Entering Gaussian System, Link 0=g09 Input=ETOH-DON-H22.com Output=ETOH-DON-H22.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107760/Gau-12055.inp -scrdir=/scratch/cmayne2/107760/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12064. 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-H22.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-H22 --------------------------------------------------------------- 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 H7 1. C5 90. O8 dih 0 Ow H7 rAH x 90. C5 180. 0 H1w Ow 0.9572 H7 127.74 x 0. 0 H2w Ow 0.9572 H7 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 7 1.000000( 9) 5 90.000( 20) 8 0.000( 30) 0 11 10 O 7 2.000000( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.387157 -0.297900 -1.107579 11 8 0 2.798534 -2.491899 -0.976673 12 1 0 3.379060 -2.616910 -1.727401 13 1 0 2.715735 -3.363415 -0.589585 --------------------------------------------------------------------- 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 2.672945 3.452995 3.297317 2.782126 1.480965 11 O 3.894690 4.931414 3.931751 3.921568 3.092363 12 H 4.631491 5.647264 4.787138 4.529491 3.755325 13 H 4.383468 5.444378 4.187250 4.446107 3.755325 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 2.260235 1.000000 1.510568 2.467930 0.000000 11 O 3.578675 2.000000 3.726981 4.652872 2.236068 12 H 4.298829 2.694394 4.095475 5.061400 2.597279 13 H 4.121249 2.694394 4.577468 5.468140 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 1.262528 1.167869 -0.179723 2 1 0 2.344553 1.136224 -0.012582 3 1 0 0.880651 2.088344 0.270908 4 1 0 1.082090 1.199801 -1.256244 5 6 0 0.590088 -0.054821 0.422897 6 1 0 0.755868 -0.090076 1.509167 7 1 0 -0.489125 -0.018717 0.257809 8 8 0 1.018348 -1.269008 -0.197587 9 1 0 1.971612 -1.354370 -0.025834 10 8 0 -2.465048 0.047384 -0.044449 11 1 0 -3.009201 -0.592250 -0.503793 12 1 0 -3.078553 0.725746 0.237808 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5073989 2.8784122 2.2977525 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 128.3486320733 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) = -230.081893464 A.U. after 12 cycles Convg = 0.8476D-08 -V/T = 2.0021 ********************************************************************** 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 -- -20.56998 -20.53790 -11.24326 -11.20247 -1.35248 Alpha occ. eigenvalues -- -1.32714 -0.99033 -0.82233 -0.71660 -0.66042 Alpha occ. eigenvalues -- -0.61238 -0.58545 -0.57147 -0.52399 -0.50844 Alpha occ. eigenvalues -- -0.50152 -0.44851 -0.41840 Alpha virt. eigenvalues -- 0.20276 0.23676 0.29057 0.29881 0.32317 Alpha virt. eigenvalues -- 0.32592 0.34060 0.41533 0.42739 0.46473 Alpha virt. eigenvalues -- 0.74727 0.76987 0.80453 0.83006 0.91114 Alpha virt. eigenvalues -- 0.93856 1.02624 1.09737 1.14358 1.15441 Alpha virt. eigenvalues -- 1.16518 1.17998 1.19127 1.19707 1.22879 Alpha virt. eigenvalues -- 1.26083 1.29507 1.32273 1.37650 1.40841 Alpha virt. eigenvalues -- 1.43127 1.60723 1.63565 1.74656 1.81307 Alpha virt. eigenvalues -- 1.87387 2.02311 2.04745 2.06898 2.12845 Alpha virt. eigenvalues -- 2.19958 2.26270 2.29839 2.44007 2.49311 Alpha virt. eigenvalues -- 2.55999 2.61440 2.64698 2.72770 2.76711 Alpha virt. eigenvalues -- 2.87051 2.93873 3.01139 3.20995 4.08895 Alpha virt. eigenvalues -- 4.16135 4.64923 4.89603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162976 0.383550 0.373690 0.387155 0.336301 -0.057059 2 H 0.383550 0.572206 -0.027803 -0.030489 -0.037148 -0.004619 3 H 0.373690 -0.027803 0.556038 -0.023748 -0.031643 0.001165 4 H 0.387155 -0.030489 -0.023748 0.529097 -0.035293 0.004902 5 C 0.336301 -0.037148 -0.031643 -0.035293 4.838916 0.393478 6 H -0.057059 -0.004619 0.001165 0.004902 0.393478 0.615952 7 H -0.039423 0.003846 -0.001074 -0.004146 0.406959 -0.033912 8 O -0.050294 -0.000757 0.003150 0.001937 0.208015 -0.037167 9 H -0.004117 0.003983 -0.000058 -0.000491 -0.028132 -0.005157 10 O 0.000565 -0.000006 0.000033 0.000112 -0.013361 0.000409 11 H -0.000025 0.000000 -0.000001 -0.000004 0.000656 -0.000017 12 H -0.000041 0.000001 0.000001 -0.000006 0.000691 -0.000030 7 8 9 10 11 12 1 C -0.039423 -0.050294 -0.004117 0.000565 -0.000025 -0.000041 2 H 0.003846 -0.000757 0.003983 -0.000006 0.000000 0.000001 3 H -0.001074 0.003150 -0.000058 0.000033 -0.000001 0.000001 4 H -0.004146 0.001937 -0.000491 0.000112 -0.000004 -0.000006 5 C 0.406959 0.208015 -0.028132 -0.013361 0.000656 0.000691 6 H -0.033912 -0.037167 -0.005157 0.000409 -0.000017 -0.000030 7 H 0.434626 -0.032076 0.005308 -0.001504 0.000596 0.000603 8 O -0.032076 8.396618 0.254474 0.000244 -0.000024 -0.000007 9 H 0.005308 0.254474 0.352678 -0.000018 0.000002 0.000001 10 O -0.001504 0.000244 -0.000018 8.352385 0.264016 0.262473 11 H 0.000596 -0.000024 0.000002 0.264016 0.309052 -0.017146 12 H 0.000603 -0.000007 0.000001 0.262473 -0.017146 0.316418 Mulliken atomic charges: 1 1 C -0.493279 2 H 0.137235 3 H 0.150251 4 H 0.170974 5 C -0.039439 6 H 0.122057 7 H 0.260199 8 O -0.744113 9 H 0.421527 10 O -0.865350 11 H 0.442895 12 H 0.437043 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034819 5 C 0.342817 8 O -0.322585 10 O 0.014588 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 533.8948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8040 Y= 1.3353 Z= 0.5167 Tot= 2.3031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2085 YY= -27.5548 ZZ= -26.8612 XY= -1.6399 XZ= 2.0272 YZ= 0.5007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3330 YY= -6.0133 ZZ= -5.3197 XY= -1.6399 XZ= 2.0272 YZ= 0.5007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.3409 YYY= -1.9203 