Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040136/Gau-41467.inp" -scrdir="/home/scan-user-1/run/10040136/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 41468. 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 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.431816.cx1/rwf --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -1.15152 0. 0.00014 H -1.77969 -0.00002 -0.90173 H -1.77906 0.00001 0.90247 C 0.98761 -0.6643 0.00005 H 1.78254 -1.39287 0.00012 C 0.98761 0.6643 0.00006 H 1.78254 1.39287 0.00013 O -0.30928 -1.15693 -0.00014 O -0.30929 1.15693 -0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 estimate D2E/DX2 ! ! R2 R(1,3) 1.0991 estimate D2E/DX2 ! ! R3 R(1,8) 1.431 estimate D2E/DX2 ! ! R4 R(1,9) 1.431 estimate D2E/DX2 ! ! R5 R(4,5) 1.0783 estimate D2E/DX2 ! ! R6 R(4,6) 1.3286 estimate D2E/DX2 ! ! R7 R(4,8) 1.3873 estimate D2E/DX2 ! ! R8 R(6,7) 1.0783 estimate D2E/DX2 ! ! R9 R(6,9) 1.3873 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3249 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.6459 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.6465 estimate D2E/DX2 ! ! A4 A(3,1,8) 109.6464 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.6461 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.8914 estimate D2E/DX2 ! ! A7 A(5,4,6) 132.5058 estimate D2E/DX2 ! ! A8 A(5,4,8) 116.6947 estimate D2E/DX2 ! ! A9 A(6,4,8) 110.7995 estimate D2E/DX2 ! ! A10 A(4,6,7) 132.506 estimate D2E/DX2 ! ! A11 A(4,6,9) 110.7994 estimate D2E/DX2 ! ! A12 A(7,6,9) 116.6946 estimate D2E/DX2 ! ! A13 A(1,8,4) 105.2548 estimate D2E/DX2 ! ! A14 A(1,9,6) 105.2549 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 119.3942 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -119.337 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 0.0285 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -119.395 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 119.3361 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -0.0296 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0003 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 179.9943 estimate D2E/DX2 ! ! D9 D(8,4,6,7) -179.996 estimate D2E/DX2 ! ! D10 D(8,4,6,9) -0.002 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 179.9863 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -0.0167 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 0.0199 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -179.9851 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 -1.151518 -0.000001 0.000141 2 1 0 -1.779685 -0.000020 -0.901727 3 1 0 -1.779055 0.000014 0.902469 4 6 0 0.987609 -0.664298 0.000054 5 1 0 1.782539 -1.392865 0.000117 6 6 0 0.987609 0.664300 0.000063 7 1 0 1.782536 1.392870 0.000132 8 8 0 -0.309282 -1.156929 -0.000144 9 8 0 -0.309285 1.156928 -0.000174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099072 0.000000 3 H 1.099090 1.804196 0.000000 4 C 2.239901 2.985363 2.984978 0.000000 5 H 3.247886 3.929730 3.929288 1.078297 0.000000 6 C 2.239902 2.985375 2.984969 1.328598 2.205412 7 H 3.247886 3.929747 3.929274 2.205414 2.785735 8 O 1.431029 2.076867 2.076887 1.387304 2.105085 9 O 1.431028 2.076873 2.076882 2.235799 3.298056 6 7 8 9 6 C 0.000000 7 H 1.078296 0.000000 8 O 2.235800 3.298057 0.000000 9 O 1.387305 2.105085 2.313857 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 1.151518 -0.000002 0.000141 2 1 0 1.779685 0.000015 -0.901727 3 1 0 1.779055 -0.000019 0.902469 4 6 0 -0.987607 0.664301 0.000054 5 1 0 -1.782535 1.392870 0.000117 6 6 0 -0.987611 -0.664297 0.000063 7 1 0 -1.782540 -1.392865 0.000132 8 8 0 0.309285 1.156928 -0.000144 9 8 0 0.309282 -1.156929 -0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8963209 8.5715982 4.4927865 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3455690795 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.116102812 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17699 -19.17698 -10.29388 -10.23453 -10.23362 Alpha occ. eigenvalues -- -1.10774 -1.01382 -0.77015 -0.64952 -0.61419 Alpha occ. eigenvalues -- -0.53799 -0.50137 -0.45071 -0.44300 -0.38872 Alpha occ. eigenvalues -- -0.35753 -0.35364 -0.34762 -0.19214 Alpha virt. eigenvalues -- 0.04113 0.11138 0.11856 0.12943 0.14318 Alpha virt. eigenvalues -- 0.16588 0.16699 0.18943 0.32639 0.39114 Alpha virt. eigenvalues -- 0.48229 0.51768 0.52525 0.54590 0.58280 Alpha virt. eigenvalues -- 0.60337 0.62237 0.66503 0.72558 0.79742 Alpha virt. eigenvalues -- 0.80232 0.81656 0.85069 0.88840 0.95088 Alpha virt. eigenvalues -- 0.99863 1.02776 1.05321 1.06317 1.12025 Alpha virt. eigenvalues -- 1.20924 1.32555 1.34032 1.35156 1.40618 Alpha virt. eigenvalues -- 1.50439 1.53583 1.68565 1.69724 1.82498 Alpha virt. eigenvalues -- 1.86546 1.87660 1.88506 1.91828 1.92538 Alpha virt. eigenvalues -- 1.94177 2.04473 2.05783 2.08076 2.08214 Alpha virt. eigenvalues -- 2.24527 2.38244 2.38652 2.43963 2.46394 Alpha virt. eigenvalues -- 2.47782 2.52776 2.53242 2.61959 2.69399 Alpha virt. eigenvalues -- 2.72721 2.74034 2.81627 2.81977 2.94377 Alpha virt. eigenvalues -- 2.99718 3.14709 3.23212 3.25878 3.39614 Alpha virt. eigenvalues -- 3.71784 3.94749 4.06215 4.25190 4.43804 