Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10038971/Gau-79212.inp" -scrdir="/home/scan-user-1/run/10038971/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 79218. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363206.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 O -0.30736 1.16673 -0.00026 C 1.00537 -0.67292 -0.00004 H 1.7381 -1.45027 0.00013 C 1.00558 0.67257 0.00001 H 1.73908 1.44941 0.00063 O -0.30783 -1.16662 -0.00004 C -1.1833 0.00024 0.00018 H -1.76045 0.00088 0.93351 H -1.76106 -0.00024 -0.93284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 estimate D2E/DX2 ! ! R2 R(1,7) 1.4588 estimate D2E/DX2 ! ! R3 R(2,3) 1.0683 estimate D2E/DX2 ! ! R4 R(2,4) 1.3455 estimate D2E/DX2 ! ! R5 R(2,6) 1.4029 estimate D2E/DX2 ! ! R6 R(4,5) 1.0684 estimate D2E/DX2 ! ! R7 R(6,7) 1.4588 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0974 estimate D2E/DX2 ! ! A1 A(4,1,7) 106.278 estimate D2E/DX2 ! ! A2 A(3,2,4) 136.6833 estimate D2E/DX2 ! ! A3 A(3,2,6) 112.7032 estimate D2E/DX2 ! ! A4 A(4,2,6) 110.6134 estimate D2E/DX2 ! ! A5 A(1,4,2) 110.616 estimate D2E/DX2 ! ! A6 A(1,4,5) 112.7305 estimate D2E/DX2 ! ! A7 A(2,4,5) 136.6535 estimate D2E/DX2 ! ! A8 A(2,6,7) 106.2757 estimate D2E/DX2 ! ! A9 A(1,7,6) 106.2169 estimate D2E/DX2 ! ! A10 A(1,7,8) 108.3971 estimate D2E/DX2 ! ! A11 A(1,7,9) 108.4346 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4357 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.3899 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5004 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 0.0275 estimate D2E/DX2 ! ! D2 D(7,1,4,5) -179.9475 estimate D2E/DX2 ! ! D3 D(4,1,7,6) -0.0307 estimate D2E/DX2 ! ! D4 D(4,1,7,8) 116.3171 estimate D2E/DX2 ! ! D5 D(4,1,7,9) -116.3435 estimate D2E/DX2 ! ! D6 D(3,2,4,1) -179.9974 estimate D2E/DX2 ! ! D7 D(3,2,4,5) -0.031 estimate D2E/DX2 ! ! D8 D(6,2,4,1) -0.013 estimate D2E/DX2 ! ! D9 D(6,2,4,5) 179.9534 estimate D2E/DX2 ! ! D10 D(3,2,6,7) 179.9812 estimate D2E/DX2 ! ! D11 D(4,2,6,7) -0.0071 estimate D2E/DX2 ! ! D12 D(2,6,7,1) 0.0233 estimate D2E/DX2 ! ! D13 D(2,6,7,8) -116.2984 estimate D2E/DX2 ! ! D14 D(2,6,7,9) 116.3662 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 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321538 1.068260 0.000000 4 C 1.402864 1.345481 2.245666 0.000000 5 H 2.065872 2.245577 2.899685 1.068413 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289841 3.261674 2.289807 3.261958 8 H 2.083886 2.995870 3.900880 2.995581 3.900665 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458766 0.000000 8 H 2.084387 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 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 8 0 0.307364 -1.166731 -0.000255 2 6 0 -1.005366 0.672914 -0.000037 3 1 0 -1.738099 1.450269 0.000127 4 6 0 -1.005582 -0.672567 0.000013 5 1 0 -1.739075 -1.449416 0.000632 6 8 0 0.307833 1.166623 -0.000043 7 6 0 1.183296 -0.000237 0.000183 8 1 0 1.760449 -0.000879 0.933508 9 1 0 1.761064 0.000237 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850602 8.3676679 4.3917130 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 175.3526411417 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=7023057. 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) = -267.106634006 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -- -19.17361 -19.17359 -10.29569 -10.23690 -10.23609 Alpha occ. eigenvalues -- -1.09071 -1.00139 -0.76509 -0.64612 -0.61212 Alpha occ. eigenvalues -- -0.53388 -0.50157 -0.44686 -0.43642 -0.38898 Alpha occ. eigenvalues -- -0.35567 -0.34934 -0.34076 -0.19198 Alpha virt. eigenvalues -- 0.03770 0.10292 0.11416 0.12123 0.14658 Alpha virt. eigenvalues -- 0.15795 0.16656 0.17926 0.32459 0.38304 Alpha virt. eigenvalues -- 0.48025 0.51546 0.52297 0.53607 0.58375 Alpha virt. eigenvalues -- 0.59645 0.62279 0.68280 0.73440 0.81363 Alpha virt. eigenvalues -- 0.82014 0.83617 0.87419 0.89752 0.96951 Alpha virt. eigenvalues -- 0.99000 1.02681 1.05118 1.06929 1.14508 Alpha virt. eigenvalues -- 1.20203 1.36130 1.39303 1.41130 1.45097 Alpha virt. eigenvalues -- 1.53338 1.57860 1.67365 1.71417 1.86915 Alpha virt. eigenvalues -- 1.90647 1.90901 1.93910 1.99415 2.03635 Alpha virt. eigenvalues -- 2.17797 2.17846 2.18710 2.21490 2.34545 Alpha virt. eigenvalues -- 2.38412 2.52193 2.52896 2.67728 2.70593 Alpha virt. eigenvalues -- 2.73197 2.82455 2.87579 3.08719 3.91602 Alpha virt. eigenvalues -- 3.97628 4.13502 4.29656 4.34973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187934 -0.041500 0.002623 0.246107 -0.037286 -0.038932 2 C -0.041500 4.821773 0.373819 0.621779 -0.039750 0.246118 3 H 0.002623 0.373819 0.528727 -0.039754 0.000581 -0.037306 4 C 0.246107 0.621779 -0.039754 4.821842 0.373798 -0.041508 5 H -0.037286 -0.039750 0.000581 0.373798 0.528713 0.002622 6 O -0.038932 0.246118 -0.037306 -0.041508 0.002622 8.187987 7 C 0.253355 -0.055750 0.006295 -0.055751 0.006292 0.253350 8 H -0.041558 0.005025 -0.000176 0.005029 -0.000176 -0.041506 9 H -0.041479 0.005024 -0.000177 0.005019 -0.000176 -0.041538 7 8 9 1 O 0.253355 -0.041558 -0.041479 2 C -0.055750 0.005025 0.005024 3 H 0.006295 -0.000176 -0.000177 4 C -0.055751 0.005029 0.005019 5 H 0.006292 -0.000176 -0.000176 6 O 0.253350 -0.041506 -0.041538 7 C 4.663789 0.360182 0.360224 8 H 0.360182 0.617811 -0.061064 9 H 0.360224 -0.061064 0.617715 Mulliken charges: 1 1 O -0.489263 2 C 0.063462 3 H 0.165366 4 C 0.063441 5 H 0.165382 6 O -0.489287 7 C 0.208014 8 H 0.156433 9 H 0.156451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489263 2 C 0.228829 4 C 0.228823 6 O -0.489287 7 C 0.520899 Electronic spatial extent (au): = 302.7955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4469 Y= 0.0000 Z= 0.0013 Tot= 0.