Entering Gaussian System, Link 0=g09 Input=ETOH-DON-H12.com Output=ETOH-DON-H12.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107757/Gau-12059.inp -scrdir=/scratch/cmayne2/107757/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.01 8-May-2009 31-Aug-2015 ****************************************** %chk=ETOH-DON-H12.chk %nproc=1 Will use up to 1 processors via shared memory. %mem=1GB -------------------------------------------------------------- # HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient -------------------------------------------------------------- 1/6=100,10=7,18=40,38=1/1,3; 2/9=2000,12=2,17=6,18=5,29=3,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/6=100,10=7,18=40/3(2); 2/9=2000,29=3/2; 99//99; 2/9=2000,29=3/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,18=40/3(-5); 2/9=2000,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------- simtype="Geometry optimization" ETOH-DON-H12 --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 -0.029 0.004 -0.005 H2 -0.497 0.933 0.338 H3 -0.347 -0.799 0.666 H4 -0.392 -0.212 -1.012 C5 1.485 0.138 -0.017 H6 1.862 0.344 0.995 H7 1.949 -0.791 -0.356 O8 1.933 1.133 -0.94 H9 1.574 1.984 -0.636 x H3 1. C1 90. C5 dih 0 Ow H3 rAH x 90. C1 180. 0 H1w Ow 0.9572 H3 127.74 x 0. 0 H2w Ow 0.9572 H3 127.74 x 180. 0 Variables: rAH 2. dih 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.0 estimate D2E/DX2 ! ! dih 0.0 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 0.000( 30) 0 11 10 O 3 2.000000( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.608397 -0.987111 0.893665 11 8 0 -0.928514 -2.267414 1.893030 12 1 0 -0.375675 -2.839963 2.424809 13 1 0 -1.822051 -2.555182 2.080147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.284183 1.000000 2.287608 1.692223 11 O 3.093697 3.584267 2.000000 3.598857 3.906313 12 H 3.756632 4.313321 2.694394 4.326443 4.277009 13 H 3.756632 4.118039 2.694394 4.134842 4.752666 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 1.831296 1.843187 3.100286 3.478472 0.000000 11 O 3.925927 3.939292 5.270402 5.543743 2.236068 12 H 4.145982 4.163564 5.695292 6.036589 2.597279 13 H 4.811967 4.823689 6.068309 6.286079 3.126286 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099482 0.722184 -0.034285 2 1 0 0.271570 1.374325 0.828740 3 1 0 -0.950111 0.415149 -0.018246 4 1 0 0.285499 1.298664 -0.942879 5 6 0 1.022160 -0.484794 0.012245 6 1 0 0.834657 -1.078917 0.918097 7 1 0 0.845794 -1.135027 -0.847610 8 8 0 2.400080 -0.116576 -0.079468 9 1 0 2.601205 0.426160 0.701867 10 8 0 -2.869460 -0.146314 0.011084 11 1 0 -3.218941 -1.036636 0.048777 12 1 0 -3.644491 0.415058 -0.009426 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9806302 1.8493595 1.7619747 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 125.3447328170 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.081900385 A.U. after 12 cycles Convg = 0.8717D-08 -V/T = 2.0022 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57632 -20.54204 -11.25797 -11.18808 -1.35893 Alpha occ. eigenvalues -- -1.33229 -0.98827 -0.82428 -0.72318 -0.66451 Alpha occ. eigenvalues -- -0.61816 -0.58956 -0.57292 -0.52091 -0.51435 Alpha occ. eigenvalues -- -0.48901 -0.46006 -0.42065 Alpha virt. eigenvalues -- 0.19650 0.23895 0.28983 0.29325 0.31045 Alpha virt. eigenvalues -- 0.32348 0.35861 0.41570 0.44020 0.44110 Alpha virt. eigenvalues -- 0.74439 0.77202 0.80945 0.82831 0.91481 Alpha virt. eigenvalues -- 0.93250 1.01900 1.08568 1.13923 1.15092 Alpha virt. eigenvalues -- 1.15821 1.17724 1.20226 1.20471 1.20990 Alpha virt. eigenvalues -- 1.26680 1.29328 1.31971 1.36830 1.41944 Alpha virt. eigenvalues -- 1.43980 1.57265 1.65987 1.74200 1.81313 Alpha virt. eigenvalues -- 1.85928 2.01644 2.04823 2.05859 2.12668 Alpha virt. eigenvalues -- 2.19346 2.24200 2.29653 2.43296 2.49095 Alpha virt. eigenvalues -- 2.56394 2.61371 2.64705 2.72046 2.76996 Alpha virt. eigenvalues -- 2.86723 2.93004 3.01147 3.20548 4.07477 Alpha virt. eigenvalues -- 4.17336 4.65153 4.86562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219119 0.381212 0.374907 0.384965 0.346899 -0.054074 2 H 0.381212 0.578296 -0.023051 -0.030983 -0.037856 -0.004597 3 H 0.374907 -0.023051 0.447013 -0.020436 -0.029365 0.001242 4 H 0.384965 -0.030983 -0.020436 0.541716 -0.036651 0.004875 5 C 0.346899 -0.037856 -0.029365 -0.036651 4.755554 0.396686 6 H -0.054074 -0.004597 0.001242 0.004875 0.396686 0.604775 7 H -0.043928 0.004417 -0.000837 -0.004563 0.407334 -0.039023 8 O -0.051739 -0.000946 0.002844 0.001648 0.214507 -0.036878 9 H -0.003483 0.003732 -0.000036 -0.000414 -0.027643 -0.004804 10 O -0.013382 0.000283 -0.002979 0.000230 0.000301 0.000034 11 H 0.000635 -0.000015 0.000732 -0.000012 -0.000017 0.000001 12 H 0.000686 -0.000025 0.000653 -0.000021 -0.000012 -0.000001 7 8 9 10 11 12 1 C -0.043928 -0.051739 -0.003483 -0.013382 0.000635 0.000686 2 H 0.004417 -0.000946 0.003732 0.000283 -0.000015 -0.000025 3 H -0.000837 0.002844 -0.000036 -0.002979 0.000732 0.000653 4 H -0.004563 0.001648 -0.000414 0.000230 -0.000012 -0.000021 5 C 0.407334 0.214507 -0.027643 0.000301 -0.000017 -0.000012 6 H -0.039023 -0.036878 -0.004804 0.000034 0.000001 -0.000001 7 H 0.547603 -0.038724 0.006005 0.000059 -0.000002 -0.000001 8 O -0.038724 8.394663 0.255825 0.000000 0.000000 0.000000 9 H 0.006005 0.255825 0.344831 0.000000 0.000000 0.000000 10 O 0.000059 0.000000 0.000000 8.354893 0.263054 0.263456 11 H -0.000002 0.000000 0.000000 0.263054 0.312731 -0.017063 12 H -0.000001 0.000000 0.000000 0.263456 -0.017063 0.311478 Mulliken atomic charges: 1 1 C -0.541818 2 H 0.129533 3 H 0.249314 4 H 0.159646 5 C 0.010261 6 H 0.131762 7 H 0.161659 8 O -0.741200 9 H 0.425986 10 O -0.865948 11 H 0.439956 12 H 0.440850 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003326 5 C 0.303682 8 O -0.315214 10 O 0.014858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 647.5804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1010 Y= -0.1959 Z= 1.3514 Tot= 4.3224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1315 YY= -24.1079 ZZ= -26.1935 XY= 4.1134 XZ= 3.8199 YZ= 0.7038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3461 YY= -1.6303 ZZ= -3.7158 XY= 4.1134 XZ= 3.8199 YZ= 0.7038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.5521 YYY= -4.2752 ZZZ= 0.9026 XYY= -9.8778 XXY= 2.0948 XXZ= 11.2232 XZZ= 2.3937 YZZ= -0.1319 