ZZZ= -1.2942 XYY= -8.3574 XXY= -6.6025 XXZ= -3.0011 XZZ= -4.5945 YZZ= -1.4052 YYZ= 1.0067 XYZ= -4.5670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.6614 YYYY= -166.6210 ZZZZ= -49.6866 XXXY= -32.9011 XXXZ= 14.1006 YYYX= -13.1078 YYYZ= 2.7674 ZZZX= 1.5506 ZZZY= 0.7808 XXYY= -75.0866 XXZZ= -77.1773 YYZZ= -36.0941 XXYZ= 11.0844 YYXZ= 1.6079 ZZXY= -1.6634 N-N= 1.283486320733D+02 E-N=-7.992658769844D+02 KE= 2.295909926240D+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 -0.003357995 0.003111930 -0.000502891 2 1 0.000278263 -0.004712600 -0.001816712 3 1 0.001699145 0.003832303 -0.003427446 4 1 0.000834199 0.000755515 0.005357605 5 6 0.013365031 -0.005348039 -0.007592171 6 1 -0.002595633 0.001607938 -0.006898821 7 1 -0.007423912 0.013892849 0.006017563 8 8 -0.017574188 0.016138712 0.022211351 9 1 0.011027373 -0.020738268 -0.010693114 10 8 0.009661973 -0.021518009 -0.006702436 11 1 -0.006022734 0.003749768 0.007068220 12 1 0.000108477 0.009227900 -0.003021148 ------------------------------------------------------------------- Cartesian Forces: Max 0.022211351 RMS 0.009482110 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003358( 1) 0.003112( 14) -0.000503( 27) 2 H 0.000278( 2) -0.004713( 15) -0.001817( 28) 3 H 0.001699( 3) 0.003832( 16) -0.003427( 29) 4 H 0.000834( 4) 0.000756( 17) 0.005358( 30) 5 C 0.013496( 5) -0.005360( 18) -0.007381( 31) 6 H -0.002596( 6) 0.001608( 19) -0.006899( 32) 7 H -0.003813( 7) 0.005363( 20) 0.003147( 33) 8 O -0.017569( 8) 0.016140( 21) 0.022215( 34) 9 H 0.011027( 9) -0.020738( 22) -0.010693( 35) X 7 0.000000( 10) 5 -0.000221( 23) 8 0.000017( 36) 0 10 O 7 0.009679( 11) 10 -0.000221( 24) 5 -0.000482( 37) 0 11 H 11 -0.009686( 12) 7 -0.004603( 25) 10 0.000043( 38) 0 12 H 11 -0.009633( 13) 7 -0.002214( 26) 10 -0.000027( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022215079 RMS 0.008033550 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=-2.07549334D-03 EMin=-9.81338152D-17 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 0.00968 0.00000 0.21442 0.21442 3.99387 dih 0.00000 0.00002 0.00000 0.00805 0.00805 0.00805 Item Value Threshold Converged? Maximum Force 0.009679 0.000450 NO RMS Force 0.006844 0.000300 NO Maximum Displacement 0.214417 0.001800 NO RMS Displacement 0.151722 0.001200 NO Predicted change in Energy=-1.085523D-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 7 1.000000( 9) 5 90.000( 20) 8 0.461( 30) 0 11 10 O 7 2.113464( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.393520 -0.296440 -1.102869 11 8 0 2.846730 -2.588395 -1.011885 12 1 0 3.432073 -2.712301 -1.759048 13 1 0 2.759114 -3.461015 -0.628363 --------------------------------------------------------------------- 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 2.676599 3.455826 3.300290 2.788281 1.480965 11 O 4.000519 5.040133 4.027051 4.017042 3.205828 12 H 4.736455 5.755297 4.880878 4.629592 3.866528 13 H 4.490934 5.553693 4.290646 4.542334 3.866528 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 2.256929 1.000000 1.510598 2.467790 0.000000 11 O 3.687305 2.113464 3.832603 4.761084 2.338104 12 H 4.403508 2.803470 4.207660 5.173868 2.710267 13 H 4.232997 2.803470 4.678093 5.572499 3.220768 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 1.290257 1.169662 -0.181108 2 1 0 2.373218 1.140199 -0.019737 3 1 0 0.908840 2.089055 0.272116 4 1 0 1.104033 1.201868 -1.256634 5 6 0 0.623607 -0.054811 0.424319 6 1 0 0.795231 -0.090377 1.509671 7 1 0 -0.456542 -0.020885 0.264990 8 8 0 1.051122 -1.267714 -0.199184 9 1 0 2.005463 -1.351168 -0.032551 10 8 0 -2.546374 0.044752 -0.043274 11 1 0 -3.092478 -0.598725 -0.494870 12 1 0 -3.158931 0.724621 0.237411 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5021810 2.7176416 2.1943088 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 127.2279500345 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) = -230.083546791 A.U. after 10 cycles Convg = 0.3867D-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 -0.003440116 0.002793525 -0.000583105 2 1 0.000462168 -0.004719334 -0.001817541 3 1 0.001730300 0.003867181 -0.003463725 4 1 0.000862120 0.000777711 0.005398009 5 6 0.013458543 -0.004966180 -0.007775539 6 1 -0.002516918 0.001334207 -0.007123918 7 1 -0.006168834 0.011457227 0.005084518 8 8 -0.017598819 0.015649103 0.022408714 9 1 0.011003967 -0.020779771 -0.010626490 10 8 0.008253669 -0.018583016 -0.005665280 11 1 -0.006201469 0.003714381 0.007226519 12 1 0.000155388 0.009454967 -0.003062161 ------------------------------------------------------------------- Cartesian Forces: Max 0.022408714 RMS 0.009125496 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003440( 1) 0.002794( 14) -0.000583( 27) 2 H 0.000462( 2) -0.004719( 15) -0.001818( 28) 3 H 0.001730( 3) 0.003867( 16) -0.003464( 29) 4 H 0.000862( 4) 0.000778( 17) 0.005398( 30) 5 C 0.013620( 5) -0.004918( 18) -0.007686( 31) 6 H -0.002517( 6) 0.001334( 19) -0.007124( 32) 7 H -0.004126( 7) 0.005995( 20) 0.003491( 33) 8 O -0.017595( 8) 0.015650( 21) 0.022411( 34) 9 H 0.011004( 9) -0.020780( 22) -0.010626( 35) X 7 0.000000( 10) 5 0.000059( 23) 8 0.000012( 36) 0 10 O 7 0.006008( 11) 10 0.000059( 24) 5 -0.000402( 37) 0 11 H 11 -0.009914( 12) 7 -0.004501( 25) 10 0.000036( 38) 0 12 H 11 -0.009861( 13) 7 -0.002263( 26) 10 -0.000024( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022411366 RMS 0.007972272 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= -1.65D-03 DEPred=-1.09D-03 R= 1.52D+00 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4370D-01 Trust test= 1.52D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00048 0.00000 Eigenvalues --- -0.00001 0.01717 RFO step: Lambda=-5.87455205D-05 EMin=-1.23015813D-05 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -5.22D-05. 