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0978 YY= -30.8908 ZZ= -29.3177 XY= -0.0014 XZ= -0.0010 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6710 YY= -3.1220 ZZ= -1.5489 XY= -0.0014 XZ= -0.0010 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4907 YYY= 0.0056 ZZZ= 0.0001 XYY= -6.8245 XXY= -0.0041 XXZ= 0.0018 XZZ= 3.9319 YZZ= -0.0006 YYZ= 0.0021 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3828 YYYY= -158.7251 ZZZZ= -33.6599 XXXY= 0.0081 XXXZ= -0.0088 YYYX= -0.0067 YYYZ= -0.0024 ZZZX= -0.0005 ZZZY= -0.0011 XXYY= -47.7139 XXZZ= -36.4922 YYZZ= -32.9690 XXYZ= -0.0048 YYXZ= -0.0025 ZZXY= 0.0000 N-N= 1.753526411417D+02 E-N=-9.757086830934D+02 KE= 2.646223420277D+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 8 -0.002201061 -0.012623682 -0.000012962 2 6 -0.019758559 0.017715281 0.000029816 3 1 0.010029304 -0.000526025 0.000000999 4 6 -0.019610949 -0.017684898 0.000000392 5 1 0.009910727 0.000468082 -0.000018060 6 8 -0.002188290 0.012664007 0.000018956 7 6 0.034834798 -0.000026232 -0.000068063 8 1 -0.005519530 -0.000043061 -0.005566783 9 1 -0.005496440 0.000056528 0.005615705 ------------------------------------------------------------------- Cartesian Forces: Max 0.034834798 RMS 0.010999876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020403458 RMS 0.006510359 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 --- 0.01061 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10078 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33968 0.33976 0.35158 Eigenvalues --- 0.36240 0.37431 0.37451 0.42875 0.44646 Eigenvalues --- 0.53531 RFO step: Lambda=-5.40640731D-03 EMin= 1.06134873D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02511707 RMS(Int)= 0.00067998 Iteration 2 RMS(Cart)= 0.00064162 RMS(Int)= 0.00023282 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 -0.01021 0.00000 -0.02243 -0.02249 2.62854 R2 2.75665 -0.01470 0.00000 -0.03882 -0.03868 2.71796 R3 2.01872 0.00726 0.00000 0.01911 0.01911 2.03783 R4 2.54259 -0.02040 0.00000 -0.03626 -0.03644 2.50615 R5 2.65117 -0.01023 0.00000 -0.02246 -0.02253 2.62864 R6 2.01901 0.00714 0.00000 0.01881 0.01881 2.03782 R7 2.75667 -0.01470 0.00000 -0.03884 -0.03869 2.71797 R8 2.07371 -0.00183 0.00000 -0.00531 -0.00531 2.06841 R9 2.07383 -0.00188 0.00000 -0.00545 -0.00545 2.06838 A1 1.85490 -0.00461 0.00000 -0.02119 -0.02095 1.83395 A2 2.38557 -0.00817 0.00000 -0.04595 -0.04589 2.33969 A3 1.96704 0.00584 0.00000 0.03872 0.03878 2.00582 A4 1.93057 0.00233 0.00000 0.00724 0.00711 1.93768 A5 1.93061 0.00234 0.00000 0.00727 0.00715 1.93776 A6 1.96752 0.00578 0.00000 0.03838 0.03845 2.00596 A7 2.38505 -0.00812 0.00000 -0.04566 -0.04559 2.33946 A8 1.85486 -0.00460 0.00000 -0.02115 -0.02091 1.83395 A9 1.85383 0.00453 0.00000 0.02783 0.02760 1.88144 A10 1.89189 0.00106 0.00000 0.01421 0.01365 1.90554 A11 1.89254 0.00098 0.00000 0.01359 0.01302 1.90556 A12 1.89256 0.00099 0.00000 0.01360 0.01304 1.90560 A13 1.89176 0.00108 0.00000 0.01436 0.01380 1.90556 A14 2.03332 -0.00755 0.00000 -0.07477 -0.07474 1.95857 D1 0.00048 -0.00002 0.00000 -0.00045 -0.00045 0.00003 D2 -3.14068 -0.00002 0.00000 -0.00052 -0.00051 -3.14119 D3 -0.00054 0.00001 0.00000 0.00016 0.00015 -0.00038 D4 2.03012 0.00401 0.00000 0.03725 0.03759 2.06771 D5 -2.03058 -0.00406 0.00000 -0.03753 -0.03786 -2.06844 D6 -3.14155 0.00000 0.00000 -0.00007 -0.00006 3.14158 D7 -0.00054 0.00000 0.00000 0.00005 0.00006 -0.00049 D8 -0.00023 0.00002 0.00000 0.00058 0.00058 0.00035 D9 3.14078 0.00002 0.00000 0.00070 0.00070 3.14147 D10 3.14127 0.00000 0.00000 0.00002 0.00004 3.14131 D11 -0.00012 -0.00002 0.00000 -0.00045 -0.00045 -0.00058 D12 0.00041 0.00001 0.00000 0.00017 0.00017 0.00058 D13 -2.02979 -0.00405 0.00000 -0.03735 -0.03768 -2.06747 D14 2.03097 0.00401 0.00000 0.03732 0.03766 2.06863 Item Value Threshold Converged? Maximum Force 0.020403 0.000450 NO RMS Force 0.006510 0.000300 NO Maximum Displacement 0.069948 0.001800 NO RMS Displacement 0.025468 0.001200 NO Predicted change in Energy=-2.784361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.312265 1.162161 -0.000137 2 6 0 0.985767 -0.663320 0.000236 3 1 0 1.760645 -1.413291 0.000379 4 6 0 0.986001 0.662879 -0.000031 5 1 0 1.761307 1.412399 0.000187 6 8 0 -0.312767 -1.162058 -0.000129 7 6 0 -1.159966 0.000238 0.000133 8 1 0 -1.770026 0.000415 0.908909 9 1 0 -1.770580 0.000366 -0.908256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.239926 0.000000 3 H 3.306041 1.078375 0.000000 4 C 1.390963 1.326199 2.215977 0.000000 5 H 2.088617 2.215868 2.825690 1.078369 0.000000 6 O 2.324219 1.391018 2.088578 2.239909 3.305997 7 C 1.438285 2.245992 3.244693 2.245945 3.244694 8 H 2.073906 2.976681 3.910196 2.976695 3.910216 9 H 2.073916 2.977127 3.910703 2.977001 3.910669 6 7 8 9 6 O 0.000000 7 C 1.438290 0.000000 8 H 2.073957 1.094553 0.000000 9 H 2.073920 1.094541 1.817166 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 8 0 0.308747 -1.162073 -0.000167 2 6 0 -0.989881 0.662983 0.000206 3 1 0 -1.765004 1.412701 0.000350 4 6 0 -0.989682 -0.663215 -0.000061 5 1 0 -1.764743 -1.412989 0.000158 6 8 0 0.308490 1.162146 -0.000158 7 6 0 1.156069 0.000126 0.000104 8 1 0 1.766129 0.000148 0.908880 9 1 0 1.766683 0.000197 -0.908286 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930811 8.5019804 4.4746414 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 177.0009958088 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= 2.17D-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 0.000009 -0.000019 -0.000156 Ang= 0.02 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=7023057. 