YYZ= 0.1979 XYZ= 2.5079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.2021 YYYY= -79.5512 ZZZZ= -38.4549 XXXY= 35.5303 XXXZ= 28.6884 YYYX= 11.1234 YYYZ= 0.6667 ZZZX= 3.1133 ZZZY= 0.7391 XXYY= -88.9362 XXZZ= -109.5964 YYZZ= -18.4772 XXYZ= 3.9643 YYXZ= 0.4428 ZZXY= 2.0290 N-N= 1.253447328170D+02 E-N=-7.931578025018D+02 KE= 2.295874790121D+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 -0.003536951 -0.002362474 0.001921855 2 1 0.001912280 -0.003105790 -0.002487606 3 1 0.004130089 0.010496048 -0.008918305 4 1 0.001347429 0.001979683 0.004018621 5 6 0.007638555 0.002640342 -0.007975858 6 1 -0.001681201 -0.000053330 -0.007817833 7 1 -0.003156568 0.005726007 0.002865655 8 8 -0.014280787 0.013697312 0.022353338 9 1 0.010369423 -0.021432433 -0.010374752 10 8 -0.006741963 -0.017875467 0.015237098 11 1 -0.004357202 0.006285542 -0.005830703 12 1 0.008356895 0.004004559 -0.002991512 ------------------------------------------------------------------- Cartesian Forces: Max 0.022353338 RMS 0.008919349 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003756( 1) -0.002314( 14) 0.001876( 27) 2 H 0.001912( 2) -0.003106( 15) -0.002488( 28) 3 H 0.001607( 3) 0.002862( 16) -0.002457( 29) 4 H 0.001347( 4) 0.001980( 17) 0.004019( 30) 5 C 0.007639( 5) 0.002640( 18) -0.007976( 31) 6 H -0.001681( 6) -0.000053( 19) -0.007818( 32) 7 H -0.003157( 7) 0.005726( 20) 0.002866( 33) 8 O -0.014281( 8) 0.013697( 21) 0.022353( 34) 9 H 0.010369( 9) -0.021432( 22) -0.010375( 35) X 3 0.000000( 10) 1 -0.000474( 23) 5 -0.000001( 36) 0 10 O 3 0.010302( 11) 10 -0.000474( 24) 1 -0.000016( 37) 0 11 H 11 -0.009516( 12) 3 -0.002518( 25) 10 -0.000119( 38) 0 12 H 11 -0.009590( 13) 3 -0.003055( 26) 10 0.000117( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022353338 RMS 0.007503090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: rAH dih rAH 0.04307 dih 0.00000 0.00000 Eigenvalues --- 0.00000 0.04307 RFO step: Lambda=-2.33759029D-03 EMin= 9.70843076D-18 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.01030 0.00000 0.22690 0.22690 4.00635 dih 0.00000 0.00000 0.00000 -0.00061 -0.00061 -0.00061 Item Value Threshold Converged? Maximum Force 0.010302 0.000450 NO RMS Force 0.007285 0.000300 NO Maximum Displacement 0.226902 0.001800 NO RMS Displacement 0.160445 0.001200 NO Predicted change in Energy=-1.228971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -0.035( 30) 0 11 10 O 3 2.120072( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.608428 -0.987508 0.893204 11 8 0 -0.963425 -2.355571 1.966696 12 1 0 -0.410563 -2.928421 2.498126 13 1 0 -1.856986 -2.643038 2.154161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.284420 1.000000 2.287372 1.692223 11 O 3.213769 3.699311 2.120072 3.714035 4.018424 12 H 3.874316 4.425403 2.809833 4.438499 4.395675 13 H 3.874316 4.235098 2.809833 4.252142 4.859731 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 1.831589 1.842894 3.100272 3.478600 0.000000 11 O 4.026773 4.040423 5.385934 5.660780 2.344078 12 H 4.258247 4.275762 5.814477 6.155738 2.716847 13 H 4.908860 4.921025 6.180315 6.400480 3.226308 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137731 0.730427 -0.034166 2 1 0 0.314981 1.380432 0.829425 3 1 0 -0.914446 0.432330 -0.018820 4 1 0 0.329057 1.305982 -0.942243 5 6 0 1.050076 -0.484400 0.011862 6 1 0 0.857115 -1.077583 0.917185 7 1 0 0.868563 -1.132463 -0.848560 8 8 0 2.431122 -0.127862 -0.078967 9 1 0 2.636514 0.412556 0.702865 10 8 0 -2.954033 -0.145515 0.010927 11 1 0 -3.311102 -1.032875 0.047336 12 1 0 -3.724244 0.422470 -0.009041 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7471085 1.7682748 1.6870511 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 124.2982980773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.083753201 A.U. after 10 cycles Convg = 0.4382D-08 -V/T = 2.0022 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 -0.003766156 -0.002388187 0.001932209 2 1 0.001867895 -0.003430348 -0.002393355 3 1 0.003299455 0.008362420 -0.007140252 4 1 0.001283146 0.001815685 0.004290156 5 6 0.008167761 0.002428085 -0.007750763 6 1 -0.001750483 -0.000081245 -0.007884915 7 1 -0.003214883 0.005767894 0.002901612 8 8 -0.014712598 0.013545851 0.022460668 9 1 0.010441879 -0.021358473 -0.010384181 10 8 -0.005726861 -0.015205078 0.012991898 11 1 -0.004476496 0.006460416 -0.005979812 12 1 0.008587340 0.004082980 -0.003043264 ------------------------------------------------------------------- Cartesian Forces: Max 0.022460668 RMS 0.008591294 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003982( 1) -0.002345( 14) 0.001882( 27) 2 H 0.001868( 2) -0.003430( 15) -0.002393( 28) 3 H 0.001899( 3) 0.003658( 16) -0.003120( 29) 4 H 0.001283( 4) 0.001816( 17) 0.004290( 30) 5 C 0.008168( 5) 0.002427( 18) -0.007752( 31) 6 H -0.001750( 6) -0.000081( 19) -0.007885( 32) 7 H -0.003215( 7) 0.005768( 20) 0.002902( 33) 8 O -0.014713( 8) 0.013546( 21) 0.022461( 34) 9 H 0.010442( 9) -0.021358( 22) -0.010384( 35) X 3 0.000000( 10) 1 -0.000466( 23) 5 -0.000003( 36) 0 10 O 3 0.006327( 11) 10 -0.000466( 24) 1 0.000001( 37) 0 11 H 11 -0.009772( 12) 3 -0.002583( 25) 10 -0.000114( 38) 0 12 H 11 -0.009839( 13) 3 -0.003064( 26) 10 0.000111( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022460668 RMS 0.007463134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.85D-03 DEPred=-1.23D-03 R= 1.51D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8071D-01 Trust test= 1.51D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.01752 dih 0.00004 0.00000 Eigenvalues --- 0.00000 0.01752 RFO step: Lambda=-9.59420252D-06 EMin=-9.32221443D-08 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -9.55D-06. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.00635 0.00633 0.45380 0.00107 0.45487 4.46123 dih -0.00061 0.00000 -0.00122 -0.50454 -0.50575 -0.50636 Item Value Threshold Converged? Maximum Force 0.006327 0.000450 NO RMS Force 0.004474 0.000300 NO Maximum Displacement 0.505755 0.001800 NO RMS Displacement 0.480986 0.001200 NO Predicted change in Energy=-1.075783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -29.012( 30) 0 11 10 O 3 2.360779( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.513604 -1.279893 0.498362 11 8 0 -1.033413 -2.532300 2.114374 12 1 0 -0.552328 -3.326471 2.346928 13 1 0 -1.855196 -2.598446 2.600716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.438018 1.000000 2.059540 1.794333 11 O 3.454477 3.930846 2.360779 3.945810 4.244486 12 H 4.110654 4.709772 3.042333 4.583452 4.662770 13 H 4.110654 4.408593 3.042333 4.570316 5.049504 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.168375 1.740492 3.147320 3.614446 0.000000 11 O 4.231964 4.246135 5.618116 5.895772 2.563841 12 H 4.596634 4.471138 6.071872 6.451374 2.956668 13 H 5.005383 5.145963 6.388332 6.575297 3.430698 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214233 0.742263 -0.075415 2 1 0 0.400651 1.435517 0.751847 3 1 0 -0.842666 0.462446 -0.046404 4 1 0 0.416298 1.264212 -1.013078 5 6 0 1.106671 -0.482784 0.039084 6 1 0 0.902690 -1.022456 0.974954 7 1 0 0.916017 -1.173857 -0.785129 8 8 0 2.493462 -0.154042 -0.067681 9 1 0 2.706368 0.424883 0.683994 10 8 0 -3.124014 -0.141549 0.016217 11 1 0 -3.520750 -0.963061 -0.273524 12 1 0 -3.859617 0.380173 0.337039 --------------------------------------------------------------------- Rotational constants (GHZ): 23.2971468 1.6183647 1.5502443 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.3873784403 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.085567471 A.U. after 13 cycles Convg = 0.4480D-08 -V/T = 2.0023 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 -0.003875763 -0.002037360 0.001495606 2 1 0.001791492 -0.003864821 -0.002261878 3 1 0.002398636 0.006011483 -0.005191359 4 1 0.001130010 0.001591619 0.004708782 5 6 0.008972860 0.002240032 -0.007254745 6 1 -0.001869497 -0.000175635 -0.008031502 7 1 -0.003264902 0.005821858 0.002940928 8 8 -0.015361742 0.013302730 0.022567164 9 1 0.010562109 -0.021252976 -0.010391401 10 8 -0.004716336 -0.012502731 0.010688457 11 1 -0.003939827 0.008749407 -0.003431482 12 1 0.008172961 0.002116392 -0.005838571 ------------------------------------------------------------------- Cartesian Forces: Max 0.022567164 RMS 0.008323931 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004093( 1) -0.002001( 14) 0.001436( 27) 2 H 0.001791( 2) -0.003865( 15) -0.002262( 28) 3 H 0.002132( 3) 0.004348( 16) -0.003702( 29) 4 H 0.001130( 4) 0.001592( 17) 0.004709( 30) 5 C 0.008974( 5) 0.002230( 18) -0.007266( 31) 6 H -0.001869( 6) -0.000176( 19) -0.008032( 32) 7 H -0.003265( 7) 0.005822( 20) 0.002941( 33) 8 O -0.015362( 8) 0.013303( 21) 0.022567( 34) 9 H 0.010562( 9) -0.021253( 22) -0.010391( 35) X 3 0.000000( 10) 1 -0.000381( 23) 5 -0.000040( 36) 0 10 O 3 0.002213( 11) 10 -0.000381( 24) 1 0.000287( 37) 0 11 H 11 -0.010073( 12) 3 -0.002786( 25) 10 -0.000146( 38) 0 12 H 11 -0.010129( 13) 3 -0.003002( 26) 10 0.000106( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022567164 RMS 0.007490766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 DE= -1.81D-03 DEPred=-1.08D-03 R= 1.69D+00 SS= 1.41D+00 RLast= 6.80D-01 DXNew= 8.4853D-01 2.0407D+00 Trust test= 1.69D+00 RLast= 6.80D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.01752 dih 0.00004 0.00000 Linear search step of 1.360 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.46123 0.00221 0.90974 0.00000 0.90974 5.37097 dih -0.50636 -0.00004 -1.01151 0.00000 -1.01151 -1.51787 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 1.011509 0.001800 NO RMS Displacement 0.961973 0.001200 NO Predicted change in Energy=-5.161378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -86.968( 30) 0 11 10 O 3 2.842195( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.244789 -1.460383 -0.077051 11 8 0 -1.173388 -2.885759 2.409730 12 1 0 -1.266368 -3.816552 2.206725 13 1 0 -1.421106 -2.815283 3.331630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.442163 1.000000 1.566608 2.355972 11 O 3.935892 4.396872 2.842195 4.412232 4.700974 12 H 4.584694 5.161618 3.510653 4.910957 5.305983 13 H 4.584694 4.885225 3.510653 5.167520 5.327350 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.973828 2.310540 3.494722 3.934996 0.000000 11 O 4.652567 4.667610 6.084468 6.367037 3.012984 12 H 5.344638 5.104910 6.681010 7.056569 3.436682 13 H 5.120517 5.390172 6.714596 6.909839 3.852089 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365407 0.768978 -0.047605 2 1 0 0.569382 1.423275 0.806797 3 1 0 -0.699028 0.518225 -0.031015 4 1 0 0.584291 1.321838 -0.963524 5 6 0 1.222669 -0.484394 0.019151 6 1 0 1.001372 -1.054832 0.932572 7 1 0 1.014513 -1.136515 -0.832123 8 8 0 2.618424 -0.191016 -0.072790 9 1 0 2.845828 0.351343 0.701570 10 8 0 -3.465179 -0.133406 0.012099 11 1 0 -4.028161 -0.348194 -0.731641 12 1 0 -4.042610 -0.187268 0.773613 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5192363 1.3648908 1.3198689 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.1713033040 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086246192 A.U. after 13 cycles Convg = 0.6327D-08 -V/T = 2.0023 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 -0.003807732 -0.000968657 0.000702720 2 1 0.001633542 -0.004413547 -0.002127197 3 1 0.001828984 0.004490949 -0.003904221 4 1 0.000989369 0.001340316 0.005090865 5 6 0.010001156 0.001826425 -0.007051117 6 1 -0.001943167 -0.000223711 -0.008129631 7 1 -0.003362914 0.005918247 0.003072536 8 8 -0.016161582 0.013022317 0.022812527 9 1 0.010703304 -0.021102630 -0.010427657 10 8 -0.004209430 -0.010945469 0.009317993 11 1 0.001440714 0.010315032 0.000646205 12 1 0.002887757 0.000740730 -0.010003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.022812527 RMS 0.008250956 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003981( 1) -0.000933( 14) 0.000663( 27) 2 H 0.001634( 2) -0.004414( 15) -0.002127( 28) 3 H 0.002122( 3) 0.004565( 16) -0.003904( 29) 4 H 0.000989( 4) 0.001340( 17) 0.005091( 30) 5 C 0.010001( 5) 0.001827( 18) -0.007050( 31) 6 H -0.001943( 6) -0.000224( 19) -0.008130( 32) 7 H -0.003363( 7) 0.005918( 20) 0.003073( 33) 8 O -0.016162( 8) 0.013022( 21) 0.022813( 34) 9 H 0.010703( 9) -0.021103( 22) -0.010428( 35) X 3 0.000000( 10) 1 -0.000028( 23) 5 0.000003( 36) 0 10 O 3 -0.000139( 11) 10 -0.000028( 24) 1 0.000374( 37) 0 11 H 11 -0.010307( 12) 3 -0.002943( 25) 10 -0.000055( 38) 0 12 H 11 -0.010327( 13) 3 -0.002744( 26) 10 0.000058( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022812527 RMS 0.007580208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 The second derivative matrix: rAH dih rAH 0.01752 dih 0.00004 0.00000 Eigenvalues --- 0.00000 0.01752 RFO step: Lambda=-1.03018523D-04 EMin=-9.32221443D-08 Quartic linear search produced a step of -0.14843. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.37097 -0.00014 -0.13503 0.00374 -0.13129 5.23968 dih -1.51787 0.00000 0.15014 0.84852 0.99866 -0.51922 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.998657 0.001800 NO RMS Displacement 0.712234 0.001200 NO Predicted change in Energy=-1.245147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -29.749( 30) 0 11 10 O 3 2.772718( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.508159 -1.286013 0.488458 11 8 0 -1.153187 -2.834748 2.367105 12 1 0 -0.676223 -3.633551 2.592162 13 1 0 -1.970849 -2.896262 2.860943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.440697 1.000000 2.053086 1.799311 11 O 3.866415 4.329408 2.772718 4.344716 4.634783 12 H 4.516185 5.095759 3.442843 4.977728 5.069833 13 H 4.516185 4.816713 3.442843 4.969680 5.425145 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.178626 1.741887 3.149966 3.618481 0.000000 11 O 4.591129 4.606058 6.017019 6.298930 2.947535 12 H 4.981407 4.864520 6.481067 6.858674 3.367383 13 H 5.354603 5.490543 6.776589 6.972196 3.790392 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343082 0.763901 -0.075353 2 1 0 0.543816 1.450094 0.754441 3 1 0 -0.720181 0.508983 -0.049629 4 1 0 0.559613 1.283742 -1.010957 5 6 0 1.206137 -0.482174 0.037472 6 1 0 0.987277 -1.019683 0.971224 7 1 0 1.001212 -1.166096 -0.789277 8 8 0 2.600538 -0.185888 -0.065097 9 1 0 2.825238 0.385611 0.688824 10 8 0 -3.415744 -0.137280 0.015588 11 1 0 -3.832171 -0.944501 -0.286429 12 1 0 -4.138474 0.396827 0.345165 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6640654 1.4007525 1.3473420 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.5964169314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086242597 A.U. after 13 cycles Convg = 0.6621D-08 -V/T = 2.0023 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 -0.003880486 -0.001104587 0.000750890 2 1 0.001698181 -0.004346523 -0.002109121 3 1 0.001869516 0.004604251 -0.004007210 4 1 0.001030238 0.001335477 0.005068086 5 6 0.009856549 0.001968655 -0.007035843 6 1 -0.001953257 -0.000199023 -0.008110859 7 1 -0.003348108 0.005884054 0.002996844 8 8 -0.016050097 0.013007665 0.022793042 9 1 0.010684760 -0.021124231 -0.010409164 10 8 -0.004230081 -0.011058339 0.009446192 11 1 -0.003988880 0.008978984 -0.003398429 12 1 0.008311667 0.002053617 -0.005984429 ------------------------------------------------------------------- Cartesian Forces: Max 0.022793042 RMS 0.008247924 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004054( 1) -0.001082( 14) 0.000696( 27) 2 H 0.001698( 2) -0.004347( 15) -0.002109( 28) 3 H 0.002135( 3) 0.004561( 16) -0.003883( 29) 4 H 0.001030( 4) 0.001335( 17) 0.005068( 30) 5 C 0.009857( 5) 0.001964( 18) -0.007041( 31) 6 H -0.001953( 6) -0.000199( 19) -0.008111( 32) 7 H -0.003348( 7) 0.005884( 20) 0.002997( 33) 8 O -0.016050( 8) 0.013008( 21) 0.022793( 34) 9 H 0.010685( 9) -0.021124( 22) -0.010409( 35) X 3 0.000000( 10) 1 -0.000298( 23) 5 -0.000018( 36) 0 10 O 3 0.000031( 11) 10 -0.000298( 24) 1 0.000238( 37) 0 11 H 11 -0.010280( 12) 3 -0.002803( 25) 10 -0.000114( 38) 0 12 H 11 -0.010319( 13) 3 -0.002927( 26) 10 0.000095( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022793042 RMS 0.007565536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 DE= 3.59D-06 DEPred=-1.25D-04 R=-2.89D-02 Trust test=-2.89D-02 RLast= 1.01D+00 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.01752 dih 0.00004 0.00000 Eigenvalues --- 0.00000 0.01752 RFO step: Lambda=-9.64188624D-06 EMin=-9.32221443D-08 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -9.44D-06. Quartic linear search produced a step of -0.61324. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.23968 0.00003 0.08051 0.00090 0.08141 5.32109 dih -0.51922 -0.00002 -0.61242 -0.42426 -1.03668 -1.55589 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 1.036679 0.001800 NO RMS Displacement 0.735299 0.001200 NO Predicted change in Energy=-3.682970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -89.146( 30) 0 11 10 O 3 2.815799( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.281025 -1.454076 -0.086677 11 8 0 -1.165713 -2.866378 2.393535 12 1 0 -1.286122 -3.792397 2.183244 13 1 0 -1.386002 -2.800677 3.322722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.434159 1.000000 1.552834 2.378740 11 O 3.909496 4.371233 2.815799 4.386574 4.675815 12 H 4.558662 5.133909 3.484883 4.881422 5.288498 13 H 4.558662 4.862020 3.484883 5.145785 5.294546 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.999276 2.342054 3.510417 3.945027 0.000000 11 O 4.629198 4.644198 6.058837 6.341158 2.988097 12 H 5.332202 5.091381 6.661602 7.035283 3.410353 13 H 5.084958 5.356681 6.682843 6.879406 3.828617 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357235 0.768028 -0.043285 2 1 0 0.560453 1.417850 0.814705 3 1 0 -0.706861 0.515760 -0.027944 4 1 0 0.575249 1.326253 -0.956154 5 6 0 1.216186 -0.484544 0.016404 6 1 0 0.995783 -1.060335 0.926677 7 1 0 1.008785 -1.132212 -0.838446 8 8 0 2.611534 -0.188788 -0.074094 9 1 0 2.838319 0.349573 0.703232 10 8 0 -3.446447 -0.133722 0.011553 11 1 0 -4.015895 -0.317235 -0.735632 12 1 0 -4.017050 -0.220484 0.775174 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5543656 1.3771072 1.3314556 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.3298128594 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086251640 A.U. after 13 cycles Convg = 0.6346D-08 -V/T = 2.0023 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 -0.003807039 -0.001010830 0.000745155 2 1 0.001635194 -0.004395758 -0.002135464 3 1 0.001843690 0.004530526 -0.003937013 4 1 0.000994374 0.001352505 0.005074343 5 6 0.009961953 0.001826114 -0.007068325 6 1 -0.001938176 -0.000221774 -0.008124781 7 1 -0.003361416 0.005917189 0.003074291 8 8 -0.016131004 0.013040087 0.022803347 9 1 0.010697119 -0.021108229 -0.010427984 10 8 -0.004224071 -0.010988131 0.009355749 11 1 0.001703779 0.010267288 0.000705976 12 1 0.002625597 0.000791014 -0.010065293 ------------------------------------------------------------------- Cartesian Forces: Max 0.022803347 RMS 0.008252056 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003983( 1) -0.000974( 14) 0.000706( 27) 2 H 0.001635( 2) -0.004396( 15) -0.002135( 28) 3 H 0.002125( 3) 0.004563( 