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 3.99387 0.00601 0.42883 0.01395 0.44279 4.43666 dih 0.00805 0.00001 0.01610 0.50434 0.52045 0.52850 Item Value Threshold Converged? Maximum Force 0.006008 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.520446 0.001800 NO RMS Displacement 0.483179 0.001200 NO Predicted change in Energy=-1.093436D-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 7 1.000000( 9) 5 90.000( 20) 8 30.281( 30) 0 11 10 O 7 2.347777( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.726836 -0.272764 -0.711531 11 8 0 2.946258 -2.787666 -1.084600 12 1 0 3.783905 -2.893651 -1.535540 13 1 0 2.606338 -3.678208 -0.997302 --------------------------------------------------------------------- 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 2.858394 3.598403 3.409250 3.133866 1.480965 11 O 4.220320 5.265280 4.226694 4.217024 3.440141 12 H 5.027641 6.039831 5.128228 4.990344 4.096564 13 H 4.635550 5.716378 4.447316 4.583105 4.096564 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 2.010122 1.000000 1.630505 2.535295 0.000000 11 O 3.912504 2.347777 4.052064 4.985292 2.551873 12 H 4.536489 3.029741 4.471514 5.429947 2.943710 13 H 4.549886 3.029741 4.858435 5.766876 3.419537 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 1.349551 1.174913 -0.161584 2 1 0 2.434165 1.145443 -0.011719 3 1 0 0.970166 2.083832 0.313923 4 1 0 1.152390 1.228247 -1.234317 5 6 0 0.692466 -0.063511 0.425649 6 1 0 0.875137 -0.120446 1.508284 7 1 0 -0.389326 -0.029612 0.277887 8 8 0 1.117047 -1.262307 -0.226484 9 1 0 2.073251 -1.346248 -0.071158 10 8 0 -2.714384 0.043246 -0.039692 11 1 0 -3.317231 -0.695143 -0.126802 12 1 0 -3.271962 0.817999 -0.111083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4919299 2.4271978 1.9972634 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 125.1170522215 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) = -230.085148205 A.U. after 12 cycles Convg = 0.7728D-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 -0.003561519 0.002279613 -0.000687457 2 1 0.000727979 -0.004762673 -0.001834777 3 1 0.001771502 0.003925908 -0.003461068 4 1 0.000895099 0.000859006 0.005409339 5 6 0.013402424 -0.003774699 -0.007894514 6 1 -0.002428374 0.000884430 -0.007447426 7 1 -0.004698067 0.008625855 0.004004314 8 8 -0.017618428 0.014859027 0.022778844 9 1 0.010966003 -0.020827667 -0.010526830 10 8 0.006801949 -0.015423865 -0.004558188 11 1 -0.008724364 0.003429937 0.004637883 12 1 0.002465797 0.009925128 -0.000420120 ------------------------------------------------------------------- Cartesian Forces: Max 0.022778844 RMS 0.008773607 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003562( 1) 0.002280( 14) -0.000687( 27) 2 H 0.000728( 2) -0.004763( 15) -0.001835( 28) 3 H 0.001772( 3) 0.003926( 16) -0.003461( 29) 4 H 0.000895( 4) 0.000859( 17) 0.005409( 30) 5 C 0.013662( 5) -0.003600( 18) -0.008017( 31) 6 H -0.002428( 6) 0.000884( 19) -0.007447( 32) 7 H -0.004355( 7) 0.006396( 20) 0.003830( 33) 8 O -0.017678( 8) 0.014845( 21) 0.022735( 34) 9 H 0.010966( 9) -0.020828( 22) -0.010527( 35) X 7 0.000000( 10) 5 0.000589( 23) 8 -0.000196( 36) 0 10 O 7 0.002096( 11) 10 0.000589( 24) 5 0.000186( 37) 0 11 H 11 -0.010199( 12) 7 -0.004161( 25) 10 -0.000375( 38) 0 12 H 11 -0.010148( 13) 7 -0.002406( 26) 10 0.000179( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022735177 RMS 0.007937126 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= -1.60D-03 DEPred=-1.09D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 6.83D-01 DXNew= 8.4853D-01 2.0500D+00 Trust test= 1.46D+00 RLast= 6.83D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00048 0.00000 Linear search step of 1.367 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 4.43666 0.00210 0.88557 0.00000 0.88557 5.32223 dih 0.52850 -0.00020 1.04089 0.00000 1.04089 1.56939 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 1.040892 0.001800 NO RMS Displacement 0.966359 0.001200 NO Predicted change in Energy=-4.638947D-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 7 1.000000( 9) 5 90.000( 20) 8 89.919( 30) 0 11 10 O 7 2.816403( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.741823 -0.607036 0.225025 11 8 0 3.145315 -3.186209 -1.230032 12 1 0 3.994306 -3.545220 -0.972046 13 1 0 2.794051 -3.823723 -1.851659 --------------------------------------------------------------------- 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 2.846706 3.588098 3.126041 3.392216 1.480965 11 O 4.664162 5.717785 4.635727 4.626668 3.908766 12 H 5.451526 6.476303 5.391832 5.509232 4.557943 13 H 5.102081 6.184824 5.035252 4.888813 4.557943 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 1.507123 1.000000 2.244817 2.969620 0.000000 11 O 4.365780 2.816403 4.495485 5.436264 2.988666 12 H 4.852013 3.485472 5.112314 6.045088 3.410956 13 H 5.132456 3.485472 5.112889 6.057722 3.829154 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 1.469525 1.182584 -0.139736 2 1 0 2.556461 1.156144 -0.007128 3 1 0 1.092429 2.078197 0.362109 4 1 0 1.255605 1.259115 -1.207845 5 6 0 0.828460 -0.072738 0.429033 6 1 0 1.028063 -0.153180 1.507178 7 1 0 -0.255648 -0.041901 0.298585 8 8 0 1.249647 -1.253867 -0.256675 9 1 0 2.208579 -1.335648 -0.117893 10 8 0 -3.050767 0.037606 -0.037745 11 1 0 -3.720123 -0.347440 0.527881 12 1 0 -3.544319 0.455730 -0.743302 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4781065 1.9559008 1.6768302 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 121.5504516609 