Alpha virt. eigenvalues -- 4.60876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529947 0.371897 0.371863 -0.058699 0.006094 -0.058699 2 H 0.371897 0.669948 -0.074476 0.005090 -0.000169 0.005091 3 H 0.371863 -0.074476 0.670085 0.005096 -0.000169 0.005095 4 C -0.058699 0.005090 0.005096 4.754660 0.383984 0.635066 5 H 0.006094 -0.000169 -0.000169 0.383984 0.559574 -0.040514 6 C -0.058699 0.005091 0.005095 0.635066 -0.040514 4.754661 7 H 0.006094 -0.000169 -0.000169 -0.040514 0.000862 0.383984 8 O 0.263246 -0.042128 -0.042166 0.250315 -0.033701 -0.046125 9 O 0.263247 -0.042128 -0.042166 -0.046125 0.002760 0.250314 7 8 9 1 C 0.006094 0.263246 0.263247 2 H -0.000169 -0.042128 -0.042128 3 H -0.000169 -0.042166 -0.042166 4 C -0.040514 0.250315 -0.046125 5 H 0.000862 -0.033701 0.002760 6 C 0.383984 -0.046125 0.250314 7 H 0.559574 0.002760 -0.033701 8 O 0.002760 8.179432 -0.039694 9 O -0.033701 -0.039694 8.179433 Mulliken charges: 1 1 C 0.305011 2 H 0.107045 3 H 0.107007 4 C 0.111127 5 H 0.121280 6 C 0.111127 7 H 0.121280 8 O -0.491938 9 O -0.491939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.519064 4 C 0.232407 6 C 0.232406 8 O -0.491938 9 O -0.491939 Electronic spatial extent (au): = 298.0992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5736 Y= 0.0000 Z= 0.0006 Tot= 0.5736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1226 YY= -30.9423 ZZ= -29.4110 XY= 0.0000 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7027 YY= -3.1170 ZZ= -1.5857 XY= 0.0000 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6366 YYY= 0.0000 ZZZ= -0.0015 XYY= -6.3052 XXY= 0.0000 XXZ= -0.0008 XZZ= 3.4896 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7390 YYYY= -156.1642 ZZZZ= -33.6876 XXXY= 0.0001 XXXZ= -0.0049 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0006 ZZZY= -0.0004 XXYY= -47.2864 XXZZ= -36.7100 YYZZ= -32.2669 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.773455690795D+02 E-N=-9.797171700106D+02 KE= 2.647858790929D+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 -0.000496434 -0.000000297 0.000000130 2 1 -0.000249526 0.000000890 -0.000027284 3 1 -0.000248573 -0.000000673 0.000028674 4 6 0.000597629 -0.000470597 0.000003150 5 1 -0.000167643 0.000549304 0.000000535 6 6 0.000596119 0.000470658 -0.000001466 7 1 -0.000167484 -0.000549400 -0.000000273 8 8 0.000067702 0.000151902 -0.000002935 9 8 0.000068211 -0.000151787 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597629 RMS 0.000288204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547492 RMS 0.000239096 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01393 0.02273 0.02573 0.02826 0.07466 Eigenvalues --- 0.09954 0.11776 0.12120 0.16000 0.16000 Eigenvalues --- 0.22529 0.23435 0.33783 0.33785 0.36201 Eigenvalues --- 0.36201 0.38132 0.39606 0.45343 0.47262 Eigenvalues --- 0.57068 RFO step: Lambda=-8.08397019D-06 EMin= 1.39285193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00150922 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07695 0.00017 0.00000 0.00049 0.00049 2.07743 R2 2.07698 0.00017 0.00000 0.00049 0.00049 2.07747 R3 2.70425 0.00029 0.00000 0.00076 0.00076 2.70501 R4 2.70425 0.00029 0.00000 0.00076 0.00076 2.70501 R5 2.03769 -0.00049 0.00000 -0.00137 -0.00137 2.03632 R6 2.51069 -0.00023 0.00000 -0.00042 -0.00042 2.51026 R7 2.62162 0.00035 0.00000 0.00071 0.00071 2.62233 R8 2.03768 -0.00049 0.00000 -0.00137 -0.00137 2.03632 R9 2.62163 0.00035 0.00000 0.00071 0.00071 2.62234 A1 1.92553 -0.00020 0.00000 -0.00147 -0.00147 1.92406 A2 1.91368 0.00019 0.00000 0.00091 0.00091 1.91459 A3 1.91369 0.00018 0.00000 0.00089 0.00089 1.91459 A4 1.91369 0.00018 0.00000 0.00089 0.00089 1.91458 A5 1.91369 0.00018 0.00000 0.00090 0.00090 1.91459 A6 1.88306 -0.00055 0.00000 -0.00213 -0.00213 1.88093 A7 2.31266 -0.00026 0.00000 -0.00163 -0.00163 2.31103 A8 2.03671 0.00034 0.00000 0.00209 0.00209 2.03879 A9 1.93382 -0.00008 0.00000 -0.00046 -0.00046 1.93336 A10 2.31267 -0.00026 0.00000 -0.00163 -0.00163 2.31104 A11 1.93381 -0.00008 0.00000 -0.00046 -0.00046 1.93336 A12 2.03670 0.00034 0.00000 0.00209 0.00209 2.03879 A13 1.83704 0.00036 0.00000 0.00152 0.00152 1.83856 A14 1.83704 0.00036 0.00000 0.00152 0.00152 1.83856 D1 2.08382 0.00000 0.00000 0.00040 0.00040 2.08423 D2 -2.08282 0.00000 0.00000 -0.00028 -0.00027 -2.08310 D3 0.00050 0.00000 0.00000 0.00007 0.00007 0.00056 D4 -2.08384 0.00000 0.00000 -0.00038 -0.00038 -2.08422 D5 2.08281 0.00000 0.00000 0.00030 0.00030 2.08311 D6 -0.00052 0.00000 0.00000 -0.00003 -0.00003 -0.00055 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D9 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14149 D10 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00003 D11 3.14135 0.00000 0.00000 -0.00004 -0.00004 3.14131 D12 -0.00029 0.00000 0.00000 -0.00008 -0.00008 -0.00037 D13 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D14 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.003851 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-4.041997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152717 -0.000001 0.000135 2 1 0 -1.781723 0.000002 -0.901464 3 1 0 -1.781040 -0.000007 0.902231 4 6 0 0.988455 -0.664186 0.000070 5 