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) = -267.109880599 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 8 -0.000685455 -0.005523938 -0.000015587 2 6 -0.002516788 -0.006116282 -0.000022873 3 1 0.002032184 0.002199818 -0.000000591 4 6 -0.002459768 0.006097146 0.000033173 5 1 0.002023411 -0.002184475 -0.000004949 6 8 -0.000676432 0.005537157 0.000012117 7 6 0.008757656 -0.000006946 -0.000006829 8 1 -0.003237479 -0.000001257 0.000238675 9 1 -0.003237329 -0.000001221 -0.000233136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757656 RMS 0.003130950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633470 RMS 0.001556886 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.25D-03 DEPred=-2.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9301D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08610 0.11608 0.11962 0.14019 0.16000 Eigenvalues --- 0.22521 0.24559 0.33154 0.33972 0.34721 Eigenvalues --- 0.36260 0.37441 0.38011 0.42855 0.44595 Eigenvalues --- 0.56975 RFO step: Lambda=-3.91641912D-04 EMin= 1.05630088D-02 Quartic linear search produced a step of 0.22512. Iteration 1 RMS(Cart)= 0.01305601 RMS(Int)= 0.00016176 Iteration 2 RMS(Cart)= 0.00014507 RMS(Int)= 0.00006666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62854 -0.00140 -0.00506 0.00015 -0.00493 2.62361 R2 2.71796 -0.00294 -0.00871 -0.00432 -0.01299 2.70497 R3 2.03783 -0.00007 0.00430 -0.00332 0.00098 2.03882 R4 2.50615 0.00120 -0.00820 0.00914 0.00089 2.50704 R5 2.62864 -0.00141 -0.00507 0.00011 -0.00498 2.62366 R6 2.03782 -0.00006 0.00424 -0.00325 0.00098 2.03881 R7 2.71797 -0.00295 -0.00871 -0.00437 -0.01304 2.70494 R8 2.06841 0.00200 -0.00119 0.00807 0.00688 2.07529 R9 2.06838 0.00200 -0.00123 0.00809 0.00686 2.07524 A1 1.83395 0.00142 -0.00472 0.00916 0.00452 1.83847 A2 2.33969 -0.00247 -0.01033 -0.01323 -0.02354 2.31614 A3 2.00582 0.00363 0.00873 0.01881 0.02755 2.03337 A4 1.93768 -0.00117 0.00160 -0.00558 -0.00401 1.93367 A5 1.93776 -0.00118 0.00161 -0.00566 -0.00408 1.93368 A6 2.00596 0.00362 0.00866 0.01877 0.02744 2.03340 A7 2.33946 -0.00244 -0.01026 -0.01311 -0.02336 2.31611 A8 1.83395 0.00142 -0.00471 0.00915 0.00451 1.83846 A9 1.88144 -0.00050 0.00621 -0.00707 -0.00093 1.88051 A10 1.90554 0.00078 0.00307 0.00583 0.00875 1.91429 A11 1.90556 0.00078 0.00293 0.00596 0.00873 1.91430 A12 1.90560 0.00078 0.00294 0.00592 0.00870 1.91430 A13 1.90556 0.00077 0.00311 0.00578 0.00873 1.91429 A14 1.95857 -0.00254 -0.01683 -0.01616 -0.03296 1.92561 D1 0.00003 0.00001 -0.00010 0.00068 0.00058 0.00061 D2 -3.14119 0.00000 -0.00012 0.00018 0.00005 -3.14114 D3 -0.00038 0.00000 0.00003 -0.00030 -0.00027 -0.00065 D4 2.06771 0.00107 0.00846 0.00597 0.01454 2.08224 D5 -2.06844 -0.00108 -0.00852 -0.00647 -0.01510 -2.08353 D6 3.14158 -0.00001 -0.00001 -0.00030 -0.00031 3.14127 D7 -0.00049 0.00001 0.00001 0.00035 0.00035 -0.00013 D8 0.00035 -0.00001 0.00013 -0.00082 -0.00069 -0.00034 D9 3.14147 0.00000 0.00016 -0.00018 -0.00003 3.14144 D10 3.14131 0.00000 0.00001 0.00018 0.00018 3.14149 D11 -0.00058 0.00001 -0.00010 0.00059 0.00049 -0.00009 D12 0.00058 0.00000 0.00004 -0.00015 -0.00012 0.00046 D13 -2.06747 -0.00108 -0.00848 -0.00637 -0.01496 -2.08243 D14 2.06863 0.00107 0.00848 0.00613 0.01472 2.08335 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.033655 0.001800 NO RMS Displacement 0.013068 0.001200 NO Predicted change in Energy=-3.252019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313394 1.156205 -0.000359 2 6 0 0.984143 -0.663569 0.000133 3 1 0 1.776810 -1.395481 0.000186 4 6 0 0.984437 0.663098 0.000160 5 1 0 1.777452 1.394626 0.000348 6 8 0 -0.313939 -1.156101 0.000034 7 6 0 -1.157596 0.000240 0.000118 8 1 0 -1.784605 0.000544 0.901721 9 1 0 -1.785193 0.000226 -0.901050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.234990 0.000000 3 H 3.298493 1.078895 0.000000 4 C 1.388352 1.326667 2.205811 0.000000 5 H 2.104396 2.205789 2.790107 1.078891 0.000000 6 O 2.312306 1.388382 2.104408 2.235009 3.298503 7 C 1.431409 2.242251 3.249427 2.242251 3.249434 8 H 2.076960 2.986616 3.930055 2.986534 3.929910 9 H 2.076950 2.986968 3.930406 2.987044 3.930560 6 7 8 9 6 O 0.000000 7 C 1.431391 0.000000 8 H 2.076952 1.098194 0.000000 9 H 2.076929 1.098172 1.802772 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 8 0 0.309139 -1.156175 -0.000387 2 6 0 -0.988672 0.663404 0.000105 3 1 0 -1.781448 1.395197 0.000158 4 6 0 -0.988766 -0.663264 0.000132 5 1 0 -1.781671 -1.394910 0.000320 6 8 0 0.309336 1.156130 0.000006 7 6 0 1.153167 -0.000083 0.000090 8 1 0 1.780176 -0.000293 0.901693 9 1 0 1.780764 0.000024 -0.901078 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813673 8.5830184 4.4918931 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 177.3275653110 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= 2.19D-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 -0.000033 -0.000009 0.000094 Ang= -0.01 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=7023057. 