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) = -230.085639571 A.U. after 13 cycles Convg = 0.5920D-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 -0.003687478 0.001629944 -0.000638056 2 1 0.001054790 -0.004775754 -0.001887834 3 1 0.001831477 0.003985044 -0.003582797 4 1 0.000891612 0.000923471 0.005453959 5 6 0.012870210 -0.001660630 -0.007850637 6 1 -0.002278175 0.000415863 -0.007742891 7 1 -0.003715407 0.006667929 0.003253652 8 8 -0.017684599 0.013806169 0.023178411 9 1 0.010934930 -0.020865302 -0.010440910 10 8 0.006001239 -0.013507943 -0.004051147 11 1 -0.008827659 0.005393058 -0.002021777 12 1 0.002609061 0.007988150 0.006330028 ------------------------------------------------------------------- Cartesian Forces: Max 0.023178411 RMS 0.008552174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003687( 1) 0.001630( 14) -0.000638( 27) 2 H 0.001055( 2) -0.004776( 15) -0.001888( 28) 3 H 0.001831( 3) 0.003985( 16) -0.003583( 29) 4 H 0.000892( 4) 0.000923( 17) 0.005454( 30) 5 C 0.013168( 5) -0.001371( 18) -0.008237( 31) 6 H -0.002278( 6) 0.000416( 19) -0.007743( 32) 7 H -0.004228( 7) 0.006252( 20) 0.003900( 33) 8 O -0.017687( 8) 0.013806( 21) 0.023176( 34) 9 H 0.010935( 9) -0.020865( 22) -0.010441( 35) X 7 0.000000( 10) 5 0.000123( 23) 8 -0.000009( 36) 0 10 O 7 -0.000064( 11) 10 0.000123( 24) 5 0.001164( 37) 0 11 H 11 -0.010397( 12) 7 -0.003076( 25) 10 -0.000459( 38) 0 12 H 11 -0.010389( 13) 7 -0.002953( 26) 10 0.000450( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023176309 RMS 0.007891504 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 0.01716 dih -0.00048 0.00000 Eigenvalues --- -0.00001 0.01717 RFO step: Lambda=-1.62380116D-04 EMin=-1.23015813D-05 Quartic linear search produced a step of -0.16441. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.32223 -0.00006 -0.14559 -0.01434 -0.15993 5.16230 dih 1.56939 -0.00001 -0.17113 -0.84841 -1.01954 0.54985 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 1.019537 0.001800 NO RMS Displacement 0.729737 0.001200 NO Predicted change in Energy=-1.225283D-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 7 1.000000( 9) 5 90.000( 20) 8 31.504( 30) 0 11 10 O 7 2.731772( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.736550 -0.274812 -0.692623 11 8 0 3.109367 -3.114234 -1.203768 12 1 0 3.954366 -3.221769 -1.640396 13 1 0 2.762094 -4.003226 -1.130781 --------------------------------------------------------------------- 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 2.863360 3.602338 3.410119 3.145437 1.480965 11 O 4.583642 5.635870 4.561010 4.551846 3.824135 12 H 5.380270 6.402407 5.448947 5.323954 4.474509 13 H 5.011531 6.094697 4.812686 4.933134 4.474509 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 1.998959 1.000000 1.639763 2.541055 0.000000 11 O 4.283677 2.731772 4.415021 5.354596 2.909051 12 H 4.902858 3.402911 4.851854 5.811625 3.326545 13 H 4.922142 3.402911 5.206209 6.123989 3.754158 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 1.447187 1.179188 -0.164423 2 1 0 2.533863 1.154871 -0.029304 3 1 0 1.069737 2.085245 0.318035 4 1 0 1.235258 1.233658 -1.234279 5 6 0 0.804307 -0.063683 0.429103 6 1 0 1.001899 -0.121847 1.509049 7 1 0 -0.279542 -0.034926 0.296058 8 8 0 1.226006 -1.259035 -0.231171 9 1 0 2.184632 -1.338480 -0.088966 10 8 0 -2.990023 0.036988 -0.036659 11 1 0 -3.592265 -0.704217 -0.101077 12 1 0 -3.550412 0.809041 -0.114958 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4787226 2.0361943 1.7252512 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 122.1411978652 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) = -230.085758832 A.U. after 13 cycles Convg = 0.5888D-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 -0.003674463 0.001770624 -0.000793234 2 1 0.001009650 -0.004784482 -0.001843506 3 1 0.001802474 0.003976451 -0.003523391 4 1 0.000919888 0.000889133 0.005470830 5 6 0.012928297 -0.002023937 -0.007748835 6 1 -0.002277177 0.000472368 -0.007746386 7 1 -0.003807201 0.006866184 0.003329671 8 8 -0.017618887 0.013977550 0.023071206 9 1 0.010945102 -0.020863555 -0.010456041 10 8 0.006129242 -0.013677086 -0.004124291 11 1 -0.008937354 0.003290896 0.004629546 12 1 0.002580431 0.010105856 -0.000265567 ------------------------------------------------------------------- Cartesian Forces: Max 0.023071206 RMS 0.008567001 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003674( 1) 0.001771( 14) -0.000793( 27) 2 H 0.001010( 2) -0.004784( 15) -0.001844( 28) 3 H 0.001802( 3) 0.003976( 16) -0.003523( 29) 4 H 0.000920( 4) 0.000889( 17) 0.005471( 30) 5 C 0.013181( 5) -0.001812( 18) -0.007984( 31) 6 H -0.002277( 6) 0.000472( 19) -0.007746( 32) 7 H -0.004245( 7) 0.006384( 20) 0.003836( 33) 8 O -0.017662( 8) 0.013968( 21) 0.023040( 34) 9 H 0.010945( 9) -0.020864( 22) -0.010456( 35) X 7 0.000000( 10) 5 0.000721( 23) 8 -0.000142( 36) 0 10 O 7 0.000067( 11) 10 0.000721( 24) 5 0.000371( 37) 0 11 H 11 -0.010371( 12) 7 -0.003851( 25) 10 -0.000298( 38) 0 12 H 11 -0.010342( 13) 7 -0.002484( 26) 10 0.000156( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023039513 RMS 0.007887661 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 5 DE= -1.19D-04 DEPred=-1.23D-04 R= 9.73D-01 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0960D+00 Trust test= 9.73D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00048 0.00000 Eigenvalues --- -0.00001 0.01717 RFO step: Lambda=-1.46567004D-04 EMin=-1.23015813D-05 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.16230 0.00007 0.00000 -0.02476 -0.02476 5.13754 dih 0.54985 -0.00014 0.00000 -1.04345 -1.04345 -0.49360 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 1.043450 