16) -0.003903( 29) 4 H 0.000994( 4) 0.001353( 17) 0.005074( 30) 5 C 0.009962( 5) 0.001827( 18) -0.007067( 31) 6 H -0.001938( 6) -0.000222( 19) -0.008125( 32) 7 H -0.003361( 7) 0.005917( 20) 0.003074( 33) 8 O -0.016131( 8) 0.013040( 21) 0.022803( 34) 9 H 0.010697( 9) -0.021108( 22) -0.010428( 35) X 3 0.000000( 10) 1 -0.000018( 23) 5 0.000005( 36) 0 10 O 3 -0.000084( 11) 10 -0.000018( 24) 1 0.000380( 37) 0 11 H 11 -0.010302( 12) 3 -0.002962( 25) 10 -0.000052( 38) 0 12 H 11 -0.010321( 13) 3 -0.002750( 26) 10 0.000057( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022803347 RMS 0.007577326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 DE= -5.45D-06 DEPred=-3.68D-05 R= 1.48D-01 Trust test= 1.48D-01 RLast= 6.27D-02 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.00712 dih -0.00393 -0.00001 Eigenvalues --- -0.00175 0.00886 RFO step: Lambda=-1.74824465D-03 EMin=-1.74822379D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -5.64D-06. Quartic linear search produced a step of 1.32684. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.32109 -0.00008 -0.06618 0.17193 0.10575 5.42684 dih -1.55589 0.00000 -0.05045 0.38786 0.33742 -1.21848 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.337416 0.001800 NO RMS Displacement 0.250032 0.001200 NO Predicted change in Energy=-9.339069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -69.814( 30) 0 11 10 O 3 2.871758( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.031249 -1.476188 0.034855 11 8 0 -1.181983 -2.907464 2.427867 12 1 0 -1.066017 -3.850220 2.309569 13 1 0 -1.638648 -2.825026 3.265061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.484981 1.000000 1.695056 2.172943 11 O 3.965456 4.425598 2.871758 4.440978 4.729168 12 H 4.613854 5.204812 3.539527 4.972300 5.275084 13 H 4.613854 4.898347 3.539527 5.164812 5.413744 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.754380 2.073649 3.372663 3.847470 0.000000 11 O 4.678778 4.693868 6.113183 6.396026 3.040887 12 H 5.281369 5.055138 6.662304 7.048702 3.466172 13 H 5.239317 5.488220 6.790079 6.976110 3.878421 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374440 0.768061 -0.076209 2 1 0 0.578901 1.453446 0.753344 3 1 0 -0.690333 0.519490 -0.050821 4 1 0 0.594463 1.286155 -1.011967 5 6 0 1.230013 -0.483075 0.037583 6 1 0 1.007556 -1.018823 0.971498 7 1 0 1.021373 -1.166162 -0.788927 8 8 0 2.626196 -0.195145 -0.064526 9 1 0 2.853973 0.375368 0.689218 10 8 0 -3.486144 -0.133191 0.015842 11 1 0 -3.998454 -0.585008 -0.654704 12 1 0 -4.114611 0.052312 0.713589 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4878596 1.3519284 1.3065232 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 118.9964550909 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086236391 A.U. after 13 cycles Convg = 0.3297D-08 -V/T = 2.0023 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 -0.003817481 -0.000938152 0.000634376 2 1 0.001644593 -0.004423307 -0.002111856 3 1 0.001813583 0.004449081 -0.003873088 4 1 0.000981873 0.001321481 0.005117369 5 6 0.010036268 0.001872292 -0.006989742 6 1 -0.001956109 -0.000230106 -0.008141904 7 1 -0.003358204 0.005911789 0.003051810 8 8 -0.016190158 0.012989098 0.022812637 9 1 0.010711508 -0.021099019 -0.010421865 10 8 -0.004186619 -0.010901129 0.009281671 11 1 -0.000562401 0.010415687 -0.000142639 12 1 0.004883147 0.000632285 -0.009216768 ------------------------------------------------------------------- Cartesian Forces: Max 0.022812637 RMS 0.008247340 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003991( 1) -0.000907( 14) 0.000590( 27) 2 H 0.001645( 2) -0.004423( 15) -0.002112( 28) 3 H 0.002121( 3) 0.004566( 16) -0.003904( 29) 4 H 0.000982( 4) 0.001321( 17) 0.005117( 30) 5 C 0.010036( 5) 0.001871( 18) -0.006991( 31) 6 H -0.001956( 6) -0.000230( 19) -0.008142( 32) 7 H -0.003358( 7) 0.005912( 20) 0.003052( 33) 8 O -0.016190( 8) 0.012989( 21) 0.022813( 34) 9 H 0.010712( 9) -0.021099( 22) -0.010422( 35) X 3 0.000000( 10) 1 -0.000115( 23) 5 -0.000006( 36) 0 10 O 3 -0.000195( 11) 10 -0.000115( 24) 1 0.000358( 37) 0 11 H 11 -0.010309( 12) 3 -0.002885( 25) 10 -0.000080( 38) 0 12 H 11 -0.010336( 13) 3 -0.002772( 26) 10 0.000075( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022812637 RMS 0.007580751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 7 6 DE= 1.52D-05 DEPred=-9.34D-05 R=-1.63D-01 Trust test=-1.63D-01 RLast= 3.54D-01 DXMaxT set to 2.12D-01 The second derivative matrix: rAH dih rAH 0.00581 dih -0.00256 0.00117 Eigenvalues --- 0.00003 0.00695 RFO step: Lambda=-7.25527411D-05 EMin= 3.18969948D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.42684 -0.00019 0.00000 -0.09203 -0.09203 5.33481 dih -1.21848 -0.00001 0.00000 -0.19113 -0.19113 -1.40961 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.191131 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-2.926974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -80.765( 30) 0 11 10 O 3 2.823060( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.142595 -1.473079 -0.043814 11 8 0 -1.167824 -2.871709 2.397990 12 1 0 -1.183448 -3.812113 2.220144 13 1 0 -1.492898 -2.791623 3.294731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.461829 1.000000 1.609320 2.290275 11 O 3.916757 4.378285 2.823060 4.393630 4.682734 12 H 4.565822 5.150706 3.491971 4.902444 5.265816 13 H 4.565822 4.858692 3.491971 5.139491 5.330866 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.898156 2.222040 3.450057 3.904969 0.000000 11 O 4.635623 4.650635 6.065887 6.348276 2.994940 12 H 5.296131 5.057260 6.644765 7.025383 3.417595 13 H 5.135780 5.401573 6.713598 6.903846 3.835070 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359460 0.767284 -0.059537 2 1 0 0.562709 1.435106 0.784512 3 1 0 -0.704722 0.515744 -0.039078 4 1 0 0.577853 1.305936 -0.984001 5 6 0 1.217985 -0.484018 0.026915 6 1 0 0.997198 -1.040286 0.949156 7 1 0 1.010552 -1.149618 -0.814041 8 8 0 2.613450 -0.190703 -0.069533 9 1 0 2.840247 0.363962 0.696239 10 8 0 -3.451596 -0.133532 0.013729 11 1 0 -3.995492 -0.438958 -0.712304 12 1 0 -4.047842 -0.097600 0.761681 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5464715 1.3738803 1.3281095 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.2861580644 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086250672 A.U. after 12 cycles Convg = 0.3819D-08 -V/T = 2.0023 