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) = -267.110211040 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 8 0.000056602 -0.000031277 0.000014282 2 6 -0.000329396 -0.002677621 0.000019442 3 1 -0.000233143 0.000455235 0.000006531 4 6 -0.000318344 0.002663613 -0.000017407 5 1 -0.000231934 -0.000450581 -0.000006597 6 8 0.000076366 0.000036144 -0.000017762 7 6 0.001498968 0.000002045 0.000001359 8 1 -0.000258637 -0.000001855 0.000488471 9 1 -0.000260482 0.000004297 -0.000488318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677621 RMS 0.000813408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993483 RMS 0.000435122 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 8.2915D-01 2.2133D-01 Trust test= 1.02D+00 RLast= 7.38D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08700 0.11652 0.12009 0.13530 0.16000 Eigenvalues --- 0.22526 0.25241 0.32202 0.33972 0.34736 Eigenvalues --- 0.36250 0.37441 0.38098 0.42835 0.44220 Eigenvalues --- 0.58470 RFO step: Lambda=-1.68068853D-05 EMin= 1.05537441D-02 Quartic linear search produced a step of 0.04791. Iteration 1 RMS(Cart)= 0.00115082 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 -0.00059 -0.00024 -0.00132 -0.00155 2.62205 R2 2.70497 -0.00014 -0.00062 -0.00060 -0.00122 2.70375 R3 2.03882 -0.00048 0.00005 -0.00122 -0.00117 2.03765 R4 2.50704 0.00199 0.00004 0.00362 0.00366 2.51070 R5 2.62366 -0.00061 -0.00024 -0.00135 -0.00159 2.62207 R6 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R7 2.70494 -0.00013 -0.00062 -0.00057 -0.00120 2.70374 R8 2.07529 0.00055 0.00033 0.00147 0.00180 2.07708 R9 2.07524 0.00055 0.00033 0.00147 0.00180 2.07704 A1 1.83847 -0.00030 0.00022 -0.00185 -0.00164 1.83683 A2 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31406 A3 2.03337 0.00023 0.00132 0.00069 0.00201 2.03538 A4 1.93367 -0.00010 -0.00019 0.00027 0.00008 1.93374 A5 1.93368 -0.00010 -0.00020 0.00029 0.00009 1.93377 A6 2.03340 0.00023 0.00131 0.00066 0.00198 2.03538 A7 2.31611 -0.00013 -0.00112 -0.00095 -0.00207 2.31404 A8 1.83846 -0.00030 0.00022 -0.00183 -0.00162 1.83684 A9 1.88051 0.00081 -0.00004 0.00313 0.00308 1.88359 A10 1.91429 -0.00021 0.00042 -0.00087 -0.00045 1.91384 A11 1.91430 -0.00022 0.00042 -0.00093 -0.00052 1.91378 A12 1.91430 -0.00022 0.00042 -0.00092 -0.00050 1.91380 A13 1.91429 -0.00021 0.00042 -0.00085 -0.00043 1.91386 A14 1.92561 0.00008 -0.00158 0.00049 -0.00109 1.92452 D1 0.00061 -0.00001 0.00003 -0.00050 -0.00048 0.00014 D2 -3.14114 0.00000 0.00000 -0.00020 -0.00020 -3.14133 D3 -0.00065 0.00000 -0.00001 0.00013 0.00011 -0.00053 D4 2.08224 0.00009 0.00070 0.00038 0.00107 2.08332 D5 -2.08353 -0.00009 -0.00072 -0.00017 -0.00089 -2.08443 D6 3.14127 0.00001 -0.00001 0.00031 0.00029 3.14156 D7 -0.00013 0.00000 0.00002 -0.00007 -0.00005 -0.00018 D8 -0.00034 0.00001 -0.00003 0.00071 0.00067 0.00033 D9 3.14144 0.00001 0.00000 0.00033 0.00033 -3.14141 D10 3.14149 -0.00001 0.00001 -0.00026 -0.00025 3.14124 D11 -0.00009 -0.00001 0.00002 -0.00059 -0.00057 -0.00065 D12 0.00046 0.00000 -0.00001 0.00027 0.00026 0.00072 D13 -2.08243 -0.00009 -0.00072 -0.00001 -0.00073 -2.08316 D14 2.08335 0.00009 0.00071 0.00051 0.00121 2.08456 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-9.104968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313765 1.156988 -0.000188 2 6 0 0.982964 -0.664546 0.000269 3 1 0 1.776700 -1.394381 0.000458 4 6 0 0.983254 0.664058 0.000039 5 1 0 1.777327 1.393528 0.000119 6 8 0 -0.314292 -1.156884 -0.000220 7 6 0 -1.155798 0.000240 0.000109 8 1 0 -1.783807 0.000343 0.902176 9 1 0 -1.784468 0.000443 -0.901472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.235954 0.000000 3 H 3.298414 1.078276 0.000000 4 C 1.387530 1.328604 2.206067 0.000000 5 H 2.104429 2.206055 2.787909 1.078275 0.000000 6 O 2.313872 1.387540 2.104437 2.235946 3.298404 7 C 1.430764 2.239697 3.247232 2.239688 3.247226 8 H 2.076803 2.985051 3.928812 2.985129 3.928912 9 H 2.076746 2.985637 3.929496 2.985531 3.929369 6 7 8 9 6 O 0.000000 7 C 1.430758 0.000000 8 H 2.076768 1.099145 0.000000 9 H 2.076795 1.099124 1.803648 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 8 0 0.309418 -1.156930 -0.000202 2 6 0 -0.987766 0.664280 0.000256 3 1 0 -1.781686 1.393917 0.000444 4 6 0 -0.987725 -0.664324 0.000025 5 1 0 -1.781615 -1.393992 0.000105 6 8 0 0.309366 1.156942 -0.000234 7 6 0 1.151162 0.000029 0.000095 8 1 0 1.779170 0.000083 0.902163 9 1 0 1.779832 -0.000017 -0.901486 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975190 8.5707611 4.4927826 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 177.3465090744 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= 2.20D-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 0.000040 -0.000004 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110218584 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 8 0.000178244 -0.000162460 -0.000013516 2 6 0.000094504 -0.000017583 -0.000022864 3 1 0.000018549 0.000048738 -0.000001713 4 6 0.000103631 0.000018213 0.000024751 5 1 0.000018671 -0.000047661 0.000002115 6 8 0.000180149 0.000160157 0.000008897 7 6 -0.000693985 0.000002809 0.000000492 8 1 0.000050274 0.000004994 0.000032527 9 1 0.000049963 -0.000007206 -0.000030689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693985 RMS 0.000153001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366619 RMS 0.000102432 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= -7.54D-06 DEPred=-9.10D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-03 DXNew= 8.2915D-01 2.4974D-02 Trust test= 8.29D-01 RLast= 8.32D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02039 0.02355 0.02606 0.07264 Eigenvalues --- 0.09034 0.11676 0.12033 0.12638 0.16000 Eigenvalues --- 0.22527 0.28194 0.33684 0.33972 0.35201 Eigenvalues --- 0.36255 0.37441 0.37642 0.42837 0.45213 Eigenvalues --- 0.57551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.88705195D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85463 0.14537 Iteration 1 RMS(Cart)= 0.00038278 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62205 0.00007 0.00023 -0.00017 