 0.629386 4.824540 -0.060677 -0.041793 0.372555 0.004578 3 C -0.060677 -0.060677 4.655105 0.006378 0.006378 0.370629 4 H 0.372555 -0.041793 0.006378 0.529470 0.000922 -0.000198 5 H -0.041793 0.372555 0.006378 0.000922 0.529469 -0.000198 6 H 0.004578 0.004578 0.370629 -0.000198 -0.000198 0.593546 7 H 0.007473 0.007472 0.352132 -0.000052 -0.000052 -0.067037 8 O 0.249798 -0.046076 0.264376 -0.034824 0.002674 -0.032308 9 O -0.046077 0.249797 0.264380 0.002674 -0.034823 -0.032308 7 8 9 1 C 0.007473 0.249798 -0.046077 2 C 0.007472 -0.046076 0.249797 3 C 0.352132 0.264376 0.264380 4 H -0.000052 -0.034824 0.002674 5 H -0.000052 0.002674 -0.034823 6 H -0.067037 -0.032308 -0.032308 7 H 0.673514 -0.054067 -0.054066 8 O -0.054067 8.165865 -0.042665 9 O -0.054066 -0.042665 8.165861 Mulliken charges: 1 1 C 0.060221 2 C 0.060218 3 C 0.201976 4 H 0.164867 5 H 0.164867 6 H 0.158716 7 H 0.134682 8 O -0.472774 9 O -0.472772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225088 2 C 0.225084 3 C 0.495374 8 O -0.472774 9 O -0.472772 APT charges: 1 1 C 0.237568 2 C 0.237560 3 C 0.769998 4 H 0.082474 5 H 0.082474 6 H -0.046265 7 H -0.097102 8 O -0.633354 9 O -0.633353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320041 2 C 0.320035 3 C 0.626631 8 O -0.633354 9 O -0.633353 Electronic spatial extent (au): = 296.4590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3864 Tot= 0.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0491 YY= -30.8555 ZZ= -29.5558 XY= -0.0001 XZ= -0.0994 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7710 YY= -3.0354 ZZ= -1.7356 XY= -0.0001 XZ= -0.0994 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0968 YYY= 0.0002 ZZZ= -0.8316 XYY= -6.3088 XXY= -0.0001 XXZ= -0.3961 XZZ= 3.2744 YZZ= 0.0000 YYZ= 0.3625 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7021 YYYY= -155.0520 ZZZZ= -35.1642 XXXY= 0.0001 XXXZ= -3.0292 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7666 XXZZ= -36.6555 YYZZ= -32.2973 XXYZ= 0.0000 YYXZ= -0.0867 ZZXY= 0.0000 N-N= 1.776547370677D+02 E-N=-9.803151731982D+02 KE= 2.647877911298D+02 Exact polarizability: 40.134 0.000 37.499 0.076 0.000 22.090 Approx polarizability: 51.839 0.000 68.284 -0.487 0.000 30.553 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 --- 0.0009 0.0012 0.0013 6.6531 7.9135 9.4868 Low frequencies --- 152.0529 509.7020 715.5187 Diagonal vibrational polarizability: 4.9517427 3.8910347 16.6675802 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 -- 152.0528 509.7020 715.5187 Red. masses -- 2.6212 4.5517 1.4466 Frc consts -- 0.0357 0.6967 0.4363 IR Inten -- 11.2976 0.1338 44.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 2 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 3 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 -0.01 4 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 5 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 6 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.07 0.00 -0.01 8 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7064 780.2863 885.3470 Red. masses -- 3.6277 1.2719 8.1932 Frc consts -- 1.1225 0.4562 3.7838 IR Inten -- 13.1384 0.1997 15.8147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.07 0.00 0.01 -0.11 0.19 0.33 0.00 2 6 -0.11 -0.01 -0.07 0.00 0.01 0.11 -0.19 0.33 0.00 3 6 0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 1 0.13 -0.22 0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 5 1 0.13 0.22 0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 6 1 0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 7 1 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 0.01 0.26 0.00 0.01 0.00 -0.01 0.28 -0.17 0.00 9 8 0.01 -0.26 0.00 -0.01 0.00 0.01 -0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 943.8161 1008.6811 1023.5946 Red. masses -- 3.4684 4.6406 5.4065 Frc consts -- 1.8203 2.7818 3.3375 IR Inten -- 91.0254 15.7503 15.7726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 2 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 3 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 0.12 4 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 5 1 0.33 0.32 -0.10 -0.50 -0.16 -0.01 -0.32 -0.08 -0.01 6 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 8 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1120.9891 1167.1808 1205.4021 Red. masses -- 1.7719 1.5612 2.3169 Frc consts -- 1.3118 1.2531 1.9835 IR Inten -- 34.4595 14.4554 170.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 4 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 7 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 -0.09 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.09 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.5727 1315.4455 1466.6583 Red. masses -- 1.0783 1.2803 1.3625 Frc consts -- 0.9465 1.3053 1.7269 IR Inten -- 0.7320 2.4589 8.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4494 1702.7708 2974.0954 Red. masses -- 1.1055 5.8154 1.0724 Frc consts -- 1.6003 9.9344 5.5888 IR Inten -- 7.2849 29.6230 125.6894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 4 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 6 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.12 0.00 -0.13 7 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 0.92 8 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3114.5745 3300.8875 3326.2628 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2740 6.9879 7.2554 IR Inten -- 50.4096 1.4552 1.