Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040973/Gau-105225.inp" -scrdir="/home/scan-user-1/run/10040973/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 105226. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490128.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 -0.30792 1.16654 0.0001 C -1.18329 -0.00026 -0.00013 H -1.76086 -0.00049 0.93309 H -1.76037 -0.00042 -0.93362 O -0.30731 -1.16669 0.00015 C 1.00565 -0.67254 -0.00008 H 1.73888 -1.44961 -0.00015 C 1.00531 0.67303 0. H 1.73816 1.45041 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,8) 1.4029 estimate D2E/DX2 ! ! R3 R(2,3) 1.0975 estimate D2E/DX2 ! ! R4 R(2,4) 1.0975 estimate D2E/DX2 ! ! R5 R(2,5) 1.4587 estimate D2E/DX2 ! ! R6 R(5,6) 1.4029 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3456 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,8) 106.2822 estimate D2E/DX2 ! ! A2 A(1,2,3) 108.4122 estimate D2E/DX2 ! ! A3 A(1,2,4) 108.4102 estimate D2E/DX2 ! ! A4 A(1,2,5) 106.2154 estimate D2E/DX2 ! ! A5 A(3,2,4) 116.5221 estimate D2E/DX2 ! ! A6 A(3,2,5) 108.4027 estimate D2E/DX2 ! ! A7 A(4,2,5) 108.4102 estimate D2E/DX2 ! ! A8 A(2,5,6) 106.2815 estimate D2E/DX2 ! ! A9 A(5,6,7) 112.7126 estimate D2E/DX2 ! ! A10 A(5,6,8) 110.6105 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.6769 estimate D2E/DX2 ! ! A12 A(1,8,6) 110.6104 estimate D2E/DX2 ! ! A13 A(1,8,9) 112.7151 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6746 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 116.3371 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -116.3026 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 0.0211 estimate D2E/DX2 ! ! D4 D(2,1,8,6) -0.0084 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.9885 estimate D2E/DX2 ! ! D6 D(1,2,5,6) -0.0259 estimate D2E/DX2 ! ! D7 D(3,2,5,6) -116.3483 estimate D2E/DX2 ! ! D8 D(4,2,5,6) 116.2979 estimate D2E/DX2 ! ! D9 D(2,5,6,7) -179.9855 estimate D2E/DX2 ! ! D10 D(2,5,6,8) 0.0217 estimate D2E/DX2 ! ! D11 D(5,6,8,1) -0.0085 estimate D2E/DX2 ! ! D12 D(5,6,8,9) 179.9956 estimate D2E/DX2 ! ! D13 D(7,6,8,1) -179.9988 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0053 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 -0.307924 1.166537 0.000101 2 6 0 -1.183289 -0.000261 -0.000134 3 1 0 -1.760862 -0.000492 0.933092 4 1 0 -1.760373 -0.000421 -0.933616 5 8 0 -0.307306 -1.166693 0.000148 6 6 0 1.005648 -0.672538 -0.000082 7 1 0 1.738884 -1.449613 -0.000153 8 6 0 1.005312 0.673027 0.000003 9 1 0 1.738164 1.450408 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458657 0.000000 3 H 2.084096 1.097498 0.000000 4 H 2.084041 1.097458 1.866708 0.000000 5 O 2.333230 1.458736 2.084043 2.084109 0.000000 6 C 2.260015 2.289847 2.996004 2.995680 1.402868 7 H 3.321696 3.261858 3.901169 3.900809 2.065657 8 C 1.402904 2.289823 2.995998 2.995695 2.259986 9 H 2.065686 3.261798 3.901157 3.900799 3.321621 6 7 8 9 6 C 0.000000 7 H 1.068401 0.000000 8 C 1.345565 2.245825 0.000000 9 H 2.245769 2.900021 1.068360 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 0.307921 1.166538 -0.000101 2 6 0 1.183289 -0.000258 0.000134 3 1 0 1.760862 -0.000487 -0.933092 4 1 0 1.760373 -0.000416 0.933616 5 8 0 0.307309 -1.166692 -0.000148 6 6 0 -1.005646 -0.672541 0.000082 7 1 0 -1.738880 -1.449618 0.000153 8 6 0 -1.005314 0.673024 -0.000003 9 1 0 -1.738168 1.450403 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6851095 8.3678905 4.3918390 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 175.3537202948 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106625560 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -- -19.17360 -19.17359 -10.29570 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09073 -1.00140 -0.76508 -0.64609 -0.61213 Alpha occ. eigenvalues -- -0.53387 -0.50159 -0.44686 -0.43639 -0.38898 Alpha occ. eigenvalues -- -0.35567 -0.34933 -0.34077 -0.19196 Alpha virt. eigenvalues -- 0.03768 0.10293 0.11413 0.12121 0.14660 Alpha virt. eigenvalues -- 0.15793 0.16654 0.17930 0.32458 0.38303 Alpha virt. eigenvalues -- 0.48024 0.51547 0.52299 0.53606 0.58373 Alpha virt. eigenvalues -- 0.59642 0.62277 0.68290 0.73440 0.81362 Alpha virt. eigenvalues -- 0.82010 0.83613 0.87416 0.89747 0.96952 Alpha virt. eigenvalues -- 0.98994 1.02681 1.05114 1.06932 1.14509 Alpha virt. eigenvalues -- 1.20202 1.36134 1.39301 1.41132 1.45096 Alpha virt. eigenvalues -- 1.53335 1.57862 1.67362 1.71422 1.86910 Alpha virt. eigenvalues -- 1.90649 1.90913 1.93911 1.99415 2.03641 Alpha virt. eigenvalues -- 2.17796 2.17847 2.18710 2.21492 2.34544 Alpha virt. eigenvalues -- 2.38405 2.52191 2.52893 2.67727 2.70605 Alpha virt. eigenvalues -- 2.73193 2.82457 2.87578 3.08710 3.91606 Alpha virt. eigenvalues -- 3.97628 4.13497 4.29655 4.34972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187963 0.253363 -0.041521 -0.041553 -0.038938 -0.041510 2 C 0.253363 4.663789 0.360208 0.360180 0.253336 -0.055752 3 H -0.041521 0.360208 0.617735 -0.061028 -0.041528 0.005027 4 H -0.041553 0.360180 -0.061028 0.617818 -0.041541 0.005026 5 O -0.038938 0.253336 -0.041528 -0.041541 8.187999 0.246126 6 C -0.041510 -0.055752 0.005027 0.005026 0.246126 4.821835 7 H 0.002622 0.006294 -0.000176 -0.000176 -0.037297 0.373800 8 C 0.246117 -0.055752 0.005023 0.005030 -0.041520 0.621751 9 H -0.037295 0.006294 -0.000177 -0.000176 0.002622 -0.039742 7 8 9 1 O 0.002622 0.246117 -0.037295 2 C 0.006294 -0.055752 0.006294 3 H -0.000176 0.005023 -0.000177 4 H -0.000176 0.005030 -0.000176 5 O -0.037297 -0.041520 0.002622 6 C 0.373800 0.621751 -0.039742 7 H 0.528710 -0.039740 0.000582 8 C -0.039740 4.821881 0.373802 9 H 0.000582 0.373802 0.528712 Mulliken charges: 1 1 O -0.489248 2 C 0.208040 3 H 0.156437 4 H 0.156421 5 O -0.489260 6 C 0.063440 7 H 0.165383 8 C 0.063407 9 H 0.165378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489248 2 C 0.520899 5 O -0.489260 6 C 0.228823 8 C 0.228785 Electronic spatial extent (au): = 302.7918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4471 Y= 0.0001 Z= 0.0006 Tot= 0.4471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0996 YY= -30.8900 ZZ= -29.3175 XY= -0.0017 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6694 YY= -3.1209 ZZ= -1.5485 XY= -0.0017 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4887 YYY= 0.0048 ZZZ= -0.0007 XYY= -6.8256 XXY= -0.0042 XXZ= -0.0004 XZZ= 3.9330 YZZ= -0.0010 YYZ= 0.0006 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3930 YYYY= -158.7191 ZZZZ= -33.6628 XXXY= 0.0055 XXXZ= -0.0039 YYYX= -0.0047 YYYZ= -0.0003 ZZZX= 0.0004 ZZZY= 0.0003 XXYY= -47.7121 XXZZ= -36.4924 YYZZ= -32.9694 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0003 N-N= 1.753537202948D+02 E-N=-9.757105994207D+02 KE= 2.646220489973D+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 -0.002165094 -0.012594996 0.000003775 2 6 0.034805917 -0.000014953 0.000044180 3 1 -0.005504413 0.000005899 -0.005672999 4 1 -0.005519442 -0.000002784 0.005640302 5 8 -0.002197359 0.012602430 -0.000015605 6 6 -0.019658777 0.017751009 0.000010924 7 1 0.009944328 -0.000450923 0.000000201 8 6 -0.019665395 -0.017777971 -0.000009631 9 1 0.009960235 0.000482290 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.034805917 RMS 0.010998428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020480309 RMS 0.006515236 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 --- 0.01062 0.02021 0.02410 0.02641 0.07756 Eigenvalues --- 0.10079 0.11300 0.11673 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33960 0.33965 0.35165 Eigenvalues --- 0.36247 0.37433 0.37438 0.42877 0.44649 Eigenvalues --- 0.53515 RFO step: Lambda=-5.42036038D-03 EMin= 1.06206560D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02519749 RMS(Int)= 0.00068327 Iteration 2 RMS(Cart)= 0.00064450 RMS(Int)= 0.00023405 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75646 -0.01466 0.00000 -0.03869 -0.03855 2.71791 R2 2.65111 -0.01022 0.00000 -0.02244 -0.02251 2.62860 R3 2.07397 -0.00193 0.00000 -0.00559 -0.00559 2.06838 R4 2.07390 -0.00190 0.00000 -0.00549 -0.00549 2.06840 R5 2.75661 -0.01468 0.00000 -0.03876 -0.03862 2.71799 R6 2.65104 -0.01020 0.00000 -0.02240 -0.02247 2.62857 R7 2.01899 0.00715 0.00000 0.01884 0.01884 2.03782 R8 2.54275 -0.02048 0.00000 -0.03642 -0.03659 2.50616 R9 2.01891 0.00718 0.00000 0.01891 0.01891 2.03782 A1 1.85497 -0.00461 0.00000 -0.02123 -0.02099 1.83399 A2 1.89215 0.00104 0.00000 0.01401 0.01344 1.90559 A3 1.89211 0.00104 0.00000 0.01401 0.01345 1.90556 A4 1.85381 0.00452 0.00000 0.02783 0.02761 1.88142 A5 2.03369 -0.00759 0.00000 -0.07510 -0.07508 1.95861 A6 1.89198 0.00105 0.00000 0.01411 0.01355 1.90553 A7 1.89211 0.00104 0.00000 0.01400 0.01344 1.90555 A8 1.85496 -0.00462 0.00000 -0.02124 -0.02100 1.83396 A9 1.96721 0.00581 0.00000 0.03858 0.03865 2.00585 A10 1.93052 0.00236 0.00000 0.00734 0.00721 1.93773 A11 2.38546 -0.00817 0.00000 -0.04592 -0.04585 2.33961 A12 1.93052 0.00235 0.00000 0.00730 0.00717 1.93769 A13 1.96725 0.00581 0.00000 0.03856 0.03862 2.00587 A14 2.38542 -0.00816 0.00000 -0.04586 -0.04579 2.33963 D1 2.03047 0.00405 0.00000 0.03763 0.03797 2.06844 D2 -2.02986 -0.00404 0.00000 -0.03742 -0.03776 -2.06762 D3 0.00037 0.00000 0.00000 0.00005 0.00005 0.00041 D4 -0.00015 0.00000 0.00000 -0.00013 -0.00013 -0.00027 D5 3.14139 0.00000 0.00000 -0.00004 -0.00003 3.14136 D6 -0.00045 0.00000 0.00000 0.00005 0.00005 -0.00040 D7 -2.03066 -0.00404 0.00000 -0.03747 -0.03781 -2.06847 D8 2.02978 0.00404 0.00000 0.03752 0.03786 2.06764 D9 -3.14134 0.00000 0.00000 -0.00007 -0.00007 -3.14141 D10 0.00038 0.00000 0.00000 -0.00014 -0.00014 0.00024 D11 -0.00015 0.00000 0.00000 0.00017 0.00017 0.00002 D12 3.14152 0.00000 0.00000 0.00004 0.00005 3.14156 D13 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14150 D14 0.00009 0.00000 0.00000 -0.00006 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.020480 0.000450 NO RMS Force 0.006515 0.000300 NO Maximum Displacement 0.070224 0.001800 NO RMS Displacement 0.025550 0.001200 NO Predicted change in Energy=-2.791929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.312788 1.162001 0.000175 2 6 0 -1.159953 -0.000280 -0.000100 3 1 0 -1.770526 -0.000497 0.908318 4 1 0 -1.770013 -0.000403 -0.908874 5 8 0 -0.312205 -1.162188 0.000102 6 6 0 0.986063 -0.662866 -0.000057 7 1 0 1.761304 -1.412452 -0.000119 8 6 0 0.985750 0.663336 -0.000030 9 1 0 1.760622 1.413303 -0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.438257 0.000000 3 H 2.073915 1.094542 0.000000 4 H 2.073899 1.094552 1.817192 0.000000 5 O 2.324189 1.438300 2.073905 2.073930 0.000000 6 C 2.239901 2.245975 2.977022 2.976703 1.390979 7 H 3.306005 3.244684 3.910588 3.910232 2.088558 8 C 1.390995 2.245979 2.977050 2.976705 2.239916 9 H 2.088584 3.244684 3.910633 3.910221 3.306020 6 7 8 9 6 C 0.000000 7 H 1.078368 0.000000 8 C 1.326202 2.215938 0.000000 9 H 2.215947 2.825756 1.078369 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 0.308650 1.162081 -0.000166 2 6 0 1.156074 -0.000010 0.000109 3 1 0 1.766647 -0.000091 -0.908309 4 1 0 1.766134 0.000002 0.908883 5 8 0 0.308586 -1.162108 -0.000093 6 6 0 -0.989794 -0.663077 0.000065 7 1 0 -1.764867 -1.412836 0.000128 8 6 0 -0.989777 0.663125 0.000039 9 1 0 -1.764817 1.412919 0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930793 8.5021000 4.4746777 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 177.0015938774 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 0.000012 -0.000004 -0.000112 