1 0 1.784037 -1.390969 0.000156 6 6 0 0.988453 0.664188 0.000053 7 1 0 1.784033 1.390974 0.000127 8 8 0 -0.309013 -1.156358 -0.000190 9 8 0 -0.309016 1.156357 -0.000186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.099349 1.803695 0.000000 4 C 2.241820 2.987941 2.987496 0.000000 5 H 3.249510 3.932221 3.931703 1.077573 0.000000 6 C 2.241820 2.987934 2.987503 1.328374 2.203775 7 H 3.249509 3.932210 3.931713 2.203775 2.781943 8 O 1.431432 2.078061 2.078070 1.387680 2.106157 9 O 1.431431 2.078057 2.078073 2.235578 3.296929 6 7 8 9 6 C 0.000000 7 H 1.077573 0.000000 8 O 2.235577 3.296929 0.000000 9 O 1.387681 2.106157 2.312715 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 1.152881 0.000003 0.000145 2 1 0 1.781886 0.000000 -0.901453 3 1 0 1.781204 0.000009 0.902242 4 6 0 -0.988292 0.664185 0.000080 5 1 0 -1.783875 1.390966 0.000167 6 6 0 -0.988289 -0.664189 0.000064 7 1 0 -1.783867 -1.390976 0.000138 8 8 0 0.309175 1.156358 -0.000179 9 8 0 0.309181 -1.156357 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8819062 8.5799476 4.4913236 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3173000942 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116106093 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.000395320 -0.000000225 0.000000401 2 1 -0.000001093 -0.000000503 -0.000004402 3 1 -0.000000933 0.000000471 0.000005969 4 6 -0.000201510 -0.000083275 -0.000000806 5 1 0.000038005 0.000015196 -0.000000122 6 6 -0.000202080 0.000083569 0.000002638 7 1 0.000038111 -0.000015233 0.000000333 8 8 -0.000033245 -0.000110514 -0.000001123 9 8 -0.000032575 0.000110513 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395320 RMS 0.000102138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260519 RMS 0.000080753 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.28D-06 DEPred=-4.04D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 5.0454D-01 1.8012D-02 Trust test= 8.12D-01 RLast= 6.00D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01393 0.02273 0.02571 0.02825 0.07474 Eigenvalues --- 0.09664 0.11763 0.12109 0.14388 0.16000 Eigenvalues --- 0.22529 0.29260 0.33708 0.33784 0.36084 Eigenvalues --- 0.36201 0.38732 0.39601 0.45342 0.49954 Eigenvalues --- 0.58276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.01255416D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84169 0.15831 Iteration 1 RMS(Cart)= 0.00029616 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 0.00000 -0.00008 0.00012 0.00004 2.07747 R2 2.07747 0.00001 -0.00008 0.00012 0.00004 2.07751 R3 2.70501 -0.00006 -0.00012 0.00002 -0.00010 2.70492 R4 2.70501 -0.00006 -0.00012 0.00003 -0.00010 2.70492 R5 2.03632 0.00002 0.00022 -0.00025 -0.00004 2.03628 R6 2.51026 0.00011 0.00007 0.00008 0.00014 2.51041 R7 2.62233 -0.00014 -0.00011 -0.00009 -0.00020 2.62214 R8 2.03632 0.00002 0.00022 -0.00025 -0.00004 2.03628 R9 2.62234 -0.00014 -0.00011 -0.00009 -0.00020 2.62214 A1 1.92406 0.00001 0.00023 -0.00046 -0.00022 1.92383 A2 1.91459 -0.00007 -0.00014 0.00000 -0.00014 1.91445 A3 1.91459 -0.00007 -0.00014 0.00000 -0.00014 1.91445 A4 1.91458 -0.00006 -0.00014 0.00001 -0.00014 1.91445 A5 1.91459 -0.00007 -0.00014 0.00000 -0.00014 1.91445 A6 1.88093 0.00026 0.00034 0.00047 0.00081 1.88174 A7 2.31103 -0.00007 0.00026 -0.00067 -0.00042 2.31062 A8 2.03879 0.00001 -0.00033 0.00052 0.00019 2.03898 A9 1.93336 0.00006 0.00007 0.00016 0.00023 1.93359 A10 2.31104 -0.00007 0.00026 -0.00068 -0.00042 2.31062 A11 1.93336 0.00006 0.00007 0.00016 0.00023 1.93359 A12 2.03879 0.00001 -0.00033 0.00052 0.00019 2.03898 A13 1.83856 -0.00019 -0.00024 -0.00039 -0.00063 1.83793 A14 1.83856 -0.00019 -0.00024 -0.00039 -0.00063 1.83793 D1 2.08423 0.00004 -0.00006 0.00033 0.00027 2.08450 D2 -2.08310 -0.00004 0.00004 -0.00023 -0.00019 -2.08329 D3 0.00056 0.00000 -0.00001 0.00005 0.00004 0.00060 D4 -2.08422 -0.00004 0.00006 -0.00034 -0.00028 -2.08450 D5 2.08311 0.00004 -0.00005 0.00022 0.00017 2.08328 D6 -0.00055 0.00000 0.00001 -0.00006 -0.00006 -0.00061 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D9 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D10 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D11 3.14131 0.00000 0.00001 -0.00002 -0.00002 3.14130 D12 -0.00037 0.00000 0.00001 -0.00002 -0.00001 -0.00038 D13 0.00033 0.00000 0.00000 0.00005 0.00006 0.00039 D14 -3.14132 0.00000 0.00000 0.00003 0.00003 -3.14129 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-3.474058D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0993 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4314 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.4314 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0776 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3284 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.3877 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0776 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3877 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.2404 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.698 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 109.6977 -DE/DX = -0.0001 ! ! A4 A(3,1,8) 109.6976 -DE/DX = -0.0001 ! ! A5 A(3,1,9) 109.6979 