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 5 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 6 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.62815 210.83351 397.30626 X 0.00002 0.99999 0.00424 Y 1.00000 -0.00002 0.00000 Z 0.00000 -0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42957 0.41082 0.21800 Rotational constants (GHZ): 8.95084 8.56003 4.54244 Zero-point vibrational energy 180791.6 (Joules/Mol) 43.21023 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.77 733.35 1029.47 1042.69 1122.66 (Kelvin) 1273.82 1357.94 1451.27 1472.72 1612.85 1679.31 1734.30 1756.13 1892.63 2110.19 2255.21 2449.90 4279.05 4481.17 4749.23 4785.74 Zero-point correction= 0.068860 (Hartree/Particle) Thermal correction to Energy= 0.073111 Thermal correction to Enthalpy= 0.074055 Thermal correction to Gibbs Free Energy= 0.041829 Sum of electronic and zero-point Energies= -267.041619 Sum of electronic and thermal Energies= -267.037368 Sum of electronic and thermal Enthalpies= -267.036424 Sum of electronic and thermal Free Energies= -267.068650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.878 14.243 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.100 8.282 4.748 Vibration 1 0.619 1.900 2.646 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.575495D-19 -19.239958 -44.301641 Total V=0 0.271219D+13 12.433320 28.628778 Vib (Bot) 0.514923D-31 -31.288258 -72.043876 Vib (Bot) 1 0.133275D+01 0.124748 0.287243 Vib (Bot) 2 0.319663D+00 -0.495308 -1.140490 Vib (V=0) 0.242673D+01 0.385021 0.886543 Vib (V=0) 1 0.192345D+01 0.284082 0.654122 Vib (V=0) 2 0.109345D+01 0.038799 0.089339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465216D+05 4.667655 10.747672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068986 -0.000066781 -0.000005214 2 6 0.000071134 0.000067124 -0.000007937 3 6 -0.000028675 -0.000001668 -0.000122282 4 1 -0.000015044 0.000014773 0.000002754 5 1 -0.000015309 -0.000015027 0.000003317 6 1 0.000007330 0.000000214 0.000056354 7 1 -0.000009199 0.000000030 -0.000001342 8 8 -0.000038739 0.000069661 0.000036896 9 8 -0.000040483 -0.000068327 0.000037453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122282 RMS 0.000044852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065200 RMS 0.000023039 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 --- 0.00277 0.01130 0.02190 0.03491 0.08372 Eigenvalues --- 0.09251 0.10351 0.10678 0.11506 0.12081 Eigenvalues --- 0.20754 0.26503 0.26663 0.29224 0.32170 Eigenvalues --- 0.34968 0.37899 0.38483 0.38963 0.42449 Eigenvalues --- 0.58851 Angle between quadratic step and forces= 73.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054741 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51347 0.00001 0.00000 0.00008 0.00008 2.51355 R2 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R3 2.62577 -0.00006 0.00000 -0.00017 -0.00017 2.62560 R4 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R5 2.62578 -0.00007 0.00000 -0.00018 -0.00018 2.62560 R6 2.06632 -0.00003 0.00000 -0.00012 -0.00012 2.06620 R7 2.08611 0.00000 0.00000 0.00005 0.00005 2.08616 R8 2.69867 -0.00004 0.00000 -0.00017 -0.00017 2.69849 R9 2.69866 -0.00004 0.00000 -0.00016 -0.00016 2.69849 A1 2.31379 -0.00002 0.00000 -0.00021 -0.00021 2.31358 A2 1.92812 -0.00001 0.00000 -0.00006 -0.00006 1.92806 A3 2.04035 0.00002 0.00000 0.00027 0.00027 2.04062 A4 2.31380 -0.00002 0.00000 -0.00022 -0.00022 2.31358 A5 1.92812 -0.00001 0.00000 -0.00005 -0.00005 1.92806 A6 2.04035 0.00002 0.00000 0.00027 0.00027 2.04062 A7 1.93601 -0.00002 0.00000 -0.00018 -0.00018 1.93583 A8 1.91565 0.00003 0.00000 0.00029 0.00029 1.91594 A9 1.91566 0.00002 0.00000 0.00029 0.00029 1.91594 A10 1.91037 -0.00002 0.00000 -0.00018 -0.00018 1.91019 A11 1.91037 -0.00002 0.00000 -0.00018 -0.00018 1.91019 A12 1.87475 0.00000 0.00000 -0.00003 -0.00003 1.87472 A13 1.81633 0.00001 0.00000 -0.00012 -0.00012 1.81621 A14 1.81633 0.00001 0.00000 -0.00012 -0.00012 1.81621 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -3.09292 -0.00001 0.00000 0.00011 0.00011 -3.09281 D3 3.09290 0.00001 0.00000 -0.00009 -0.00009 3.09281 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.19776 -0.00001 0.00000 0.00062 0.00062 0.19839 D6 -2.98401 -0.00001 0.00000 0.00051 0.00051 -2.98350 D7 -0.19778 0.00001 0.00000 -0.00060 -0.00060 -0.19839 D8 2.98403 0.00001 0.00000 -0.00052 -0.00052 2.98350 D9 -2.39813 -0.00003 0.00000 -0.00149 -0.00149 -2.39963 D10 1.75641 -0.00001 0.00000 -0.00134 -0.00134 1.75506 D11 -0.31623 0.00002 0.00000 -0.00101 -0.00101 -0.31723 D12 2.39814 0.00003 0.00000 0.00149 0.00149 2.39963 D13 -1.75640 0.00001 0.00000 0.00133 0.00133 -1.75506 D14 0.31623 -0.00002 0.00000 0.00100 0.00100 0.31723 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-7.044193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3895 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3895 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5706 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4732 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9037 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.571 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.4729 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9035 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.925 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7587 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.759 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4559 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4563 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4153 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0678 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0679 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0017 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -177.2112 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 177.2103 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 11.3309 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -170.9713 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -11.3321 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 170.972 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -137.4029 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 100.6347 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -18.1185 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 137.4032 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -100.634 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 44.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 23:30:04 2017.