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109880151 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000676141 -0.005514130 0.000000999 2 6 0.008763989 -0.000011267 0.000003376 3 1 -0.003240478 0.000002249 0.000231547 4 1 -0.003241426 -0.000001737 -0.000235838 5 8 -0.000689386 0.005529100 0.000001250 6 6 -0.002484248 -0.006105351 -0.000001553 7 1 0.002032711 0.002193559 -0.000000925 8 6 -0.002496889 0.006100058 0.000000419 9 1 0.002031866 -0.002192482 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763989 RMS 0.003130521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633100 RMS 0.001556919 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=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9410D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02036 0.02376 0.02619 0.07373 Eigenvalues --- 0.08609 0.11608 0.11962 0.14022 0.16000 Eigenvalues --- 0.22521 0.24556 0.33171 0.33963 0.34719 Eigenvalues --- 0.36267 0.37436 0.37997 0.42858 0.44598 Eigenvalues --- 0.56963 RFO step: Lambda=-3.91989541D-04 EMin= 1.05702445D-02 Quartic linear search produced a step of 0.22488. Iteration 1 RMS(Cart)= 0.01307134 RMS(Int)= 0.00016219 Iteration 2 RMS(Cart)= 0.00014539 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71791 -0.00294 -0.00867 -0.00433 -0.01296 2.70495 R2 2.62860 -0.00140 -0.00506 0.00013 -0.00495 2.62365 R3 2.06838 0.00200 -0.00126 0.00811 0.00685 2.07524 R4 2.06840 0.00200 -0.00124 0.00810 0.00687 2.07527 R5 2.71799 -0.00295 -0.00868 -0.00436 -0.01300 2.70499 R6 2.62857 -0.00140 -0.00505 0.00013 -0.00494 2.62363 R7 2.03782 -0.00006 0.00424 -0.00325 0.00098 2.03880 R8 2.50616 0.00120 -0.00823 0.00915 0.00088 2.50703 R9 2.03782 -0.00006 0.00425 -0.00327 0.00098 2.03881 A1 1.83399 0.00142 -0.00472 0.00913 0.00447 1.83846 A2 1.90559 0.00077 0.00302 0.00583 0.00870 1.91429 A3 1.90556 0.00078 0.00302 0.00588 0.00875 1.91431 A4 1.88142 -0.00049 0.00621 -0.00705 -0.00091 1.88051 A5 1.95861 -0.00254 -0.01688 -0.01615 -0.03301 1.92561 A6 1.90553 0.00078 0.00305 0.00587 0.00876 1.91429 A7 1.90555 0.00078 0.00302 0.00586 0.00873 1.91428 A8 1.83396 0.00142 -0.00472 0.00915 0.00450 1.83846 A9 2.00585 0.00363 0.00869 0.01882 0.02752 2.03338 A10 1.93773 -0.00117 0.00162 -0.00563 -0.00405 1.93368 A11 2.33961 -0.00246 -0.01031 -0.01318 -0.02348 2.31613 A12 1.93769 -0.00117 0.00161 -0.00560 -0.00402 1.93367 A13 2.00587 0.00363 0.00869 0.01879 0.02750 2.03337 A14 2.33963 -0.00246 -0.01030 -0.01320 -0.02348 2.31615 D1 2.06844 0.00108 0.00854 0.00627 0.01491 2.08334 D2 -2.06762 -0.00108 -0.00849 -0.00622 -0.01481 -2.08243 D3 0.00041 0.00000 0.00001 0.00003 0.00004 0.00045 D4 -0.00027 0.00000 -0.00003 0.00005 0.00002 -0.00025 D5 3.14136 0.00000 -0.00001 0.00001 0.00001 3.14137 D6 -0.00040 0.00000 0.00001 -0.00009 -0.00008 -0.00049 D7 -2.06847 -0.00107 -0.00850 -0.00630 -0.01491 -2.08338 D8 2.06764 0.00108 0.00851 0.00616 0.01478 2.08242 D9 -3.14141 0.00000 -0.00001 0.00007 0.00005 -3.14135 D10 0.00024 0.00000 -0.00003 0.00013 0.00010 0.00034 D11 0.00002 0.00000 0.00004 -0.00011 -0.00008 -0.00005 D12 3.14156 0.00000 0.00001 -0.00007 -0.00006 3.14150 D13 -3.14150 0.00000 0.00002 -0.00004 -0.00002 -3.14152 D14 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.033676 0.001800 NO RMS Displacement 0.013083 0.001200 NO Predicted change in Energy=-3.254782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313934 1.156071 0.000189 2 6 0 -1.157582 -0.000287 -0.000092 3 1 0 -1.785162 -0.000454 0.901085 4 1 0 -1.784609 -0.000444 -0.901675 5 8 0 -0.313360 -1.156249 0.000157 6 6 0 0.984472 -0.663103 -0.000078 7 1 0 1.777484 -1.394631 -0.000171 8 6 0 0.984150 0.663562 -0.000019 9 1 0 1.776794 1.395490 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.431400 0.000000 3 H 2.076939 1.098170 0.000000 4 H 2.076962 1.098187 1.802760 0.000000 5 O 2.312320 1.431418 2.076953 2.076959 0.000000 6 C 2.235006 2.242258 2.986984 2.986604 1.388367 7 H 3.298501 3.249432 3.930450 3.930009 2.104390 8 C 1.388375 2.242256 2.986971 2.986622 2.235004 9 H 2.104392 3.249424 3.930429 3.930026 3.298502 6 7 8 9 6 C 0.000000 7 H 1.078889 0.000000 8 C 1.326665 2.205797 0.000000 9 H 2.205806 2.790121 1.078890 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 0.309275 1.156148 -0.000168 2 6 0 1.153171 -0.000028 0.000113 3 1 0 1.780751 -0.000060 -0.901064 4 1 0 1.780198 -0.000050 0.901696 5 8 0 0.309198 -1.156171 -0.000136 6 6 0 -0.988741 -0.663304 0.000099 7 1 0 -1.781595 -1.395003 0.000192 8 6 0 -0.988703 0.663361 0.000040 9 1 0 -1.781504 1.395119 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813440 8.5829461 4.4918655 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 177.3271121501 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 -0.000003 -0.000003 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110211012 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000068316 -0.000038614 0.000003024 2 6 0.001505677 -0.000005507 -0.000000389 3 1 -0.000260751 -0.000000941 0.000490866 4 1 -0.000259262 0.000001343 -0.000491500 5 8 0.000061886 0.000042382 -0.000000420 6 6 -0.000326370 -0.002672104 0.000003215 7 1 -0.000229456 0.000451623 0.000000174 8 6 -0.000330800 0.002674742 -0.000004623 9 1 -0.000229238 -0.000452923 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674742 RMS 0.000814709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994369 RMS 0.000435586 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= -3.31D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 8.3097D-01 2.2146D-01 Trust test= 1.02D+00 RLast= 7.38D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02034 0.02356 0.02607 0.07286 Eigenvalues --- 0.08702 0.11653 0.12010 0.13528 0.16000 Eigenvalues --- 0.22526 0.25235 0.32215 