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 107.7695 -DE/DX = 0.0003 ! ! A7 A(5,4,6) 132.4125 -DE/DX = -0.0001 ! ! A8 A(5,4,8) 116.8142 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.7733 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 132.4126 -DE/DX = -0.0001 ! ! A11 A(4,6,9) 110.7733 -DE/DX = 0.0001 ! ! A12 A(7,6,9) 116.8141 -DE/DX = 0.0 ! ! A13 A(1,8,4) 105.3419 -DE/DX = -0.0002 ! ! A14 A(1,9,6) 105.3419 -DE/DX = -0.0002 ! ! D1 D(2,1,8,4) 119.4174 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -119.3528 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.0323 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -119.4168 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 119.3534 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0315 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0004 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 179.9953 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -179.9943 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0014 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 179.9839 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.0212 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.019 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -179.9846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152717 -0.000001 0.000135 2 1 0 -1.781723 0.000002 -0.901464 3 1 0 -1.781040 -0.000007 0.902231 4 6 0 0.988455 -0.664186 0.000070 5 1 0 1.784037 -1.390969 0.000156 6 6 0 0.988453 0.664188 0.000053 7 1 0 1.784033 1.390974 0.000127 8 8 0 -0.309013 -1.156358 -0.000190 9 8 0 -0.309016 1.156357 -0.000186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.099349 1.803695 0.000000 4 C 2.241820 2.987941 2.987496 0.000000 5 H 3.249510 3.932221 3.931703 1.077573 0.000000 6 C 2.241820 2.987934 2.987503 1.328374 2.203775 7 H 3.249509 3.932210 3.931713 2.203775 2.781943 8 O 1.431432 2.078061 2.078070 1.387680 2.106157 9 O 1.431431 2.078057 2.078073 2.235578 3.296929 6 7 8 9 6 C 0.000000 7 H 1.077573 0.000000 8 O 2.235577 3.296929 0.000000 9 O 1.387681 2.106157 2.312715 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 1.152881 0.000003 0.000145 2 1 0 1.781886 0.000000 -0.901453 3 1 0 1.781204 0.000009 0.902242 4 6 0 -0.988292 0.664185 0.000080 5 1 0 -1.783875 1.390966 0.000167 6 6 0 -0.988289 -0.664189 0.000064 7 1 0 -1.783867 -1.390976 0.000138 8 8 0 0.309175 1.156358 -0.000179 9 8 0 0.309181 -1.156357 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8819062 8.5799476 4.4913236 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17690 -19.17690 -10.29404 -10.23443 -10.23352 Alpha occ. eigenvalues -- -1.10742 -1.01341 -0.77024 -0.64954 -0.61406 Alpha occ. eigenvalues -- -0.53792 -0.50110 -0.45091 -0.44338 -0.38855 Alpha occ. eigenvalues -- -0.35708 -0.35364 -0.34738 -0.19220 Alpha virt. eigenvalues -- 0.04115 0.11089 0.11859 0.12965 0.14283 Alpha virt. eigenvalues -- 0.16598 0.16692 0.18959 0.32600 0.39136 Alpha virt. eigenvalues -- 0.48231 0.51767 0.52504 0.54572 0.58276 Alpha virt. eigenvalues -- 0.60364 0.62247 0.66483 0.72506 0.79721 Alpha virt. eigenvalues -- 0.80185 0.81682 0.85112 0.88839 0.95110 Alpha virt. eigenvalues -- 0.99865 1.02791 1.05406 1.06325 1.12022 Alpha virt. eigenvalues -- 1.20914 1.32562 1.34028 1.35126 1.40658 Alpha virt. eigenvalues -- 1.50420 1.53609 1.68585 1.69756 1.82541 Alpha virt. eigenvalues -- 1.86435 1.87712 1.88371 1.91788 1.92436 Alpha virt. eigenvalues -- 1.94145 2.04526 2.05816 2.08023 2.08182 Alpha virt. eigenvalues -- 2.24465 2.38315 2.38609 2.44022 2.46326 Alpha virt. eigenvalues -- 2.47819 2.52725 2.53229 2.62020 2.69479 Alpha virt. eigenvalues -- 2.72682 2.74191 2.81531 2.82004 2.94311 Alpha virt. eigenvalues -- 2.99617 3.14794 3.23187 3.25975 3.39588 Alpha virt. eigenvalues -- 3.71811 3.94776 4.06255 4.25124 4.43796 Alpha virt. eigenvalues -- 4.60886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529450 0.371756 0.371720 -0.058526 0.006062 -0.058526 2 H 0.371756 0.670088 -0.074695 0.005062 -0.000168 0.005061 3 H 0.371720 -0.074695 0.670239 0.005066 -0.000168 0.005067 4 C -0.058526 0.005062 0.005066 4.754226 0.384044 0.634982 5 H 0.006062 -0.000168 -0.000168 0.384044 0.559494 -0.040616 6 C -0.058526 0.005061 0.005067 0.634982 -0.040616 4.754227 7 H 0.006062 -0.000168 -0.000168 -0.040616 0.000868 0.384044 8 O 0.263364 -0.041998 -0.042039 0.250326 -0.033608 -0.046042 9 O 0.263364 -0.041998 -0.042039 -0.046041 0.002769 0.250325 7 8 9 1 C 0.006062 0.263364 0.263364 2 H -0.000168 -0.041998 -0.041998 3 H -0.000168 -0.042039 -0.042039 4 C -0.040616 0.250326 -0.046041 5 H 0.000868 -0.033608 0.002769 6 C 0.384044 -0.046042 0.250325 7 H 0.559494 0.002769 -0.033608 8 O 0.002769 8.179663 -0.039959 9 O -0.033608 -0.039959 8.179663 Mulliken charges: 1 1 C 0.305274 2 H 0.107059 3 H 0.107017 4 C 0.111478 5 H 0.121323 6 C 0.111477 7 H 0.121323 8 O -0.492476 9 O -0.492476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.519350 4 C 0.232801 6 C 0.232800 8 O -0.492476 9 O -0.492476 Electronic spatial extent (au): = 298.1743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5734 Y= 0.0000 Z= 0.0007 Tot= 0.5734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0950 