0.00006 2.62211 R2 2.70375 0.00013 0.00018 0.00016 0.00034 2.70409 R3 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R4 2.51070 -0.00014 -0.00053 0.00037 -0.00016 2.51053 R5 2.62207 0.00007 0.00023 -0.00018 0.00005 2.62213 R6 2.03764 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R7 2.70374 0.00013 0.00017 0.00016 0.00034 2.70408 R8 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07709 R9 2.07704 0.00000 -0.00026 0.00027 0.00000 2.07705 A1 1.83683 0.00024 0.00024 0.00058 0.00081 1.83765 A2 2.31406 -0.00002 0.00030 -0.00041 -0.00011 2.31395 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 1.93374 -0.00006 -0.00001 -0.00022 -0.00023 1.93352 A5 1.93377 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A6 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 2.31404 -0.00002 0.00030 -0.00040 -0.00010 2.31394 A8 1.83684 0.00024 0.00024 0.00057 0.00081 1.83765 A9 1.88359 -0.00037 -0.00045 -0.00070 -0.00115 1.88244 A10 1.91384 0.00007 0.00007 -0.00003 0.00004 1.91387 A11 1.91378 0.00008 0.00008 0.00005 0.00012 1.91390 A12 1.91380 0.00008 0.00007 0.00004 0.00011 1.91390 A13 1.91386 0.00007 0.00006 -0.00004 0.00002 1.91388 A14 1.92452 0.00005 0.00016 0.00065 0.00081 1.92533 D1 0.00014 0.00001 0.00007 0.00035 0.00042 0.00056 D2 -3.14133 0.00000 0.00003 0.00012 0.00015 -3.14118 D3 -0.00053 0.00000 -0.00002 -0.00019 -0.00021 -0.00074 D4 2.08332 -0.00008 -0.00016 -0.00058 -0.00073 2.08258 D5 -2.08443 0.00008 0.00013 0.00024 0.00037 -2.08405 D6 3.14156 0.00000 -0.00004 -0.00013 -0.00018 3.14138 D7 -0.00018 0.00000 0.00001 0.00014 0.00015 -0.00003 D8 0.00033 -0.00001 -0.00010 -0.00039 -0.00049 -0.00015 D9 -3.14141 0.00000 -0.00005 -0.00011 -0.00016 -3.14157 D10 3.14124 0.00000 0.00004 0.00004 0.00008 3.14132 D11 -0.00065 0.00001 0.00008 0.00025 0.00033 -0.00032 D12 0.00072 0.00000 -0.00004 -0.00002 -0.00006 0.00066 D13 -2.08316 0.00008 0.00011 0.00040 0.00051 -2.08265 D14 2.08456 -0.00008 -0.00018 -0.00041 -0.00058 2.08398 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-6.407569D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4308 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3286 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(4,1,7) 105.2428 -DE/DX = 0.0002 ! ! A2 A(3,2,4) 132.5858 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.6188 -DE/DX = 0.0001 ! ! A4 A(4,2,6) 110.7954 -DE/DX = -0.0001 ! ! A5 A(1,4,2) 110.7967 -DE/DX = -0.0001 ! ! A6 A(1,4,5) 116.6189 -DE/DX = 0.0001 ! ! A7 A(2,4,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(2,6,7) 105.2433 -DE/DX = 0.0002 ! ! A9 A(1,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(1,7,8) 109.6547 -DE/DX = 0.0001 ! ! A11 A(1,7,9) 109.6514 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6524 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6559 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2669 -DE/DX = 0.0001 ! ! D1 D(7,1,4,2) 0.0078 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -179.985 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0306 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 119.3653 -DE/DX = -0.0001 ! ! D5 D(4,1,7,9) -119.4289 -DE/DX = 0.0001 ! ! D6 D(3,2,4,1) 179.9982 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.0105 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 0.0192 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) -179.9895 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) 179.9798 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0375 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0413 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -119.3561 -DE/DX = 0.0001 ! ! D14 D(2,6,7,9) 119.4368 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313765 1.156988 -0.000188 2 6 0 0.982964 -0.664546 0.000269 3 1 0 1.776700 -1.394381 0.000458 4 6 0 0.983254 0.664058 0.000039 5 1 0 1.777327 1.393528 0.000119 6 8 0 -0.314292 -1.156884 -0.000220 7 6 0 -1.155798 0.000240 0.000109 8 1 0 -1.783807 0.000343 0.902176 9 1 0 -1.784468 0.000443 -0.901472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.235954 0.000000 3 H 3.298414 1.078276 0.000000 4 C 1.387530 1.328604 2.206067 0.000000 5 H 2.104429 2.206055 2.787909 1.078275 0.000000 6 O 2.313872 1.387540 2.104437 2.235946 3.298404 7 C 1.430764 2.239697 3.247232 2.239688 3.247226 8 H 2.076803 2.985051 3.928812 2.985129 3.928912 9 H 2.076746 2.985637 3.929496 2.985531 3.929369 6 7 8 9 6 O 0.000000 7 C 1.430758 0.000000 8 H 2.076768 1.099145 0.000000 9 H 2.076795 1.099124 1.803648 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 8 0 0.309418 -1.156930 -0.000202 2 6 0 -0.987766 0.664280 0.000256 3 1 0 -1.781686 1.393917 0.000444 4 6 0 -0.987725 -0.664324 0.000025 5 1 0 -1.781615 -1.393992 0.000105 6 8 0 0.309366 1.156942 -0.000234 7 6 0 1.151162 0.000029 0.000095 8 1 0 1.779170 0.000083 0.902163 9 1 0 1.779832 -0.000017 -0.901486 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975190 8.5707611 4.4927826 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165643 -0.044222 0.002725 0.249934 -0.034933 -0.040069 2 C -0.044222 4.815484 0.372818 0.635540 -0.041710 0.249930 3 H 0.002725 0.372818 0.529373 -0.041708 0.000813 -0.034932 4 C 0.249934 0.635540 -0.041708 4.815477 0.372818 -0.044222 5 H -0.034933 -0.041710 0.000813 0.372818 0.529376 0.002725 6 O -0.040069 0.249930 -0.034932 -0.044222 0.002725 8.165642 7 C 0.263300 -0.059905 0.006326 -0.059905 0.006326 0.263306 8 H -0.042516 0.005252 -0.000162 0.005261 -0.000162 -0.042513 9 H -0.042467 0.005256 -0.000162 0.005246 -0.000163 -0.042469 7 8 9 1 O 0.263300 -0.042516 -0.042467 2 C -0.059905 0.005252 0.005256 