0.33963 0.34734 Eigenvalues --- 0.36257 0.37436 0.38083 0.42838 0.44223 Eigenvalues --- 0.58459 RFO step: Lambda=-1.68126698D-05 EMin= 1.05609685D-02 Quartic linear search produced a step of 0.04844. Iteration 1 RMS(Cart)= 0.00113983 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70495 -0.00014 -0.00063 -0.00059 -0.00121 2.70374 R2 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62207 R3 2.07524 0.00055 0.00033 0.00147 0.00181 2.07705 R4 2.07527 0.00055 0.00033 0.00147 0.00181 2.07708 R5 2.70499 -0.00014 -0.00063 -0.00060 -0.00123 2.70376 R6 2.62363 -0.00060 -0.00024 -0.00133 -0.00157 2.62206 R7 2.03880 -0.00047 0.00005 -0.00121 -0.00116 2.03765 R8 2.50703 0.00199 0.00004 0.00362 0.00366 2.51070 R9 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 A1 1.83846 -0.00030 0.00022 -0.00184 -0.00162 1.83684 A2 1.91429 -0.00022 0.00042 -0.00089 -0.00047 1.91383 A3 1.91431 -0.00022 0.00042 -0.00091 -0.00049 1.91382 A4 1.88051 0.00081 -0.00004 0.00313 0.00309 1.88359 A5 1.92561 0.00008 -0.00160 0.00051 -0.00109 1.92452 A6 1.91429 -0.00022 0.00042 -0.00091 -0.00048 1.91381 A7 1.91428 -0.00022 0.00042 -0.00089 -0.00047 1.91381 A8 1.83846 -0.00030 0.00022 -0.00184 -0.00162 1.83683 A9 2.03338 0.00023 0.00133 0.00067 0.00201 2.03538 A10 1.93368 -0.00010 -0.00020 0.00028 0.00008 1.93376 A11 2.31613 -0.00013 -0.00114 -0.00095 -0.00209 2.31404 A12 1.93367 -0.00010 -0.00019 0.00028 0.00008 1.93375 A13 2.03337 0.00023 0.00133 0.00068 0.00201 2.03538 A14 2.31615 -0.00013 -0.00114 -0.00096 -0.00209 2.31405 D1 2.08334 0.00009 0.00072 0.00034 0.00106 2.08441 D2 -2.08243 -0.00009 -0.00072 -0.00017 -0.00089 -2.08332 D3 0.00045 0.00000 0.00000 0.00009 0.00009 0.00054 D4 -0.00025 0.00000 0.00000 -0.00012 -0.00012 -0.00037 D5 3.14137 0.00000 0.00000 -0.00005 -0.00005 3.14131 D6 -0.00049 0.00000 0.00000 -0.00003 -0.00003 -0.00052 D7 -2.08338 -0.00009 -0.00072 -0.00029 -0.00102 -2.08439 D8 2.08242 0.00009 0.00072 0.00022 0.00093 2.08335 D9 -3.14135 0.00000 0.00000 0.00000 0.00001 -3.14135 D10 0.00034 0.00000 0.00000 -0.00005 -0.00004 0.00030 D11 -0.00005 0.00000 0.00000 0.00011 0.00010 0.00005 D12 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D13 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D14 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003401 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-9.123473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.314298 1.156849 0.000252 2 6 0 -1.155782 -0.000290 -0.000084 3 1 0 -1.784431 -0.000488 0.901513 4 1 0 -1.783812 -0.000412 -0.902134 5 8 0 -0.313728 -1.157026 0.000164 6 6 0 0.983285 -0.664070 -0.000060 7 1 0 1.777372 -1.393526 -0.000158 8 6 0 0.982963 0.664533 -0.000045 9 1 0 1.776686 1.394384 -0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430758 0.000000 3 H 2.076774 1.099125 0.000000 4 H 2.076782 1.099143 1.803647 0.000000 5 O 2.313875 1.430766 2.076770 2.076787 0.000000 6 C 2.235950 2.239691 2.985537 2.985131 1.387534 7 H 3.298408 3.247229 3.929377 3.928912 2.104431 8 C 1.387538 2.239692 2.985554 2.985123 2.235953 9 H 2.104433 3.247227 3.929399 3.928894 3.298412 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206058 0.000000 9 H 2.206063 2.787909 1.078275 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 0.309395 1.156936 -0.000218 2 6 0 1.151161 0.000001 0.000118 3 1 0 1.779810 -0.000044 -0.901479 4 1 0 1.779191 0.000033 0.902168 5 8 0 0.309389 -1.156939 -0.000130 6 6 0 -0.987745 -0.664300 0.000094 7 1 0 -1.781653 -1.393949 0.000192 8 6 0 -0.987746 0.664303 0.000079 9 1 0 -1.781647 1.393960 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975246 8.5707477 4.4927801 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 177.3464715303 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 0.000005 -0.000003 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218588 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000180430 -0.000161129 0.000000137 2 6 -0.000694107 -0.000003022 -0.000000512 3 1 0.000049898 0.000001175 0.000031171 4 1 0.000050032 -0.000000367 -0.000032747 5 8 0.000178511 0.000163728 0.000003964 6 6 0.000100528 -0.000019153 -0.000003874 7 1 0.000018627 0.000048034 -0.000000762 8 6 0.000097170 0.000019262 0.000002033 9 1 0.000018911 -0.000048528 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694107 RMS 0.000152960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367143 RMS 0.000102454 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= -7.58D-06 DEPred=-9.12D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.3097D-01 2.4776D-02 Trust test= 8.30D-01 RLast= 8.26D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02035 0.02354 0.02605 0.07265 Eigenvalues --- 0.09036 0.11676 0.12033 0.12628 0.16000 Eigenvalues --- 0.22527 0.28188 0.33685 0.33963 0.35215 Eigenvalues --- 0.36262 0.37435 0.37636 0.42839 0.45221 Eigenvalues --- 0.57560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.87591466D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85597 0.14403 Iteration 1 RMS(Cart)= 0.00036439 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00013 0.00017 0.00016 0.00034 2.70408 R2 2.62207 0.00007 0.00023 -0.00017 0.00006 2.62212 R3 2.07705 0.00000 -0.00026 0.00026 0.00000 2.07705 R4 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07709 R5 2.70376 0.00013 0.00018 0.00016 0.00033 2.70409 R6 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R7 2.03765 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R8 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R9 2.03765 -0.00002 0.00017 -0.00023 -0.00007 2.03758 A1 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A2 1.91383 0.00008 0.00007 0.00000 0.00007 1.91389 A3 1.91382 0.00008 0.00007 0.00001 0.00008 1.91389 A4 