YY= -30.9516 ZZ= -29.4122 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7246 YY= -3.1320 ZZ= -1.5926 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6268 YYY= 0.0000 ZZZ= -0.0017 XYY= -6.3000 XXY= 0.0000 XXZ= -0.0008 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0007 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.8458 YYYY= -156.0774 ZZZZ= -33.6874 XXXY= -0.0001 XXXZ= -0.0050 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0013 ZZZY= -0.0002 XXYY= -47.3138 XXZZ= -36.7484 YYZZ= -32.2431 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773173000942D+02 E-N=-9.796616267122D+02 KE= 2.647836179534D+02 1\1\GINC-CX1-102-17-2\FOpt\RB3LYP\6-31G(d,p)\C3H4O2\SCAN-USER-1\06-Nov -2017\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine\\Title Card Required\\0,1\C,-1.1527170875,-0.0000012823,0.000 134503\H,-1.7817226897,0.00000218,-0.9014639558\H,-1.7810403265,-0.000 0069942,0.9022310621\C,0.9884545262,-0.6641860177,0.000069511\H,1.7840 36698,-1.3909690074,0.0001557848\C,0.9884532718,0.6641877518,0.0000528 563\H,1.7840327211,1.3909735608,0.0001269631\O,-0.3090127889,-1.156358 1574,-0.0001897731\O,-0.3090163245,1.1563569664,-0.0001859513\\Version =ES64L-G09RevD.01\State=1-A\HF=-267.1161061\RMSD=8.411e-09\RMSF=1.021e -04\Dipole=0.2255991,-0.0000002,0.0002621\Quadrupole=3.5126469,-2.3285 883,-1.1840586,0.0000068,0.0002474,-0.0000398\PG=C01 [X(C3H4O2)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 9.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 20:00:28 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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,-1.1527170875,-0.0000012823,0.000134503 H,0,-1.7817226897,0.00000218,-0.9014639558 H,0,-1.7810403265,-0.0000069942,0.9022310621 C,0,0.9884545262,-0.6641860177,0.000069511 H,0,1.784036698,-1.3909690074,0.0001557848 C,0,0.9884532718,0.6641877518,0.0000528563 H,0,1.7840327211,1.3909735608,0.0001269631 O,0,-0.3090127889,-1.1563581574,-0.0001897731 O,0,-0.3090163245,1.1563569664,-0.0001859513 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0993 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4314 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4314 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0776 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3284 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3877 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0776 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2404 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.698 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.6977 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.6976 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.6979 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.7695 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.4125 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 116.8142 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.7733 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.4126 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.7733 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.8141 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 105.3419 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 105.3419 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 119.4174 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -119.3528 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 0.0323 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -119.4168 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 119.3534 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -0.0315 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 179.9953 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -179.9943 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 179.9839 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -0.0212 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 0.019 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -179.9846 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 -1.152717 -0.000001 0.000135 2 1 0 -1.781723 0.000002 -0.901464 3 1 0 -1.781040 -0.000007 0.902231 4 6 0 0.988455 -0.664186 0.000070 5 1 0 1.784037 -1.390969 0.000156 6 6 0 0.988453 0.664188 0.000053 7 1 0 1.784033 1.390974 0.000127 8 8 0 -0.309013 -1.156358 -0.000190 9 8 0 -0.309016 1.156357 -0.000186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.099349 1.803695 0.000000 4 C 2.241820 2.987941 2.987496 0.000000 5 H 3.249510 3.932221 3.931703 1.077573 0.000000 6 C 2.241820 2.987934 2.987503 1.328374 2.203775 7 H 3.249509 3.932210 3.931713 2.203775 2.781943 8 O 1.431432 2.078061 2.078070 1.387680 2.106157 9 O 1.431431 2.078057 2.078073 2.235578 3.296929 6 7 8 9 6 C 0.000000 7 H 1.077573 0.000000 8 O 2.235577 3.296929 0.000000 9 O 1.387681 2.106157 2.312715 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 1.152881 0.000003 0.000145 2 1 0 1.781886 0.000000 -0.901453 3 1 0 1.781204 0.000009 0.902242 4 6 0 -0.988292 0.664185 0.000080 5 1 0 -1.783875 1.390966 0.000167 6 6 0 -0.988289 -0.664189 0.000064 7 1 0 -1.783867 -1.390976 0.000138 8 8 0 0.309175 1.156358 -0.000179 9 8 0 0.309181 -1.156357 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8819062 8.5799476 4.4913236 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3173000942 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.116106093 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.51D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.57D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 24 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.96D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.31D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.43D-16 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 163 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17690 -19.17690 -10.29404 -10.23443 -10.23352 Alpha occ. eigenvalues -- -1.10742 -1.01341 -0.77024 -0.64954 -0.61406 Alpha occ. eigenvalues -- -0.53792 -0.50110 -0.45091 -0.44338 -0.38855 Alpha occ. eigenvalues -- -0.35708 -0.35364 -0.34738 -0.19220 Alpha virt. eigenvalues -- 0.04115 0.11089 0.11859 0.12965 0.14283 Alpha virt. eigenvalues -- 0.16598 0.16692 0.18959 0.32600 0.39136 Alpha virt. eigenvalues -- 0.48231 0.51767 0.52504 0.54572 0.58276 Alpha virt. eigenvalues -- 0.60364 0.62247 0.66483 0.72506 0.79721 Alpha virt. eigenvalues -- 0.80185 0.81682 0.85112 0.88839 0.95110 Alpha virt. eigenvalues -- 0.99865 1.02791 1.05406 1.06325 1.12022 Alpha virt. eigenvalues -- 1.20914 1.32562 1.34028 1.35126 1.40658 Alpha virt. eigenvalues -- 1.50420 1.53609 1.68585 1.69756 1.82541 Alpha virt. eigenvalues -- 1.86435 1.87712 1.88371 1.91788 1.92436 Alpha virt. eigenvalues -- 1.94145 2.04526 2.05816 2.08023 2.08182 Alpha virt. eigenvalues -- 2.24465 2.38315 2.38609 2.44022 2.46326 Alpha virt. eigenvalues -- 2.47819 2.52725 2.53229 2.62020 2.69479 Alpha virt. eigenvalues -- 2.72682 2.74191 2.81531 2.82004 2.94311 Alpha virt. eigenvalues -- 2.99617 3.14794 3.23187 3.25975 3.39588 Alpha virt. eigenvalues -- 3.71811 3.94776 4.06255 4.25124 4.43796 Alpha virt. eigenvalues -- 4.60885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529450 0.371756 0.371720 -0.058526 0.006062 -0.058526 2 H 0.371756 0.670088 -0.074695 0.005062 -0.000168 0.005061 3 H 0.371720 -0.074695 0.670239 0.005066 -0.000168 0.005067 4 C -0.058526 0.005062 0.005066 4.754226 0.384044 0.634981 5 H 0.006062 -0.000168 -0.000168 0.384044 0.559493 -0.040616 6 C -0.058526 0.005061 0.005067 0.634981 -0.040616 4.754227 7 H 0.006062 -0.000168 -0.000168 -0.040616 0.000868 0.384044 8 O 0.263364 -0.041998 -0.042039 0.250326 -0.033608 -0.046042 9 O 0.263364 -0.041998 -0.042039 -0.046041 0.002769 0.250325 7 8 9 1 C 0.006062 0.263364 0.263364 2 H -0.000168 -0.041998 -0.041998 3 H -0.000168 -0.042039 -0.042039 4 C -0.040616 0.250326 -0.046041 5 H 0.000868 -0.033608 0.002769 6 C 0.384044 -0.046042 0.250325 7 H 0.559493 0.002769 -0.033608 8 O 0.002769 8.179663 -0.039959 9 O -0.033608 -0.039959 8.179663 Mulliken charges: 1 1 C 0.305274 2 H 0.107059 3 H 0.107017 4 C 0.111478 5 H 0.121323 6 C 0.111477 7 H 0.121323 8 O -0.492476 9 O -0.492476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.519350 4 C 0.232801 6 C 0.232800 8 O -0.492476 9 O -0.492476 APT charges: 1 1 C 0.771833 2 H -0.078677 3 H -0.078776 4 C 0.239098 5 H 0.084192 6 C 0.239097 7 H 0.084192 8 O -0.630479 9 O -0.630479 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.614380 4 C 0.323289 6 C 0.323288 8 O -0.630479 9 O -0.630479 Electronic spatial extent (au): = 298.1743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5734 Y= 0.0000 Z= 0.0007 Tot= 0.5734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0950 YY= -30.9516 ZZ= -29.4122 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7246 YY= -3.1320 ZZ= -1.5926 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6268 YYY= -0.0001 ZZZ= -0.0017 XYY= -6.3000 XXY= 0.0000 XXZ= -0.0008 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0007 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.8458 YYYY= -156.0774 ZZZZ= -33.6874 XXXY= -0.0001 XXXZ= -0.0050 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0013 ZZZY= -0.0002 XXYY= -47.3138 XXZZ= -36.7484 YYZZ= -32.2431 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.773173000942D+02 E-N=-9.796616277418D+02 KE= 2.647836181899D+02 Exact polarizability: 40.744 0.000 37.907 0.000 0.000 22.187 Approx polarizability: 52.394 0.000 69.575 -0.001 0.000 30.546 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 --- -107.0654 -8.5320 -0.0021 -0.0015 -0.0014 8.8927 Low frequencies --- 11.5181 514.8712 714.0337 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2698154 3.9536637 25.5258351 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -107.0649 514.8712 714.0337 Red. masses -- 2.7318 4.5270 1.1934 Frc consts -- 0.0185 0.7071 0.3585 IR Inten -- 9.4714 0.0000 53.