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 -0.003808877 -0.001009455 0.000720360 2 1 0.001640392 -0.004394697 -0.002131064 3 1 0.001839431 0.004518607 -0.003929337 4 1 0.000989323 0.001347498 0.005084363 5 6 0.009970086 0.001851109 -0.007034352 6 1 -0.001943837 -0.000227217 -0.008132118 7 1 -0.003357518 0.005913902 0.003065062 8 8 -0.016138099 0.013029091 0.022797696 9 1 0.010700079 -0.021108159 -0.010425116 10 8 -0.004215943 -0.010977491 0.009346264 11 1 0.000701443 0.010397287 0.000404017 12 1 0.003623519 0.000659525 -0.009765774 ------------------------------------------------------------------- Cartesian Forces: Max 0.022797696 RMS 0.008250215 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003986( 1) -0.000974( 14) 0.000679( 27) 2 H 0.001640( 2) -0.004395( 15) -0.002131( 28) 3 H 0.002126( 3) 0.004562( 16) -0.003903( 29) 4 H 0.000989( 4) 0.001347( 17) 0.005084( 30) 5 C 0.009970( 5) 0.001851( 18) -0.007035( 31) 6 H -0.001944( 6) -0.000227( 19) -0.008132( 32) 7 H -0.003358( 7) 0.005914( 20) 0.003065( 33) 8 O -0.016138( 8) 0.013029( 21) 0.022798( 34) 9 H 0.010700( 9) -0.021108( 22) -0.010425( 35) X 3 0.000000( 10) 1 -0.000063( 23) 5 -0.000001( 36) 0 10 O 3 -0.000099( 11) 10 -0.000063( 24) 1 0.000378( 37) 0 11 H 11 -0.010301( 12) 3 -0.002938( 25) 10 -0.000066( 38) 0 12 H 11 -0.010324( 13) 3 -0.002768( 26) 10 0.000066( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022797696 RMS 0.007576632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 8 6 DE= 9.68D-07 DEPred=-2.93D-06 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.47D-01 DXMaxT set to 1.06D-01 The second derivative matrix: rAH dih rAH 0.00627 dih -0.00133 0.00024 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.33481 -0.00010 0.00000 -0.05000 -0.05000 5.28481 dih -1.40961 0.00000 0.00000 -0.00027 -0.00027 -1.40988 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.035356 0.001200 NO Predicted change in Energy=-3.812537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -80.780( 30) 0 11 10 O 3 2.796601( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.142846 -1.473058 -0.043907 11 8 0 -1.160131 -2.852283 2.381757 12 1 0 -1.175946 -3.792670 2.203841 13 1 0 -1.485014 -2.772214 3.278569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.461786 1.000000 1.609207 2.290440 11 O 3.890298 4.352592 2.796601 4.367918 4.657526 12 H 4.539732 5.125845 3.466146 4.876208 5.240509 13 H 4.539732 4.832362 3.466146 5.114524 5.305761 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.898350 2.222257 3.450168 3.905046 0.000000 11 O 4.612222 4.627191 6.040199 6.322338 2.970013 12 H 5.272803 5.032702 6.619026 6.999772 3.391204 13 H 5.111554 5.378453 6.688037 6.877717 3.811570 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351261 0.766059 -0.059595 2 1 0 0.553696 1.434329 0.784294 3 1 0 -0.712576 0.513078 -0.038967 4 1 0 0.568820 1.304818 -0.984193 5 6 0 1.211495 -0.484057 0.027018 6 1 0 0.991567 -1.040436 0.949397 7 1 0 1.004875 -1.150110 -0.813779 8 8 0 2.606550 -0.188867 -0.069645 9 1 0 2.832677 0.366263 0.695989 10 8 0 -3.432823 -0.133798 0.013778 11 1 0 -3.976430 -0.439919 -0.712178 12 1 0 -4.028987 -0.098717 0.761835 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5822149 1.3862604 1.3398016 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.4463889432 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086254203 A.U. after 8 cycles Convg = 0.7878D-08 -V/T = 2.0023 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 -0.003808216 -0.001056197 0.000759896 2 1 0.001643591 -0.004374374 -0.002139109 3 1 0.001854908 0.004560041 -0.003964365 4 1 0.000993033 0.001359771 0.005069007 5 6 0.009929215 0.001858489 -0.007042717 6 1 -0.001940000 -0.000227006 -0.008129171 7 1 -0.003354514 0.005911799 0.003064400 8 8 -0.016106490 0.013045567 0.022785575 9 1 0.010694205 -0.021114330 -0.010424630 10 8 -0.004230023 -0.011022291 0.009385604 11 1 0.000704669 0.010392231 0.000396948 12 1 0.003619621 0.000666299 -0.009761439 ------------------------------------------------------------------- Cartesian Forces: Max 0.022785575 RMS 0.008250964 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003989( 1) -0.001019( 14) 0.000718( 27) 2 H 0.001644( 2) -0.004374( 15) -0.002139( 28) 3 H 0.002129( 3) 0.004560( 16) -0.003902( 29) 4 H 0.000993( 4) 0.001360( 17) 0.005069( 30) 5 C 0.009929( 5) 0.001858( 18) -0.007043( 31) 6 H -0.001940( 6) -0.000227( 19) -0.008129( 32) 7 H -0.003355( 7) 0.005912( 20) 0.003064( 33) 8 O -0.016106( 8) 0.013046( 21) 0.022786( 34) 9 H 0.010694( 9) -0.021114( 22) -0.010425( 35) X 3 0.000000( 10) 1 -0.000065( 23) 5 -0.000001( 36) 0 10 O 3 -0.000041( 11) 10 -0.000065( 24) 1 0.000384( 37) 0 11 H 11 -0.010295( 12) 3 -0.002951( 25) 10 -0.000068( 38) 0 12 H 11 -0.010318( 13) 3 -0.002779( 26) 10 0.000067( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022785575 RMS 0.007573209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 6 9 The second derivative matrix: rAH dih rAH 0.00102 dih -0.00032 -0.00011 Eigenvalues --- -0.00020 0.00110 RFO step: Lambda=-1.95981054D-04 EMin=-1.95602565D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -2.28D-06. Quartic linear search produced a step of 0.54389. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.28481 -0.00004 -0.01973 -0.02706 -0.04679 5.23802 dih -1.40988 0.00000 0.07942 -0.10256 -0.02314 -1.43302 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.046792 0.001800 NO RMS Displacement 0.036911 0.001200 NO Predicted change in Energy=-1.204204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -82.106( 30) 0 11 10 O 3 2.771840( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.164529 -1.470999 -0.051719 11 8 0 -1.152931 -2.834103 2.366566 12 1 0 -1.185159 -3.772932 2.182736 13 1 0 -1.461402 -2.755592 3.269291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.457973 1.000000 1.599675 2.304567 11 O 3.865537 4.328555 2.771840 4.343863 4.633947 12 H 4.515319 5.101217 3.441986 4.849296 5.221492 13 H 4.515319 4.809184 3.441986 5.093421 5.277677 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.914904 2.240980 3.459694 3.911635 0.000000 11 O 4.590353 4.605281 6.016166 6.298069 2.946709 12 H 5.257854 5.015979 6.598679 6.978574 3.366507 13 H 5.081818 5.351000 6.660424 6.850452 3.789613 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343590 0.765080 -0.057241 