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A5 1.92452 0.00005 0.00016 0.00066 0.00082 1.92533 A6 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A7 1.91381 0.00008 0.00007 0.00000 0.00007 1.91389 A8 1.83683 0.00024 0.00023 0.00058 0.00082 1.83765 A9 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A10 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A11 2.31404 -0.00002 0.00030 -0.00040 -0.00010 2.31394 A12 1.93375 -0.00006 -0.00001 -0.00022 -0.00024 1.93352 A13 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A14 2.31405 -0.00002 0.00030 -0.00041 -0.00010 2.31395 D1 2.08441 -0.00008 -0.00015 -0.00035 -0.00051 2.08390 D2 -2.08332 0.00008 0.00013 0.00047 0.00059 -2.08273 D3 0.00054 0.00000 -0.00001 0.00005 0.00004 0.00059 D4 -0.00037 0.00000 0.00002 0.00000 0.00002 -0.00035 D5 3.14131 0.00000 0.00001 -0.00002 -0.00001 3.14130 D6 -0.00052 0.00000 0.00000 -0.00009 -0.00008 -0.00060 D7 -2.08439 0.00008 0.00015 0.00033 0.00047 -2.08392 D8 2.08335 -0.00008 -0.00013 -0.00050 -0.00063 2.08272 D9 -3.14135 0.00000 0.00000 0.00005 0.00005 -3.14130 D10 0.00030 0.00000 0.00001 0.00009 0.00010 0.00039 D11 0.00005 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 D12 3.14153 0.00000 0.00000 -0.00004 -0.00004 3.14149 D13 -3.14148 0.00000 -0.00001 -0.00001 -0.00002 -3.14150 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.347057D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4308 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2431 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6541 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.6536 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.9219 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2668 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6532 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6535 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2427 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6188 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7964 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5848 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7959 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6186 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5855 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.4278 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3655 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) 0.0312 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -0.0213 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9839 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) -0.0297 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.4269 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3671 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) -179.986 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.017 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) 0.0028 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 179.9964 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) -179.9936 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.314298 1.156849 0.000252 2 6 0 -1.155782 -0.000290 -0.000084 3 1 0 -1.784431 -0.000488 0.901513 4 1 0 -1.783812 -0.000412 -0.902134 5 8 0 -0.313728 -1.157026 0.000164 6 6 0 0.983285 -0.664070 -0.000060 7 1 0 1.777372 -1.393526 -0.000158 8 6 0 0.982963 0.664533 -0.000045 9 1 0 1.776686 1.394384 -0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430758 0.000000 3 H 2.076774 1.099125 0.000000 4 H 2.076782 1.099143 1.803647 0.000000 5 O 2.313875 1.430766 2.076770 2.076787 0.000000 6 C 2.235950 2.239691 2.985537 2.985131 1.387534 7 H 3.298408 3.247229 3.929377 3.928912 2.104431 8 C 1.387538 2.239692 2.985554 2.985123 2.235953 9 H 2.104433 3.247227 3.929399 3.928894 3.298412 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206058 0.000000 9 H 2.206063 2.787909 1.078275 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 0.309395 1.156936 -0.000218 2 6 0 1.151161 0.000001 0.000118 3 1 0 1.779810 -0.000044 -0.901479 4 1 0 1.779191 0.000033 0.902168 5 8 0 0.309389 -1.156939 -0.000130 6 6 0 -0.987745 -0.664300 0.000094 7 1 0 -1.781653 -1.393949 0.000192 8 6 0 -0.987746 0.664303 0.000079 9 1 0 -1.781647 1.393960 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975246 8.5707477 4.4927801 ********************************************************************** 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 0.11206 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 -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 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 1.97313 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 2.73094 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 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 8.165642 0.263304 -0.042472 -0.042511 -0.040069 -0.044222 2 C 0.263304 4.648230 0.362041 0.362008 0.263300 -0.059904 3 H -0.042472 0.362041 0.638844 -0.072934 -0.042471 0.005251 4 H -0.042511 0.362008 -0.072934 0.638990 -0.042511 0.005257 5 O -0.040069 0.263300 -0.042471 -0.042511 8.165645 0.249932 6 C -0.044222 -0.059904 0.005251 0.005257 0.249932 4.815477 7 H 0.002725 0.006326 -0.000162 -0.000162 -0.034933 0.372818 8 C 0.249931 -0.059905 0.005252 0.005256 -0.044222 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041709 7 8 9 1 O 0.002725 0.249931 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000162 0.005252 -0.000162 4 H -0.000162 0.005256 -0.000162 5 O -0.034933 -0.044222 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529375 -0.041709 0.000813 8 C -0.041709 4.815482 0.372818 9 H 0.000813 0.372818 0.529374 Mulliken charges: 1 1 O -0.477396 2 C 0.208273 3 H 0.146814 4 H 0.146770 5 O -0.477397 6 C 