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 3 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 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 0.59 0.00 0.00 -0.70 6 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 7 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.0830 784.9491 887.3928 Red. masses -- 8.0729 1.2630 9.0861 Frc consts -- 2.5076 0.4585 4.2156 IR Inten -- 3.8563 0.0000 7.9942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 2 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 3 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 4 6 0.17 0.02 0.00 0.00 0.00 -0.11 -0.22 0.34 0.00 5 1 -0.18 -0.35 0.00 0.00 0.00 0.70 -0.29 0.29 0.00 6 6 0.17 -0.02 0.00 0.00 0.00 0.11 0.22 0.34 0.00 7 1 -0.18 0.35 0.00 0.00 0.00 -0.70 0.29 0.29 0.00 8 8 -0.02 0.45 0.00 0.00 0.00 -0.01 -0.29 -0.15 0.00 9 8 -0.02 -0.45 0.00 0.00 0.00 0.01 0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 940.7096 1012.1702 1016.1291 Red. masses -- 3.4190 5.4106 5.6921 Frc consts -- 1.7826 3.2659 3.4628 IR Inten -- 105.5812 12.5415 9.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 1 0.00 0.40 0.00 0.00 0.25 0.00 0.46 0.00 -0.01 3 1 0.00 0.40 0.00 0.00 0.25 0.00 0.46 0.00 0.01 4 6 0.06 0.05 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 5 1 0.34 0.36 0.00 0.49 0.13 0.00 -0.29 -0.03 0.00 6 6 -0.06 0.05 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 7 1 -0.34 0.36 0.00 -0.49 0.13 0.00 -0.29 0.03 0.00 8 8 -0.02 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.16 0.00 9 8 0.02 -0.20 0.00 0.20 0.07 0.00 -0.02 -0.16 0.00 10 11 12 A A A Frequencies -- 1127.5766 1147.7866 1196.8855 Red. masses -- 1.6888 1.4918 1.0374 Frc consts -- 1.2651 1.1579 0.8756 IR Inten -- 34.4763 10.4006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 3 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 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 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 8 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 1211.3045 1309.4824 1463.6188 Red. masses -- 2.4908 1.2745 1.3774 Frc consts -- 2.1532 1.2876 1.7384 IR Inten -- 184.1945 1.8883 8.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 3 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.66 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 6 0.12 -0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 7 1 0.51 -0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 8 8 -0.18 0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 9 8 -0.18 -0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1566.4980 1710.8753 2999.9946 Red. masses -- 1.0998 5.9117 1.0533 Frc consts -- 1.5901 10.1952 5.5853 IR Inten -- 8.8093 34.1242 104.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 2 1 0.56 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.59 3 1 0.57 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.60 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 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3038.4627 3296.0599 3322.0908 Red. masses -- 1.1192 1.0882 1.1135 Frc consts -- 6.0877 6.9657 7.2404 IR Inten -- 79.7042 2.4251 1.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.47 0.00 0.51 -0.48 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 7 1 0.00 0.00 0.00 0.52 0.47 0.00 0.51 0.48 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 203.19300 210.34408 401.82836 X -0.00001 1.00000 0.00002 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42626 0.41177 0.21555 Rotational constants (GHZ): 8.88191 8.57995 4.49132 1 imaginary frequencies ignored. Zero-point vibrational energy 179361.9 (Joules/Mol) 42.86853 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.78 1027.33 1044.67 1129.37 1276.76 (Kelvin) 1353.47 1456.29 1461.98 1622.33 1651.41 1722.05 1742.79 1884.05 2105.82 2253.84 2461.56 4316.32 4371.66 4742.29 4779.74 Zero-point correction= 0.068315 (Hartree/Particle) Thermal correction to Energy= 0.071925 Thermal correction to Enthalpy= 0.072869 Thermal correction to Gibbs Free Energy= 0.041896 Sum of electronic and zero-point Energies= -267.047791 Sum of electronic and thermal Energies= -267.044181 Sum of electronic and thermal Enthalpies= -267.043237 Sum of electronic and thermal Free Energies= -267.074210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.133 12.352 65.188 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.356 6.391 2.093 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.535963D-19 -19.270865 -44.372808 Total V=0 0.141889D+13 12.151949 27.980897 Vib (Bot) 0.475558D-31 -31.322797 -72.123405 Vib (Bot) 1 0.314975D+00 -0.501724 -1.155261 Vib (V=0) 0.125898D+01 0.100018 0.230299 Vib (V=0) 1 0.109094D+01 0.037801 0.087039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469122D+05 4.671286 10.756034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395348 -0.000000214 0.000000400 2 1 -0.000001098 -0.000000505 -0.000004405 3 1 -0.000000937 0.000000469 0.000005973 4 6 -0.000201525 -0.000083339 -0.000000805 5 1 0.000038022 0.000015186 -0.000000122 6 6 -0.000202119 0.000083652 0.000002638 7 1 0.000038121 -0.000015232 0.000000333 8 8 -0.000033253 -0.000110521 -0.000001123 9 8 -0.000032559 0.000110504 -0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395348 RMS 0.000102150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260539 RMS 0.000080760 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 --- -0.00135 0.01148 0.02179 0.03448 0.08377 Eigenvalues --- 0.09181 0.10339 0.10446 0.11423 0.12034 Eigenvalues --- 0.20449 0.26055 0.26469 0.29537 0.31602 Eigenvalues --- 0.34186 0.38157 0.38392 0.39203 0.42808 Eigenvalues --- 0.59282 Eigenvalue 1 is -1.35D-03 should be greater than 0.000000 Eigenvector: D6 D3 D2 D5 D4 1 -0.36916 0.36916 0.36910 -0.36910 -0.36906 D1 D13 D12 D14 D11 1 0.36906 0.23272 -0.23272 0.18235 -0.18235 Angle between quadratic step and forces= 48.