0.001800 NO RMS Displacement 0.738038 0.001200 NO Predicted change in Energy=-1.531148D-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 7 1.000000( 9) 5 90.000( 20) 8 -28.281( 30) 0 11 10 O 7 2.718671( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 1.959511 -0.443592 -1.293655 11 8 0 3.103802 -3.103093 -1.199702 12 1 0 3.360621 -3.338385 -2.091281 13 1 0 3.344709 -3.864327 -0.671764 --------------------------------------------------------------------- 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 2.411461 3.254497 3.047385 2.379615 1.480965 11 O 4.571191 5.623197 4.549475 4.540295 3.811035 12 H 5.197465 6.247190 5.272337 5.002130 4.461598 13 H 5.175948 6.228378 4.981421 5.236244 4.461598 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 2.422344 1.000000 1.615988 2.544471 0.000000 11 O 4.270976 2.718671 4.402579 5.341963 2.896752 12 H 5.032987 3.390140 4.832891 5.799797 3.313480 13 H 4.763039 3.390140 5.199822 6.110615 3.742586 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 1.443000 1.176416 -0.188679 2 1 0 2.529544 1.155737 -0.051899 3 1 0 1.064444 2.092406 0.273741 4 1 0 1.232202 1.207686 -1.259688 5 6 0 0.800269 -0.053807 0.430792 6 1 0 0.996721 -0.088561 1.511952 7 1 0 -0.283453 -0.028642 0.295992 8 8 0 1.223453 -1.262825 -0.203123 9 1 0 2.181974 -1.338552 -0.058208 10 8 0 -2.980617 0.033988 -0.039498 11 1 0 -3.491967 -0.355211 -0.748919 12 1 0 -3.631763 0.450180 0.525325 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4808726 2.0411666 1.7385119 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 122.2309006388 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) = -230.085756414 A.U. after 13 cycles Convg = 0.6096D-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 -0.003671078 0.001771757 -0.000712015 2 1 0.001016469 -0.004746999 -0.001851465 3 1 0.001812598 0.003968674 -0.003608509 4 1 0.000902089 0.000855440 0.005504858 5 6 0.012882508 -0.002076736 -0.007784069 6 1 -0.002257103 0.000515477 -0.007719776 7 1 -0.003829497 0.006887278 0.003329563 8 8 -0.017666652 0.013982622 0.023017136 9 1 0.010948984 -0.020866811 -0.010456018 10 8 0.006089155 -0.013720195 -0.004174868 11 1 -0.003265602 0.004509268 0.008995044 12 1 -0.002961871 0.008920225 -0.004539882 ------------------------------------------------------------------- Cartesian Forces: Max 0.023017136 RMS 0.008567845 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003671( 1) 0.001772( 14) -0.000712( 27) 2 H 0.001016( 2) -0.004747( 15) -0.001851( 28) 3 H 0.001813( 3) 0.003969( 16) -0.003609( 29) 4 H 0.000902( 4) 0.000855( 17) 0.005505( 30) 5 C 0.013092( 5) -0.001877( 18) -0.008046( 31) 6 H -0.002257( 6) 0.000515( 19) -0.007720( 32) 7 H -0.004221( 7) 0.006387( 20) 0.003839( 33) 8 O -0.017623( 8) 0.013993( 21) 0.023049( 34) 9 H 0.010949( 9) -0.020867( 22) -0.010456( 35) X 7 0.000000( 10) 5 0.000582( 23) 8 0.000144( 36) 0 10 O 7 0.000101( 11) 10 0.000582( 24) 5 -0.000604( 37) 0 11 H 11 -0.010363( 12) 7 -0.003821( 25) 10 0.000333( 38) 0 12 H 11 -0.010343( 13) 7 -0.002526( 26) 10 -0.000189( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023049343 RMS 0.007885093 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 5 DE= 2.42D-06 DEPred=-1.53D-04 R=-1.58D-02 Trust test=-1.58D-02 RLast= 1.04D+00 DXMaxT set to 7.14D-01 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00048 0.00000 Eigenvalues --- -0.00001 0.01717 RFO step: Lambda=-1.23105220D-05 EMin=-1.23015813D-05 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -3.32D-07. Quartic linear search produced a step of -0.50661. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.13754 0.00010 0.01254 0.01973 0.03228 5.16982 dih -0.49360 0.00014 0.52862 0.71325 1.24187 0.74828 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 1.241875 0.001800 NO RMS Displacement 0.878435 0.001200 NO Predicted change in Energy=-1.895890D-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 7 1.000000( 9) 5 90.000( 20) 8 42.873( 30) 0 11 10 O 7 2.735751( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.809108 -0.304933 -0.510768 11 8 0 3.111057 -3.117618 -1.205003 12 1 0 4.010979 -3.247953 -1.503975 13 1 0 2.708861 -3.983810 -1.269672 --------------------------------------------------------------------- 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 2.899327 3.630872 3.404395 3.241445 1.480965 11 O 4.587424 5.639720 4.564515 4.555356 3.828114 12 H 5.398477 6.418342 5.449600 5.370780 4.478431 13 H 4.999791 6.085818 4.819557 4.889610 4.478431 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 1.893532 1.000000 1.737658 2.603918 0.000000 11 O 4.287535 2.735751 4.418800 5.358434 2.912788 12 H 4.874947 3.406790 4.881476 5.836572 3.330513 13 H 4.957404 3.406790 5.185787 6.107717 3.757675 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 1.448500 1.180259 -0.154176 2 1 0 2.535177 1.154573 -0.019316 3 1 0 1.071240 2.082194 0.336092 4 1 0 1.236538 1.243991 -1.223514 5 6 0 0.805409 -0.067562 0.428639 6 1 0 1.003033 -0.135072 1.508036 7 1 0 -0.278440 -0.037455 0.295892 8 8 0 1.226856 -1.257257 -0.241933 9 1 0 2.185473 -1.338105 -0.100458 10 8 0 -2.992868 0.037946 -0.036565 11 1 0 -3.612964 -0.687130 0.040755 12 1 0 -3.535405 0.795317 -0.256281 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4787792 2.0321663 1.7230330 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 122.1128543846 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) = -230.085728746 A.U. after 13 cycles Convg = 0.7795D-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 -0.003674702 0.001752272 -0.000762593 2 1 0.001009605 -0.004787770 -0.001853385 3 1 0.001808038 0.003978334 -0.003521290 