0.061560 7 H 0.164909 8 C 0.061558 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477396 2 C 0.501856 5 O -0.477397 6 C 0.226469 8 C 0.226468 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0001 ZZZ= -0.0018 XYY= -6.3306 XXY= 0.0000 XXZ= -0.0007 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5169 YYYY= -155.9853 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= -0.0037 YYYX= -0.0001 YYYZ= 0.0019 ZZZX= 0.0025 ZZZY= 0.0018 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.773464715303D+02 E-N=-9.797045755775D+02 KE= 2.647843075852D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\17-Nov-2 017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine\\Title Card Required\\0,1\O,-0.314298414,1.1568492033,0.000252017 8\C,-1.1557822087,-0.000290422,-0.0000840111\H,-1.7844309884,-0.000488 4847,0.9015131448\H,-1.7838115845,-0.0004116658,-0.9021337806\O,-0.313 7283814,-1.1570255428,0.0001643324\C,0.9832854979,-0.6640701438,-0.000 0596682\H,1.7773715426,-1.3935255876,-0.000157665\C,0.9829629131,0.664 5330018,-0.0000451822\H,1.7766856233,1.3943836416,-0.000128188\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-267.1102186\RMSD=6.429e-09\RMSF=1.530 e-04\Dipole=0.2301181,0.000058,-0.0002527\Quadrupole=3.495669,-2.29630 57,-1.1993634,0.0014292,-0.0003286,-0.0001258\PG=C01 [X(C3H4O2)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 3 minutes 34.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:16:23 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,-0.314298414,1.1568492033,0.0002520178 C,0,-1.1557822087,-0.000290422,-0.0000840111 H,0,-1.7844309884,-0.0004884847,0.9015131448 H,0,-1.7838115845,-0.0004116658,-0.9021337806 O,0,-0.3137283814,-1.1570255428,0.0001643324 C,0,0.9832854979,-0.6640701438,-0.0000596682 H,0,1.7773715426,-1.3935255876,-0.000157665 C,0,0.9829629131,0.6645330018,-0.0000451822 H,0,1.7766856233,1.3943836416,-0.000128188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4308 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0783 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3286 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.2431 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 109.6541 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.6536 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.9219 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 110.2668 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 109.6532 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 109.6535 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 105.2427 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 116.6188 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 110.7964 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.5848 calculate D2E/DX2 analytically ! ! A12 A(1,8,6) 110.7959 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 116.6186 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.5855 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 119.4278 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -119.3655 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 0.0312 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) -0.0213 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9839 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,6) -0.0297 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,6) -119.4269 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,6) 119.3671 calculate D2E/DX2 analytically ! ! D9 D(2,5,6,7) -179.986 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,8) 0.017 calculate D2E/DX2 analytically ! ! D11 D(5,6,8,1) 0.0028 calculate D2E/DX2 analytically ! ! D12 D(5,6,8,9) 179.9964 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,1) -179.9936 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 0.0001 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 -0.314298 1.156849 0.000252 2 6 0 -1.155782 -0.000290 -0.000084 3 1 0 -1.784431 -0.000488 0.901513 4 1 0 -1.783812 -0.000412 -0.902134 5 8 0 -0.313728 -1.157026 0.000164 6 6 0 0.983285 -0.664070 -0.000060 7 1 0 1.777372 -1.393526 -0.000158 8 6 0 0.982963 0.664533 -0.000045 9 1 0 1.776686 1.394384 -0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430758 0.000000 3 H 2.076774 1.099125 0.000000 4 H 2.076782 1.099143 1.803647 0.000000 5 O 2.313875 1.430766 2.076770 2.076787 0.000000 6 C 2.235950 2.239691 2.985537 2.985131 1.387534 7 H 3.298408 3.247229 3.929377 3.928912 2.104431 8 C 1.387538 2.239692 2.985554 2.985123 2.235953 9 H 2.104433 3.247227 3.929399 3.928894 3.298412 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206058 0.000000 9 H 2.206063 2.787909 1.078275 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 0.309395 1.156936 -0.000218 2 6 0 1.151161 0.000001 0.000118 3 1 0 1.779810 -0.000044 -0.901479 4 1 0 1.779191 0.000033 0.902168 5 8 0 0.309389 -1.156939 -0.000130 6 6 0 -0.987745 -0.664300 0.000094 7 1 0 -1.781653 -1.393949 0.000192 8 6 0 -0.987746 0.664303 0.000079 9 1 0 -1.781647 1.393960 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975246 8.5707477 4.4927801 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 177.3464715303 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218588 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+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= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.25D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 0.11206 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 -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 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 1.97313 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 2.73094 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 