3 H 0.006326 -0.000162 -0.000162 4 C -0.059905 0.005261 0.005246 5 H 0.006326 -0.000162 -0.000163 6 O 0.263306 -0.042513 -0.042469 7 C 4.648229 0.362004 0.362044 8 H 0.362004 0.639004 -0.072934 9 H 0.362044 -0.072934 0.638831 Mulliken charges: 1 1 O -0.477395 2 C 0.061558 3 H 0.164911 4 C 0.061560 5 H 0.164909 6 O -0.477397 7 C 0.208273 8 H 0.146766 9 H 0.146817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477395 2 C 0.226468 4 C 0.226468 6 O -0.477397 7 C 0.501856 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0001 XZ= -0.0008 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0001 XZ= -0.0008 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0004 ZZZ= -0.0025 XYY= -6.3306 XXY= 0.0004 XXZ= -0.0006 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9851 ZZZZ= -33.6552 XXXY= -0.0007 XXXZ= -0.0021 YYYX= 0.0003 YYYZ= -0.0019 ZZZX= 0.0059 ZZZY= -0.0029 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0004 YYXZ= 0.0010 ZZXY= -0.0001 N-N= 1.773465090744D+02 E-N=-9.797046500191D+02 KE= 2.647843072731D+02 1\1\GINC-CX1-140-1-4\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\19-Oct-20 17\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine\\Title Card Required\\0,1\O,-0.3137653423,1.1569881877,-0.00018782 97\C,0.9829635848,-0.6645458522,0.0002694121\H,1.7767004836,-1.3943814 735,0.0004576765\C,0.9832544919,0.6640581222,0.0000387429\H,1.77732744 76,1.3935275865,0.000119036\O,-0.3142918687,-1.1568836375,-0.000219899 3\C,-1.1557981583,0.0002397047,0.000109284\H,-1.7838065309,0.000342925 2,0.9021764647\H,-1.7844681077,0.0004434368,-0.9014718873\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-267.1102186\RMSD=1.793e-09\RMSF=1.530e-04\ Dipole=0.2301176,-0.0000488,0.0003057\Quadrupole=3.4956694,-2.2963034, -1.1993661,-0.0013577,0.0005596,-0.0004479\PG=C01 [X(C3H4O2)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 12:57:04 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. O,0,-0.3137653423,1.1569881877,-0.0001878297 C,0,0.9829635848,-0.6645458522,0.0002694121 H,0,1.7767004836,-1.3943814735,0.0004576765 C,0,0.9832544919,0.6640581222,0.0000387429 H,0,1.7773274476,1.3935275865,0.000119036 O,0,-0.3142918687,-1.1568836375,-0.0002198993 C,0,-1.1557981583,0.0002397047,0.000109284 H,0,-1.7838065309,0.0003429252,0.9021764647 H,0,-1.7844681077,0.0004434368,-0.9014718873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3875 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4308 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3286 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0783 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 105.2428 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 132.5858 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 116.6188 calculate D2E/DX2 analytically ! ! A4 A(4,2,6) 110.7954 calculate D2E/DX2 analytically ! ! A5 A(1,4,2) 110.7967 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 116.6189 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 132.5845 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 105.2433 calculate D2E/DX2 analytically ! ! A9 A(1,7,6) 107.9218 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 109.6547 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 109.6514 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6524 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6559 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2669 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 0.0078 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) -179.985 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,6) -0.0306 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,8) 119.3653 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,9) -119.4289 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,1) 179.9982 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,5) -0.0105 calculate D2E/DX2 analytically ! ! D8 D(6,2,4,1) 0.0192 calculate D2E/DX2 analytically ! ! D9 D(6,2,4,5) -179.9895 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,7) 179.9798 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,7) -0.0375 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,1) 0.0413 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,8) -119.3561 calculate D2E/DX2 analytically ! ! D14 D(2,6,7,9) 119.4368 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 8 0 -0.313765 1.156988 -0.000188 2 6 0 0.982964 -0.664546 0.000269 3 1 0 1.776700 -1.394381 0.000458 4 6 0 0.983254 0.664058 0.000039 5 1 0 1.777327 1.393528 0.000119 6 8 0 -0.314292 -1.156884 -0.000220 7 6 0 -1.155798 0.000240 0.000109 8 1 0 -1.783807 0.000343 0.902176 9 1 0 -1.784468 0.000443 -0.901472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.235954 0.000000 3 H 3.298414 1.078276 0.000000 4 C 1.387530 1.328604 2.206067 0.000000 5 H 2.104429 2.206055 2.787909 1.078275 0.000000 6 O 2.313872 1.387540 2.104437 2.235946 3.298404 7 C 1.430764 2.239697 3.247232 2.239688 3.247226 8 H 2.076803 2.985051 3.928812 2.985129 3.928912 9 H 2.076746 2.985637 3.929496 2.985531 3.929369 6 7 8 9 6 O 0.000000 7 C 1.430758 0.000000 8 H 2.076768 1.099145 0.000000 9 H 2.076795 1.099124 1.803648 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 8 0 0.309418 -1.156930 -0.000202 2 6 0 -0.987766 0.664280 0.000256 3 1 0 -1.781686 1.393917 0.000444 4 6 0 -0.987725 -0.664324 0.000025 5 1 0 -1.781615 -1.393992 0.000105 6 8 0 0.309366 1.156942 -0.000234 7 6 0 1.151162 0.000029 0.000095 8 1 0 1.779170 0.000083 0.902163 9 1 0 1.779832 -0.000017 -0.901486 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975190 8.5707611 4.4927826 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 177.3465090744 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= 2.20D-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=7023057. 