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041483 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 0.00000 0.00000 0.00000 0.00000 2.07744 R2 2.07747 0.00001 0.00000 0.00005 0.00005 2.07751 R3 2.70501 -0.00006 0.00000 -0.00011 -0.00011 2.70491 R4 2.70501 -0.00006 0.00000 -0.00011 -0.00011 2.70491 R5 2.03632 0.00002 0.00000 0.00006 0.00006 2.03638 R6 2.51026 0.00011 0.00000 0.00015 0.00015 2.51042 R7 2.62233 -0.00014 0.00000 -0.00029 -0.00029 2.62205 R8 2.03632 0.00002 0.00000 0.00006 0.00006 2.03638 R9 2.62234 -0.00014 0.00000 -0.00029 -0.00029 2.62205 A1 1.92406 0.00001 0.00000 -0.00016 -0.00016 1.92390 A2 1.91459 -0.00007 0.00000 -0.00016 -0.00016 1.91443 A3 1.91459 -0.00007 0.00000 -0.00016 -0.00016 1.91443 A4 1.91458 -0.00006 0.00000 -0.00016 -0.00016 1.91443 A5 1.91459 -0.00007 0.00000 -0.00016 -0.00016 1.91443 A6 1.88093 0.00026 0.00000 0.00082 0.00082 1.88175 A7 2.31103 -0.00007 0.00000 -0.00068 -0.00068 2.31036 A8 2.03879 0.00001 0.00000 0.00044 0.00044 2.03923 A9 1.93336 0.00006 0.00000 0.00024 0.00024 1.93360 A10 2.31104 -0.00007 0.00000 -0.00068 -0.00068 2.31036 A11 1.93336 0.00006 0.00000 0.00024 0.00024 1.93360 A12 2.03879 0.00001 0.00000 0.00044 0.00044 2.03923 A13 1.83856 -0.00019 0.00000 -0.00065 -0.00065 1.83792 A14 1.83856 -0.00019 0.00000 -0.00065 -0.00065 1.83792 D1 2.08423 0.00004 0.00000 0.00076 0.00076 2.08498 D2 -2.08310 -0.00004 0.00000 0.00036 0.00036 -2.08274 D3 0.00056 0.00000 0.00000 0.00056 0.00056 0.00112 D4 -2.08422 -0.00004 0.00000 -0.00077 -0.00077 -2.08498 D5 2.08311 0.00004 0.00000 -0.00037 -0.00037 2.08274 D6 -0.00055 0.00000 0.00000 -0.00057 -0.00057 -0.00112 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14141 D9 -3.14149 0.00000 0.00000 0.00009 0.00008 -3.14141 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 3.14131 0.00000 0.00000 -0.00027 -0.00027 3.14104 D12 -0.00037 0.00000 0.00000 -0.00034 -0.00034 -0.00071 D13 0.00033 0.00000 0.00000 0.00038 0.00038 0.00071 D14 -3.14132 0.00000 0.00000 0.00028 0.00028 -3.14104 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.928118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0993 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4314 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.4314 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0776 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3284 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.3877 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0776 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3877 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.2404 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.698 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 109.6977 -DE/DX = -0.0001 ! ! A4 A(3,1,8) 109.6976 -DE/DX = -0.0001 ! ! A5 A(3,1,9) 109.6979 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 107.7695 -DE/DX = 0.0003 ! ! A7 A(5,4,6) 132.4125 -DE/DX = -0.0001 ! ! A8 A(5,4,8) 116.8142 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.7733 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 132.4126 -DE/DX = -0.0001 ! ! A11 A(4,6,9) 110.7733 -DE/DX = 0.0001 ! ! A12 A(7,6,9) 116.8141 -DE/DX = 0.0 ! ! A13 A(1,8,4) 105.3419 -DE/DX = -0.0002 ! ! A14 A(1,9,6) 105.3419 -DE/DX = -0.0002 ! ! D1 D(2,1,8,4) 119.4174 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -119.3528 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.0323 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -119.4168 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 119.3534 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0315 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0004 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 179.9953 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -179.9943 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0014 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 179.9839 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.0212 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.019 -DE/DX = 0.0 ! ! 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1,0.35483005,0.00002474,0.00004784,-0.07614807,-0.01599990,-0.01770834 ,0.01286535,0.01603234,0.01772726,0.01285484,-0.00002305,0.00000566,0. 01712404,-0.00000053,-0.00000100,0.00846585,-0.00002654,0.00002840,-0. 02644730,0.00000134,-0.00000047,-0.00146633,0.00000236,-0.00000691,-0. 00589406,-0.00001077,-0.00009245,0.05864568\\-0.00039535,0.00000021,-0 .00000040,0.00000110,0.00000050,0.00000441,0.00000094,-0.00000047,-0.0 0000597,0.00020153,0.00008334,0.00000081,-0.00003802,-0.00001519,0.000 00012,0.00020212,-0.00008365,-0.00000264,-0.00003812,0.00001523,-0.000 00033,0.00003325,0.00011052,0.00000112,0.00003256,-0.00011050,0.000002 89\\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 3 minutes 16.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 20:00:54 2017.