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 8.165641 0.263305 -0.042472 -0.042511 -0.040069 -0.044222 2 C 0.263305 4.648230 0.362041 0.362008 0.263300 -0.059904 3 H -0.042472 0.362041 0.638844 -0.072934 -0.042471 0.005251 4 H -0.042511 0.362008 -0.072934 0.638990 -0.042511 0.005257 5 O -0.040069 0.263300 -0.042471 -0.042511 8.165646 0.249932 6 C -0.044222 -0.059904 0.005251 0.005257 0.249932 4.815479 7 H 0.002725 0.006326 -0.000162 -0.000162 -0.034933 0.372818 8 C 0.249931 -0.059905 0.005252 0.005256 -0.044222 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041709 7 8 9 1 O 0.002725 0.249931 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000162 0.005252 -0.000162 4 H -0.000162 0.005256 -0.000162 5 O -0.034933 -0.044222 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529375 -0.041709 0.000813 8 C -0.041709 4.815481 0.372818 9 H 0.000813 0.372818 0.529374 Mulliken charges: 1 1 O -0.477396 2 C 0.208273 3 H 0.146814 4 H 0.146770 5 O -0.477397 6 C 0.061559 7 H 0.164909 8 C 0.061558 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477396 2 C 0.501856 5 O -0.477397 6 C 0.226469 8 C 0.226468 APT charges: 1 1 O -0.631732 2 C 0.778158 3 H -0.080956 4 H -0.081051 5 O -0.631731 6 C 0.240980 7 H 0.082679 8 C 0.240973 9 H 0.082680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631732 2 C 0.616152 5 O -0.631731 6 C 0.323658 8 C 0.323653 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0006 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0001 ZZZ= -0.0018 XYY= -6.3306 XXY= 0.0000 XXZ= -0.0007 XZZ= 3.4844 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5169 YYYY= -155.9853 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= -0.0037 YYYX= -0.0001 YYYZ= 0.0019 ZZZX= 0.0025 ZZZY= 0.0018 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.773464715303D+02 E-N=-9.797045764942D+02 KE= 2.647843080034D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.670 -0.001 0.000 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 --- -110.4716 -15.3858 -1.4473 -0.0011 -0.0010 -0.0008 Low frequencies --- 10.4153 514.6134 712.6053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548341 3.9426041 24.0046372 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 -- -110.4578 514.6134 712.6053 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3514 0.0000 55.1214 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 -0.19 0.00 0.00 0.00 0.00 0.00 0.02 3 1 -0.40 0.00 -0.48 0.00 0.08 0.00 -0.02 0.00 0.01 4 1 0.40 0.00 -0.48 0.00 -0.08 0.00 0.02 0.00 0.01 5 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.02 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 0.58 0.00 0.00 0.70 8 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 9 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 0.70 4 5 6 A A A Frequencies -- 726.1054 777.3091 888.3123 Red. masses -- 8.1049 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2182 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 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 3 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 4 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 -0.05 0.00 5 8 -0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 0.16 0.00 6 6 0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 -0.34 0.00 7 1 -0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 -0.31 0.00 8 6 0.17 0.02 0.00 0.00 0.00 -0.10 0.22 -0.34 0.00 9 1 -0.18 -0.35 0.00 0.00 0.00 0.70 0.28 -0.31 0.00 7 8 9 A A A Frequencies -- 943.4985 1014.5063 1018.8755 Red. masses -- 3.3715 5.5100 5.6541 Frc consts -- 1.7683 3.3413 3.4582 IR Inten -- 105.1349 11.5157 8.7423 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 0.00 0.31 0.00 0.00 -0.20 0.00 0.49 0.00 0.00 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 5 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 6 6 -0.06 0.04 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 7 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.30 0.03 0.00 8 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 9 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 10 11 12 A A A Frequencies -- 1130.7469 1153.3990 1204.0788 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9338 10.8207 0.0000 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 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 3 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 4 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 5 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 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 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1212.9360 1312.9073 1471.5146 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7009 2.1016 9.0085 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 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 3 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 -0.66 0.00 4 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 5 8 0.18 0.02 0.00 0.02 0.03 0.00 0.05 -0.02 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 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 0.06 0.04 0.00 9 1 -0.51 -0.42 0.00 0.41 0.47 0.00 -0.12 -0.17 0.00 16 17 18 A A A Frequencies -- 1580.4839 1711.0002 3015.4337 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6752 33.6414 103.5400 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 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 3 1 0.57 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 4 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 5 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 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 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9216 3302.3254 3327.8382 