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) = -267.110218584 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 22 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.74D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.06D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165643 -0.044222 0.002725 0.249934 -0.034933 -0.040069 2 C -0.044222 4.815484 0.372818 0.635540 -0.041710 0.249930 3 H 0.002725 0.372818 0.529373 -0.041708 0.000813 -0.034932 4 C 0.249934 0.635540 -0.041708 4.815477 0.372818 -0.044222 5 H -0.034933 -0.041710 0.000813 0.372818 0.529376 0.002725 6 O -0.040069 0.249930 -0.034932 -0.044222 0.002725 8.165642 7 C 0.263300 -0.059905 0.006326 -0.059905 0.006326 0.263306 8 H -0.042516 0.005252 -0.000162 0.005261 -0.000162 -0.042513 9 H -0.042467 0.005256 -0.000162 0.005246 -0.000163 -0.042469 7 8 9 1 O 0.263300 -0.042516 -0.042467 2 C -0.059905 0.005252 0.005256 3 H 0.006326 -0.000162 -0.000162 4 C -0.059905 0.005261 0.005246 5 H 0.006326 -0.000162 -0.000163 6 O 0.263306 -0.042513 -0.042469 7 C 4.648229 0.362004 0.362044 8 H 0.362004 0.639004 -0.072934 9 H 0.362044 -0.072934 0.638831 Mulliken charges: 1 1 O -0.477395 2 C 0.061558 3 H 0.164911 4 C 0.061560 5 H 0.164909 6 O -0.477397 7 C 0.208273 8 H 0.146766 9 H 0.146817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477395 2 C 0.226468 4 C 0.226468 6 O -0.477397 7 C 0.501856 APT charges: 1 1 O -0.631732 2 C 0.240967 3 H 0.082682 4 C 0.240986 5 H 0.082677 6 O -0.631732 7 C 0.778160 8 H -0.081060 9 H -0.080948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631732 2 C 0.323649 4 C 0.323663 6 O -0.631732 7 C 0.616153 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0001 XZ= -0.0008 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0001 XZ= -0.0008 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0004 ZZZ= -0.0025 XYY= -6.3306 XXY= 0.0004 XXZ= -0.0006 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9851 ZZZZ= -33.6552 XXXY= -0.0007 XXXZ= -0.0021 YYYX= 0.0003 YYYZ= -0.0019 ZZZX= 0.0059 ZZZY= -0.0029 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0004 YYXZ= 0.0010 ZZXY= -0.0001 N-N= 1.773465090744D+02 E-N=-9.797046501409D+02 KE= 2.647843073443D+02 Exact polarizability: 40.348 0.000 37.587 -0.001 0.003 21.920 Approx polarizability: 51.772 -0.001 68.670 -0.002 0.007 30.047 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 --- -110.4691 -15.3767 -1.4589 0.0009 0.0014 0.0016 Low frequencies --- 10.4103 514.6139 712.6046 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548463 3.9426032 24.0054128 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 -- -110.4554 514.6139 712.6046 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.02 2 6 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 1 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 -0.70 4 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.09 5 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 6 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 7 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.40 0.00 -0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 9 1 -0.40 0.00 -0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 4 5 6 A A A Frequencies -- 726.1068 777.3079 888.3136 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2185 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 4 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 6 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 8 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 9 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.4994 1014.5078 1018.8765 Red. masses -- 3.3715 5.5100 5.6540 Frc consts -- 1.7683 3.3413 3.4582 IR Inten -- 105.1348 11.5156 8.7425 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.20 0.00 0.20 0.08 0.00 0.02 0.16 0.00 2 6 0.06 0.04 0.00 0.35 -0.04 0.00 0.24 -0.01 0.00 3 1 0.35 0.35 0.00 0.49 0.12 0.00 0.29 0.03 0.00 4 6 -0.06 0.04 0.00 -0.34 -0.04 0.00 0.24 0.01 0.00 5 1 -0.35 0.35 0.00 -0.49 0.12 0.00 0.30 -0.03 0.00 6 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 0.02 -0.16 0.00 7 6 0.00 0.31 0.00 0.00 -0.20 0.00 -0.49 0.00 0.00 8 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 -0.01 9 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 0.01 10 11 12 A A A Frequencies -- 1130.7474 1153.4010 1204.0794 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9314 10.8208 0.0001 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 2 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.36 -0.58 0.00 0.00 0.00 0.02 0.00 0.00 0.01 4 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.36 0.58 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 6 8 -0.09 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 0.07 0.00 0.01 -0.65 0.00 0.25 0.00 0.71 0.00 9 1 0.07 0.00 -0.01 0.65 0.00 0.25 0.00 -0.71 0.00 13 14 15 A A A Frequencies -- 1212.9371 1312.9076 1471.5158 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7041 2.1016 9.0086 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 2 6 -0.12 -0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 4 6 -0.12 0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 5 1 -0.51 0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 6 8 0.18 -0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 9 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 16 17 18 A A A Frequencies -- 1580.4845 1710.9971 3015.4275 