2 1 0 0.545287 1.431099 0.788603 3 1 0 -0.719922 0.510684 -0.037225 4 1 0 0.560338 1.306857 -0.980263 5 6 0 1.205426 -0.484192 0.025549 6 1 0 0.986330 -1.043586 0.946301 7 1 0 0.999540 -1.148009 -0.817195 8 8 0 2.600090 -0.186939 -0.070419 9 1 0 2.825614 0.366202 0.696830 10 8 0 -3.415258 -0.134050 0.013501 11 1 0 -3.962621 -0.422080 -0.717023 12 1 0 -4.007319 -0.118576 0.765469 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6155475 1.3979482 1.3509087 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.5979898365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086254781 A.U. after 9 cycles Convg = 0.3452D-08 -V/T = 2.0023 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 -0.003806988 -0.001099657 0.000800439 2 1 0.001645516 -0.004355622 -0.002147409 3 1 0.001870452 0.004601644 -0.003999112 4 1 0.000997075 0.001372087 0.005053059 5 6 0.009890364 0.001861334 -0.007055823 6 1 -0.001935480 -0.000226075 -0.008125367 7 1 -0.003352306 0.005910437 0.003065424 8 8 -0.016076279 0.013062547 0.022775278 9 1 0.010688337 -0.021120005 -0.010424706 10 8 -0.004244641 -0.011066130 0.009423934 11 1 0.000862439 0.010373796 0.000445495 12 1 0.003461510 0.000685645 -0.009811212 ------------------------------------------------------------------- Cartesian Forces: Max 0.022775278 RMS 0.008252074 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003990( 1) -0.001062( 14) 0.000759( 27) 2 H 0.001646( 2) -0.004356( 15) -0.002147( 28) 3 H 0.002133( 3) 0.004557( 16) -0.003900( 29) 4 H 0.000997( 4) 0.001372( 17) 0.005053( 30) 5 C 0.009890( 5) 0.001861( 18) -0.007056( 31) 6 H -0.001935( 6) -0.000226( 19) -0.008125( 32) 7 H -0.003352( 7) 0.005910( 20) 0.003065( 33) 8 O -0.016076( 8) 0.013063( 21) 0.022775( 34) 9 H 0.010688( 9) -0.021120( 22) -0.010425( 35) X 3 0.000000( 10) 1 -0.000061( 23) 5 0.000000( 36) 0 10 O 3 0.000018( 11) 10 -0.000061( 24) 1 0.000391( 37) 0 11 H 11 -0.010289( 12) 3 -0.002965( 25) 10 -0.000067( 38) 0 12 H 11 -0.010312( 13) 3 -0.002785( 26) 10 0.000067( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022775278 RMS 0.007570155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 9 10 DE= -5.78D-07 DEPred=-1.20D-06 R= 4.80D-01 Trust test= 4.80D-01 RLast= 5.22D-02 DXMaxT set to 1.06D-01 The second derivative matrix: rAH dih rAH 0.00129 dih -0.00002 -0.00002 Eigenvalues --- -0.00002 0.00129 RFO step: Lambda=-2.44143588D-05 EMin=-2.43994577D-05 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -1.49D-07. Quartic linear search produced a step of -0.28890. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.23802 0.00002 0.01352 -0.00178 0.01174 5.24975 dih -1.43302 0.00000 0.00668 -0.10605 -0.09937 -1.53238 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.099366 0.001800 NO RMS Displacement 0.070751 0.001200 NO Predicted change in Energy=-2.326253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -87.799( 30) 0 11 10 O 3 2.778050( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.258604 -1.458088 -0.080852 11 8 0 -1.154737 -2.838663 2.370376 12 1 0 -1.258175 -3.767719 2.164493 13 1 0 -1.391998 -2.769925 3.295154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.439175 1.000000 1.561271 2.364684 11 O 3.871747 4.334583 2.778050 4.349896 4.639860 12 H 4.521442 5.100218 3.448045 4.845978 5.247720 13 H 4.521442 4.822596 3.448045 5.108282 5.263412 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.983612 2.322548 3.500714 3.938857 0.000000 11 O 4.595836 4.610774 6.022194 6.304156 2.952552 12 H 5.292394 5.049724 6.621067 6.996160 3.372701 13 H 5.057246 5.330041 6.650185 6.844773 3.795117 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345533 0.766114 -0.046125 2 1 0 0.547557 1.419637 0.809333 3 1 0 -0.718066 0.511829 -0.029708 4 1 0 0.562376 1.321237 -0.961161 5 6 0 1.206934 -0.484539 0.018314 6 1 0 0.987737 -1.057243 0.930823 7 1 0 1.000723 -1.135904 -0.834011 8 8 0 2.601694 -0.186409 -0.073458 9 1 0 2.827496 0.355388 0.701762 10 8 0 -3.419666 -0.134069 0.011991 11 1 0 -3.984674 -0.338826 -0.733041 12 1 0 -3.994176 -0.201747 0.774611 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6057282 1.3948860 1.3482263 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.5597092417 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5138733. SCF Done: E(RHF) = -230.086254725 A.U. after 10 cycles Convg = 0.5242D-08 -V/T = 2.0023 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 -0.003805966 -0.001080142 0.000800782 2 1 0.001640443 -0.004365319 -0.002147025 3 1 0.001866549 0.004591573 -0.003988887 4 1 0.000999026 0.001370231 0.005052681 5 6 0.009902458 0.001840379 -0.007076115 6 1 -0.001933141 -0.000222315 -0.008121487 7 1 -0.003356434 0.005913680 0.003072251 8 8 -0.016085066 0.013063129 0.022784502 9 1 0.010688817 -0.021117364 -0.010426933 10 8 -0.004244064 -0.011053851 0.009413310 11 1 0.001542115 0.010287990 0.000653441 12 1 0.002785263 0.000772009 -0.010016522 ------------------------------------------------------------------- Cartesian Forces: Max 0.022784502 RMS 0.008253007 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003987( 1) -0.001042( 14) 0.000761( 27) 2 H 0.001640( 2) -0.004365( 15) -0.002147( 28) 3 H 0.002130( 3) 0.004558( 16) -0.003900( 29) 4 H 0.000999( 4) 0.001370( 17) 0.005053( 30) 5 C 0.009902( 5) 0.001841( 18) -0.007075( 31) 6 H -0.001933( 6) -0.000222( 19) -0.008121( 32) 7 H -0.003356( 7) 0.005914( 20) 0.003072( 33) 8 O -0.016085( 8) 0.013063( 21) 0.022785( 34) 9 H 0.010689( 9) -0.021117( 22) -0.010427( 35) X 3 0.000000( 10) 1 -0.000029( 23) 5 0.000004( 36) 0 10 O 3 0.000002( 11) 10 -0.000029( 24) 1 0.000389( 37) 0 11 H 11 -0.010293( 12) 3 -0.002976( 25) 10 -0.000056( 38) 0 12 H 11 -0.010312( 13) 3 -0.002768( 26) 10 0.000060( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022784502 RMS 0.007572139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 11 10 DE= 5.58D-08 DEPred=-2.33D-07 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.00D-01 DXMaxT set to 5.30D-02 The second derivative matrix: rAH dih rAH 0.00127 dih -0.00001 0.00004 Linear search step of 0.060 exceeds DXMaxT= 0.053 but not scaled. Quartic linear search produced a step of -0.60095. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.24975 0.00000 -0.00705 0.00000 -0.00705 5.24270 dih -1.53238 0.00000 0.05971 0.00000 0.05971 -1.47267 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.059714 0.001800 NO RMS Displacement 0.042517 0.001200 NO Predicted change in Energy=-9.971490D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.7781 -DE/DX = 0.0 ! ! dih -87.7991 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 3 1.000000( 9) 1 90.000( 20) 5 -87.799( 30) 0 11 10 O 3 2.778050( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 3 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.258604 -1.458088 -0.080852 11 8 0 -1.154737 -2.838663 2.370376 12 1 0 -1.258175 -3.767719 2.164493 13 1 0 -1.391998 -2.769925 3.295154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.481949 2.439175 1.000000 1.561271 2.364684 11 O 3.871747 4.334583 2.778050 4.349896 4.639860 12 H 4.521442 5.100218 3.448045 4.845978 5.247720 13 H 4.521442 4.822596 3.448045 5.108282 5.263412 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.983612 2.322548 3.500714 3.938857 0.000000 11 O 4.595836 4.610774 6.022194 6.304156 2.952552 12 H 5.292394 5.049724 6.621067 6.996160 3.372701 13 H 5.057246 5.330041 6.650185 6.844773 3.795117 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345533 0.766114 -0.046125 2 1 0 0.547557 1.419637 0.809333 3 1 0 -0.718066 0.511829 -0.029708 4 1 0 0.562376 1.321237 -0.961161 5 6 0 1.206934 -0.484539 0.018314 6 1 0 0.987737 -1.057243 0.930823 7 1 0 1.000723 -1.135904 -0.834011 8 8 0 2.601694 -0.186409 -0.073458 9 1 0 2.827496 0.355388 0.701762 10 8 0 -3.419666 -0.134069 0.011991 11 1 0 -3.984674 -0.338826 -0.733041 12 1 0 -3.994176 -0.201747 0.774611 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6057282 1.3948860 1.3482263 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56928 -20.54732 -11.26354 -11.20283 -1.35017 Alpha occ. eigenvalues -- -1.33745 -0.99684 -0.83110 -0.71529 -0.67014 Alpha occ. eigenvalues -- -0.60603 -0.58984 -0.57903 -0.52912 -0.50712 Alpha occ. eigenvalues -- -0.50652 -0.46732 -0.42735 Alpha virt. eigenvalues -- 0.19961 0.23220 0.28396 0.29790 0.30536 Alpha virt. eigenvalues -- 0.31857 0.35239 0.36021 0.41200 0.43421 Alpha virt. eigenvalues -- 0.74010 0.76484 0.80039 0.82336 0.91056 Alpha virt. eigenvalues -- 0.93007 1.01525 1.07418 1.08189 1.14826 Alpha virt. eigenvalues -- 1.15387 1.15958 1.17074 1.19137 1.20293 Alpha virt. eigenvalues -- 1.22021 1.28575 1.31222 1.37271 1.41506 Alpha virt. eigenvalues -- 1.43342 1.44390 1.62959 1.73430 1.79732 Alpha virt. eigenvalues -- 1.84810 2.02517 2.03953 2.05479 2.05889 Alpha virt. eigenvalues -- 2.12058 2.23052 2.28756 2.42652 2.48330 Alpha virt. eigenvalues -- 2.55584 2.61788 2.63685 2.71269 2.75827 Alpha virt. eigenvalues -- 2.86048 2.93876 3.00072 3.19494 3.99524 Alpha virt. eigenvalues -- 4.15348 4.62211 4.83978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186279 0.383178 0.374423 0.386101 0.342355 -0.053640 2 H 0.383178 0.565877 -0.023999 -0.029841 -0.037367 -0.004478 3 H 0.374423 -0.023999 0.489038 -0.021220 -0.029829 0.000999 4 H 0.386101 -0.029841 -0.021220 0.530100 -0.036213 0.004746 5 C 0.342355 -0.037367 -0.029829 -0.036213 4.761131 0.397497 6 H -0.053640 -0.004478 0.000999 0.004746 0.397497 0.596058 7 H -0.043911 0.004286 -0.000791 -0.004442 0.407872 -0.037755 8 O -0.051007 -0.000823 0.002843 0.001791 0.214422 -0.036639 9 H -0.003662 0.003666 -0.000041 -0.000430 -0.027467 -0.004748 10 O -0.001674 0.000013 0.006895 0.000010 0.000016 0.000001 11 H 0.000071 0.000000 -0.000209 -0.000001 -0.000001 0.000000 12 H 0.000072 -0.000002 -0.000210 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.043911 -0.051007 -0.003662 -0.001674 0.000071 0.000072 2 H 0.004286 -0.000823 0.003666 0.000013 0.000000 -0.000002 3 H -0.000791 0.002843 -0.000041 0.006895 -0.000209 -0.000210 4 H -0.004442 0.001791 -0.000430 0.000010 -0.000001 0.000000 5 C 0.407872 0.214422 -0.027467 0.000016 -0.000001 -0.000001 6 H -0.037755 -0.036639 -0.004748 0.000001 0.000000 0.000000 7 H 0.539772 -0.038476 0.005922 0.000002 0.000000 0.000000 8 O -0.038476 8.391531 0.255788 0.000000 0.000000 0.000000 9 H 0.005922 0.255788 0.343841 0.000000 0.000000 0.000000 10 O 0.000002 0.000000 0.000000 8.330743 0.265009 0.264872 11 H 0.000000 0.000000 0.000000 0.265009 0.316673 -0.018224 12 H 0.000000 0.000000 0.000000 0.264872 -0.018224 0.317469 Mulliken atomic charges: 1 1 C -0.518584 2 H 0.139490 3 H 0.202102 4 H 0.169399 5 C 0.007585 6 H 0.137960 7 H 0.167522 8 O -0.739428 9 H 0.427131 10 O -0.865885 11 H 0.436682 12 H 0.436025 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007593 5 C 0.313067 8 O -0.312296 10 O 0.006822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 823.5071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7657 Y= 0.0502 Z= 1.3413 Tot= 3.9977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3867 YY= -26.9918 ZZ= -23.0191 XY= 5.2197 XZ= 4.0204 YZ= 0.9876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4125 YY= -5.1926 ZZ= -1.2199 XY= 5.2197 XZ= 4.0204 YZ= 0.9876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.2835 YYY= -1.9678 ZZZ= 1.1004 XYY= -1.2576 XXY= -2.9144 XXZ= 13.5447 XZZ= -9.3128 YZZ= -0.8953 YYZ= -0.1337 XYZ= 0.9270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.1078 YYYY= -83.4427 ZZZZ= -38.3792 XXXY= 79.6192 XXXZ= 33.3697 YYYX= 3.5321 YYYZ= 1.0817 ZZZX= 2.6114 ZZZY= 0.9101 XXYY= -153.3097 XXZZ= -97.5466 YYZZ= -18.6555 XXYZ= 9.2666 YYXZ= 1.0643 ZZXY= 4.8207 N-N= 1.195597092417D+02 E-N=-7.814475638871D+02 KE= 2.295482139443D+02 1\1\GINC-COMPUTE-3-12\FOpt\RHF\6-31G(d)\C2H8O2\CMAYNE2\31-Aug-2015\1\\ # HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient\\ simtype="Geometry optimization" ETOH-DON-H12\\0,1\C,0,-0. 0289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0 .3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.391999 9897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.0170 000009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.7 910000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H, 0,1.574000001,1.9839999676,-0.6359999776\X,3,1.,1,90.,5,dih,0\O,3,rAH, 10,90.,1,180.,0\H,11,0.9572,3,127.74,10,0.,0\H,11,0.9572,3,127.74,10,1 80.,0\\rAH=2.77805004\dih=-87.79910412\\Version=AM64L-G09RevA.01\State =1-A\HF=-230.0862547\RMSD=5.242e-09\RMSF=8.253e-03\Dipole=-0.7692468,- 0.6549553,1.2054253\Quadrupole=-5.0545881,6.1274244,-1.0728364,1.96279 5,-0.5040766,-2.7445555\PG=C01 [X(C2H8O2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:21 2015.