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5830 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 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.48 0.00 -0.51 -0.48 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 0.00 0.05 -0.05 0.00 9 1 0.00 0.00 0.00 -0.52 0.48 0.00 -0.51 0.48 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 -- 202.83633 210.56987 401.69810 X 0.00001 1.00000 0.00004 Y 1.00000 -0.00001 0.00003 Z -0.00003 -0.00004 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 8.57075 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (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 4338.53 4391.03 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 0.438194D-19 -19.358333 -44.574210 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389004D-31 -31.410046 -72.324303 Vib (Bot) 1 0.315207D+00 -0.501404 -1.154526 Vib (V=0) 0.125951D+01 0.100201 0.230721 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 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000180558 -0.000161229 0.000000137 2 6 -0.000694137 -0.000002884 -0.000000512 3 1 0.000049912 0.000001148 0.000031160 4 1 0.000050046 -0.000000395 -0.000032737 5 8 0.000178359 0.000163639 0.000003964 6 6 0.000100675 -0.000019078 -0.000003874 7 1 0.000018662 0.000047978 -0.000000762 8 6 0.000097031 0.000019396 0.000002033 9 1 0.000018893 -0.000048575 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694137 RMS 0.000152965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367142 RMS 0.000102454 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 --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D3 D6 D2 D8 D1 1 0.36933 -0.36933 0.36919 -0.36918 0.36914 D7 D4 D10 D5 D9 1 -0.36914 -0.23244 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 42.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040471 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R2 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R3 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07694 R4 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 R5 2.70376 0.00013 0.00000 0.00046 0.00046 2.70421 R6 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R7 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R8 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R9 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 A1 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A2 1.91383 0.00008 0.00000 0.00002 0.00002 1.91384 A3 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A4 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A5 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A6 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A7 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A8 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A9 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A10 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A11 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A12 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A13 2.03538 0.00008 0.00000 0.00038 0.00038 2.03575 A14 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 D1 2.08441 -0.00008 0.00000 -0.00013 -0.00013 2.08428 D2 -2.08332 0.00008 0.00000 0.00115 0.00115 -2.08217 D3 0.00054 0.00000 0.00000 0.00051 0.00051 0.00106 D4 -0.00037 0.00000 0.00000 -0.00029 -0.00030 -0.00067 D5 3.14131 0.00000 0.00000 -0.00024 -0.00024 3.14107 D6 -0.00052 0.00000 0.00000 -0.00054 -0.00054 -0.00106 D7 -2.08439 0.00008 0.00000 0.00011 0.00011 -2.08428 D8 2.08335 -0.00008 0.00000 -0.00118 -0.00118 2.08217 D9 -3.14135 0.00000 0.00000 0.00028 0.00028 -3.14107 D10 0.00030 0.00000 0.00000 0.00037 0.00037 0.00067 D11 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D12 3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14142 D13 -3.14148 0.00000 0.00000 0.00006 0.00006 -3.14142 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-6.549528D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4308 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2431 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6541 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.6536 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.9219 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2668 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6532 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6535 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2427 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6188 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7964 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5848 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7959 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6186 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5855 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.4278 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3655 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) 0.0312 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -0.0213 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9839 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) -0.0297 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.4269 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3671 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) -179.986 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.017 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) 0.0028 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 179.9964 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) -179.9936 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 4 minutes 44.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:17:00 2017.