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6754 33.6417 103.5410 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 7 6 0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 8 1 -0.57 0.00 0.42 0.03 0.00 0.01 0.38 0.00 0.60 9 1 -0.57 0.00 -0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 19 20 21 A A A Frequencies -- 3051.9154 3302.3248 3327.8375 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5836 1.6364 1.4177 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 4 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 5 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83645 210.56954 401.69787 X -0.00007 1.00000 0.00008 Y 1.00000 0.00007 -0.00003 Z 0.00003 -0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57076 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98780 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.52 4391.02 4751.30 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438200D-19 -19.358328 -44.574198 Total V=0 0.141877D+13 12.151913 27.980813 Vib (Bot) 0.389009D-31 -31.410040 -72.324290 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100201 0.230720 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000178243 -0.000162461 -0.000013516 2 6 0.000094503 -0.000017580 -0.000022863 3 1 0.000018548 0.000048738 -0.000001712 4 6 0.000103631 0.000018208 0.000024750 5 1 0.000018671 -0.000047661 0.000002115 6 8 0.000180150 0.000160158 0.000008897 7 6 -0.000693982 0.000002809 0.000000493 8 1 0.000050273 0.000004994 0.000032528 9 1 0.000049962 -0.000007206 -0.000030691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693982 RMS 0.000153000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366619 RMS 0.000102432 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D12 D3 D13 D4 D5 1 0.36933 -0.36933 0.36920 -0.36918 -0.36914 D14 D11 D1 D10 D2 1 0.36913 -0.23244 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 46.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042967 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62205 0.00007 0.00000 -0.00002 -0.00002 2.62203 R2 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R5 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R6 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R7 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R8 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 R9 2.07704 0.00000 0.00000 -0.00012 -0.00012 2.07693 A1 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A2 2.31406 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 1.93374 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A5 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 2.31404 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A8 1.83684 0.00024 0.00000 0.00076 0.00076 1.83761 A9 1.88359 -0.00037 0.00000 -0.00116 -0.00116 1.88243 A10 1.91384 0.00007 0.00000 0.00001 0.00001 1.91384 A11 1.91378 0.00008 0.00000 0.00006 0.00006 1.91384 A12 1.91380 0.00008 0.00000 0.00005 0.00005 1.91384 A13 1.91386 0.00007 0.00000 -0.00001 -0.00001 1.91384 A14 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 D1 0.00014 0.00001 0.00000 0.00065 0.00065 0.00079 D2 -3.14133 0.00000 0.00000 0.00035 0.00035 -3.14098 D3 -0.00053 0.00000 0.00000 -0.00072 -0.00072 -0.00125 D4 2.08332 -0.00008 0.00000 -0.00134 -0.00134 2.08197 D5 -2.08443 0.00008 0.00000 -0.00005 -0.00005 -2.08447 D6 3.14156 0.00000 0.00000 -0.00018 -0.00018 3.14139 D7 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D8 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D9 -3.14141 0.00000 0.00000 0.00003 0.00003 -3.14138 D10 3.14124 0.00000 0.00000 -0.00026 -0.00026 3.14098 D11 -0.00065 0.00001 0.00000 -0.00013 -0.00013 -0.00079 D12 0.00072 0.00000 0.00000 0.00053 0.00053 0.00125 D13 -2.08316 0.00008 0.00000 0.00118 0.00118 -2.08197 D14 2.08456 -0.00008 0.00000 -0.00009 -0.00009 2.08447 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-6.613217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4308 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3286 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(4,1,7) 105.2428 -DE/DX = 0.0002 ! ! A2 A(3,2,4) 132.5858 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.6188 -DE/DX = 0.0001 ! ! A4 A(4,2,6) 110.7954 -DE/DX = -0.0001 ! ! A5 A(1,4,2) 110.7967 -DE/DX = -0.0001 ! ! A6 A(1,4,5) 116.6189 -DE/DX = 0.0001 ! ! A7 A(2,4,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(2,6,7) 105.2433 -DE/DX = 0.0002 ! ! A9 A(1,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(1,7,8) 109.6547 -DE/DX = 0.0001 ! ! A11 A(1,7,9) 109.6514 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6524 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6559 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2669 -DE/DX = 0.0001 ! ! D1 D(7,1,4,2) 0.0078 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -179.985 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0306 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 119.3653 -DE/DX = -0.0001 ! ! D5 D(4,1,7,9) -119.4289 -DE/DX = 0.0001 ! ! D6 D(3,2,4,1) 179.9982 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.0105 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 0.0192 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) -179.9895 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) 179.9798 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0375 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0413 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -119.3561 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 29.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 12:57:43 2017.