4 1 0.000914826 0.000903554 0.005457512 5 6 0.012943542 -0.001991713 -0.007778272 6 1 -0.002287278 0.000464952 -0.007739482 7 1 -0.003801885 0.006855830 0.003326739 8 8 -0.017627809 0.013967151 0.023098857 9 1 0.010941748 -0.020862691 -0.010453879 10 8 0.006118576 -0.013672306 -0.004103273 11 1 -0.009438369 0.003470662 0.003299215 12 1 0.003093710 0.009921724 0.001029850 ------------------------------------------------------------------- Cartesian Forces: Max 0.023098857 RMS 0.008568786 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003675( 1) 0.001752( 14) -0.000763( 27) 2 H 0.001010( 2) -0.004788( 15) -0.001853( 28) 3 H 0.001808( 3) 0.003978( 16) -0.003521( 29) 4 H 0.000915( 4) 0.000904( 17) 0.005458( 30) 5 C 0.013218( 5) -0.001757( 18) -0.008047( 31) 6 H -0.002287( 6) 0.000465( 19) -0.007739( 32) 7 H -0.004253( 7) 0.006352( 20) 0.003858( 33) 8 O -0.017677( 8) 0.013956( 21) 0.023063( 34) 9 H 0.010942( 9) -0.020863( 22) -0.010454( 35) X 7 0.000000( 10) 5 0.000692( 23) 8 -0.000162( 36) 0 10 O 7 0.000072( 11) 10 0.000692( 24) 5 0.000584( 37) 0 11 H 11 -0.010377( 12) 7 -0.003736( 25) 10 -0.000386( 38) 0 12 H 11 -0.010348( 13) 7 -0.002538( 26) 10 0.000224( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023062631 RMS 0.007891495 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 7 5 DE= 2.42D-06 DEPred=-1.90D-04 R=-1.28D-02 Trust test=-1.28D-02 RLast= 1.04D+00 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.01715 dih -0.00057 0.00012 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.50661. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.13754 0.00010 0.01254 0.00000 0.01254 5.15009 dih -0.49360 0.00014 0.52862 0.00000 0.52862 0.03503 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.528623 0.001800 NO RMS Displacement 0.373898 0.001200 NO Predicted change in Energy=-6.081005D-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 7 1.000000( 9) 5 90.000( 20) 8 2.007( 30) 0 11 10 O 7 2.725308( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.414630 -0.291784 -1.086734 11 8 0 3.106621 -3.108737 -1.201762 12 1 0 3.707943 -3.229119 -1.936712 13 1 0 3.003026 -3.984882 -0.830453 --------------------------------------------------------------------- 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 2.688674 3.465192 3.309977 2.808758 1.480965 11 O 4.577498 5.629617 4.555318 4.546146 3.817672 12 H 5.305593 6.338698 5.396495 5.173745 4.468138 13 H 5.077965 6.148254 4.859206 5.078759 4.468138 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 2.245716 1.000000 1.511128 2.467593 0.000000 11 O 4.277410 2.725308 4.408882 5.348363 2.902982 12 H 4.976909 3.396609 4.813724 5.781191 3.320099 13 H 4.834608 3.396609 5.229691 6.140641 3.748447 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 1.444816 1.176556 -0.187413 2 1 0 2.531458 1.155517 -0.051468 3 1 0 1.066698 2.091758 0.276921 4 1 0 1.233235 1.209760 -1.258209 5 6 0 0.802409 -0.054704 0.430333 6 1 0 0.999652 -0.091410 1.511285 7 1 0 -0.281409 -0.029184 0.296375 8 8 0 1.224997 -1.262633 -0.206051 9 1 0 2.183617 -1.338719 -0.061976 10 8 0 -2.985398 0.034486 -0.037834 11 1 0 -3.539133 -0.622071 -0.460378 12 1 0 -3.594260 0.718417 0.241013 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4793666 2.0399904 1.7308225 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 122.1860061626 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) = -230.085798920 A.U. after 13 cycles Convg = 0.3437D-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 -0.003673631 0.001791573 -0.000803078 2 1 0.001014566 -0.004765599 -0.001833557 3 1 0.001799110 0.003971287 -0.003560084 4 1 0.000919886 0.000856896 0.005502382 5 6 0.012885375 -0.002072893 -0.007721432 6 1 -0.002254519 0.000496044 -0.007747475 7 1 -0.003818084 0.006878429 0.003329851 8 8 -0.017625551 0.013986205 0.023014996 9 1 0.010951080 -0.020866165 -0.010458572 10 8 0.006124641 -0.013690423 -0.004170345 11 1 -0.006613714 0.003457580 0.007517129 12 1 0.000290839 0.009957066 -0.003069815 ------------------------------------------------------------------- Cartesian Forces: Max 0.023014996 RMS 0.008563694 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003674( 1) 0.001792( 14) -0.000803( 27) 2 H 0.001015( 2) -0.004766( 15) -0.001834( 28) 3 H 0.001799( 3) 0.003971( 16) -0.003560( 29) 4 H 0.000920( 4) 0.000857( 17) 0.005502( 30) 5 C 0.013092( 5) -0.001897( 18) -0.007921( 31) 6 H -0.002255( 6) 0.000496( 19) -0.007747( 32) 7 H -0.004222( 7) 0.006427( 20) 0.003807( 33) 8 O -0.017626( 8) 0.013986( 21) 0.023015( 34) 9 H 0.010951( 9) -0.020866( 22) -0.010459( 35) X 7 0.000000( 10) 5 0.000682( 23) 8 -0.000002( 36) 0 10 O 7 0.000064( 11) 10 0.000682( 24) 5 -0.000138( 37) 0 11 H 11 -0.010361( 12) 7 -0.003981( 25) 10 0.000014( 38) 0 12 H 11 -0.010336( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023014551 RMS 0.007881033 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 5 8 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00049 0.00029 Eigenvalues --- 0.00027 0.01717 RFO step: Lambda=-2.41900014D-07 EMin= 2.71285957D-04 Quartic linear search produced a step of 0.00250. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.15009 0.00006 -0.00003 0.00379 0.00375 5.15384 dih 0.03503 0.00000 -0.00129 0.00115 -0.00014 0.03489 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003755 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-1.208049D-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 7 1.000000( 9) 5 90.000( 20) 8 1.999( 30) 0 11 10 O 7 2.727295( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.414525 -0.291807 -1.086816 11 8 0 3.107465 -3.110427 -1.202379 12 1 0 3.708708 -3.230826 -1.937391 13 1 0 3.003949 -3.986554 -0.831007 --------------------------------------------------------------------- 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 2.688614 3.465145 3.309929 2.808656 1.480965 11 O 4.579387 5.631539 4.557067 4.547898 3.819658 12 H 5.307418 6.340570 5.398165 5.175467 4.470097 13 H 5.079920 6.150223 4.861110 5.080599 4.470097 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 2.245772 1.000000 1.511124 2.467593 0.000000 11 O 4.279336 2.727295 4.410769 5.350279 2.904847 12 H 4.978817 3.398546 4.815693 5.783165 3.322080 13 H 4.836533 3.398546 5.231505 6.142500 3.750202 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 1.445328 1.176572 -0.187436 2 1 0 2.531979 1.155555 -0.051561 3 1 0 1.067221 2.091766 0.276923 4 1 0 1.233678 1.209774 -1.258219 5 6 0 0.802985 -0.054701 0.430349 6 1 0 1.000297 -0.091404 1.511288 7 1 0 -0.280842 -0.029203 0.296460 8 8 0 1.225557 -1.262621 -0.206063 9 1 0 2.184187 -1.338688 -0.062050 10 8 0 -2.986825 0.034459 -0.037819 11 1 0 -3.540562 -0.622060 -0.460418 12 1 0 -3.595695 0.718331 0.241158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4793048 2.0382084 1.7295434 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 122.1719127461 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) 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) = -230.085799152 A.U. after 6 cycles Convg = 0.6929D-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 -0.003674037 0.001789542 -0.000803451 2 1 0.001015644 -0.004765754 -0.001833631 3 1 0.001799187 0.003971490 -0.003560250 4 1 0.000919940 0.000857072 0.005502560 5 6 0.012883313 -0.002065336 -0.007720723 6 1 -0.002253961 0.000494420 -0.007748556 7 1 -0.003815569 0.006873438 0.003327989 8 8 -0.017625545 0.013982610 0.023016216 9 1 0.010951033 -0.020866248 -0.010458339 10 8 0.006122988 -0.013685361 -0.004169464 11 1 -0.006613177 0.003456722 0.007518309 12 1 0.000290184 0.009957405 -0.003070661 ------------------------------------------------------------------- Cartesian Forces: Max 0.023016216 RMS 0.008563087 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003674( 1) 0.001790( 14) -0.000803( 27) 2 H 0.001016( 2) -0.004766( 15) -0.001834( 28) 3 H 0.001799( 3) 0.003971( 16) -0.003560( 29) 4 H 0.000920( 4) 0.000857( 17) 0.005503( 30) 5 C 0.013090( 5) -0.001889( 18) -0.007921( 31) 6 H -0.002254( 6) 0.000494( 19) -0.007749( 32) 7 H -0.004222( 7) 0.006426( 20) 0.003807( 33) 8 O -0.017626( 8) 0.013982( 21) 0.023016( 34) 9 H 0.010951( 9) -0.020866( 22) -0.010458( 35) X 7 0.000000( 10) 5 0.000682( 23) 8 -0.000002( 36) 0 10 O 7 0.000059( 11) 10 0.000682( 24) 5 -0.000138( 37) 0 11 H 11 -0.010362( 12) 7 -0.003979( 25) 10 0.000014( 38) 0 12 H 11 -0.010337( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023015785 RMS 0.007880826 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 5 9 DE= -2.33D-07 DEPred=-1.21D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.76D-03 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.01716 dih -0.00039 0.00028 Eigenvalues --- 0.00027 0.01717 RFO step: Lambda= 0.00000000D+00 EMin= 2.70968083D-04 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 5.15384 0.00006 0.00751 0.00000 0.00751 5.16135 dih 0.03489 0.00000 -0.00027 -0.00014 -0.00041 0.03448 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007506 0.001800 NO RMS Displacement 0.005315 0.001200 NO Predicted change in Energy=-3.806590D-08 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 7 1.000000( 9) 5 90.000( 20) 8 1.976( 30) 0 11 10 O 7 2.731267( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.414208 -0.291875 -1.087064 11 8 0 3.109152 -3.113805 -1.203611 12 1 0 3.710155 -3.234255 -1.938811 13 1 0 3.005876 -3.989881 -0.832052 --------------------------------------------------------------------- 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 2.688433 3.465005 3.309786 2.808348 1.480965 11 O 4.583162 5.635382 4.560565 4.551401 3.823630 12 H 5.311045 6.344292 5.401483 5.178869 4.474011 13 H 5.083854 6.154179 4.864942 5.084322 4.474011 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 2.245944 1.000000 1.511111 2.467593 0.000000 11 O 4.283187 2.731267 4.414541 5.354109 2.908577 12 H 4.982653 3.402419 4.819628 5.787111 3.326041 13 H 4.840361 3.402419 5.235134 6.146215 3.753712 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 1.446351 1.176604 -0.187487 2 1 0 2.533021 1.155630 -0.051750 3 1 0 1.068267 2.091784 0.276919 4 1 0 1.234563 1.209796 -1.258243 5 6 0 0.804137 -0.054694 0.430382 6 1 0 1.001588 -0.091388 1.511296 7 1 0 -0.279708 -0.029239 0.296631 8 8 0 1.226676 -1.262598 -0.206083 9 1 0 2.185327 -1.338627 -0.062191 10 8 0 -2.989677 0.034406 -0.037790 11 1 0 -3.543405 -0.621992 -0.460588 12 1 0 -3.598576 0.718110 0.241535 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4791815 2.0346516 1.7269911 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 122.1437754832 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) 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) = -230.085799562 A.U. after 7 cycles Convg = 0.2000D-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 -0.003674852 0.001785499 -0.000804183 2 1 0.001017793 -0.004766058 -0.001833773 3 1 0.001799338 0.003971887 -0.003560592 4 1 0.000920043 0.000857424 0.005502920 5 6 0.012879213 -0.002050296 -0.007719334 6 1 -0.002252842 0.000491191 -0.007750693 7 1 -0.003810595 0.006863547 0.003324296 8 8 -0.017625527 0.013975443 0.023018649 9 1 0.010950928 -0.020866411 -0.010457883 10 8 0.006119724 -0.013675320 -0.004167729 11 1 -0.006611339 0.003455171 0.007521273 12 1 0.000288116 0.009957923 -0.003072951 ------------------------------------------------------------------- Cartesian Forces: Max 0.023018649 RMS 0.008561884 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003675( 1) 0.001785( 14) -0.000804( 27) 2 H 0.001018( 2) -0.004766( 15) -0.001834( 28) 3 H 0.001799( 3) 0.003972( 16) -0.003561( 29) 4 H 0.000920( 4) 0.000857( 17) 0.005503( 30) 5 C 0.013086( 5) -0.001874( 18) -0.007920( 31) 6 H -0.002253( 6) 0.000491( 19) -0.007751( 32) 7 H -0.004220( 7) 0.006425( 20) 0.003806( 33) 8 O -0.017626( 8) 0.013975( 21) 0.023018( 34) 9 H 0.010951( 9) -0.020866( 22) -0.010458( 35) X 7 0.000000( 10) 5 0.000684( 23) 8 -0.000002( 36) 0 10 O 7 0.000049( 11) 10 0.000684( 24) 5 -0.000137( 37) 0 11 H 11 -0.010363( 12) 7 -0.003975( 25) 10 0.000014( 38) 0 12 H 11 -0.010338( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023018245 RMS 0.007880414 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 8 10 DE= -4.09D-07 DEPred=-3.81D-08 R= 1.08D+01 Trust test= 1.08D+01 RLast= 7.52D-03 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00134 dih 0.00018 0.00026 Eigenvalues --- 0.00023 0.00137 RFO step: Lambda= 0.00000000D+00 EMin= 2.31268279D-04 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 5.16135 0.00005 0.01501 -0.00003 0.01498 5.17633 dih 0.03448 0.00000 -0.00082 0.00025 -0.00057 0.03392 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014980 0.001800 NO RMS Displacement 0.010600 0.001200 NO Predicted change in Energy=-5.935928D-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 7 1.000000( 9) 5 90.000( 20) 8 1.943( 30) 0 11 10 O 7 2.739194( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.413769 -0.291969 -1.087408 11 8 0 3.112519 -3.120546 -1.206071 12 1 0 3.713190 -3.241067 -1.941531 13 1 0 3.009575 -3.996551 -0.834252 --------------------------------------------------------------------- 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 2.688183 3.464811 3.309587 2.807921 1.480965 11 O 4.590697 5.643051 4.567549 4.558394 3.831557 12 H 5.318327 6.351756 5.408147 5.185736 4.481824 13 H 5.091661 6.162039 4.872545 5.091673 4.481824 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 2.246181 1.000000 1.511094 2.467593 0.000000 11 O 4.290873 2.739194 4.422071 5.361755 2.916022 12 H 4.990273 3.410147 4.827484 5.794987 3.333947 13 H 4.848039 3.410147 5.242375 6.153631 3.760719 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 1.448395 1.176668 -0.187580 2 1 0 2.535100 1.155780 -0.052119 3 1 0 1.070356 2.091816 0.276925 4 1 0 1.236333 1.209847 -1.258282 5 6 0 0.806435 -0.054683 0.430447 6 1 0 1.004164 -0.091365 1.511311 7 1 0 -0.277446 -0.029314 0.296971 8 8 0 1.228909 -1.262551 -0.206130 9 1 0 2.187603 -1.338504 -0.062482 10 8 0 -2.995370 0.034302 -0.037731 11 1 0 -3.549102 -0.621940 -0.460766 12 1 0 -3.604303 0.717758 0.242127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4789359 2.0275821 1.7219111 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 122.0877715264 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) 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) = -230.085800158 A.U. after 7 cycles Convg = 0.4201D-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 -0.003676460 0.001777500 -0.000805650 2 1 0.001022042 -0.004766680 -0.001834059 3 1 0.001799631 0.003972679 -0.003561241 4 1 0.000920249 0.000858129 0.005503622 5 6 0.012871089 -0.002020488 -0.007716559 6 1 -0.002250636 0.000484792 -0.007754928 7 1 -0.003800816 0.006844108 0.003317051 8 8 -0.017625484 0.013961250 0.023023475 9 1 0.010950732 -0.020866732 -0.010456986 10 8 0.006113333 -0.013655504 -0.004164323 11 1 -0.006609059 0.003451749 0.007526063 12 1 0.000285380 0.009959196 -0.003076465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023023475 RMS 0.008559515 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003676( 1) 0.001778( 14) -0.000806( 27) 2 H 0.001022( 2) -0.004767( 15) -0.001834( 28) 3 H 0.001800( 3) 0.003973( 16) -0.003561( 29) 4 H 0.000920( 4) 0.000858( 17) 0.005504( 30) 5 C 0.013078( 5) -0.001843( 18) -0.007919( 31) 6 H -0.002251( 6) 0.000485( 19) -0.007755( 32) 7 H -0.004217( 7) 0.006423( 20) 0.003805( 33) 8 O -0.017626( 8) 0.013961( 21) 0.023023( 34) 9 H 0.010951( 9) -0.020867( 22) -0.010457( 35) X 7 0.000000( 10) 5 0.000686( 23) 8 -0.000002( 36) 0 10 O 7 0.000030( 11) 10 0.000686( 24) 5 -0.000136( 37) 0 11 H 11 -0.010365( 12) 7 -0.003967( 25) 10 0.000014( 38) 0 12 H 11 -0.010340( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023023113 RMS 0.007879597 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 10 11 DE= -5.97D-07 DEPred=-5.94D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00130 dih 0.00009 0.00027 Eigenvalues --- 0.00026 0.00131 RFO step: Lambda= 0.00000000D+00 EMin= 2.60392990D-04 Quartic linear search produced a step of 1.60550. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.17633 0.00003 0.02405 0.00032 0.02437 5.20070 dih 0.03392 0.00000 -0.00091 -0.00517 -0.00608 0.02784 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.024372 0.001800 NO RMS Displacement 0.017761 0.001200 NO Predicted change in Energy=-3.656403D-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 7 1.000000( 9) 5 90.000( 20) 8 1.595( 30) 0 11 10 O 7 2.752091( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.409039 -0.292990 -1.091085 11 8 0 3.117997 -3.131514 -1.210074 12 1 0 3.715087 -3.252808 -1.948317 13 1 0 3.018635 -4.006747 -0.835471 --------------------------------------------------------------------- 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 2.685482 3.462715 3.307438 2.803325 1.480965 11 O 4.602960 5.655530 4.578917 4.569779 3.844454 12 H 5.329303 6.363169 5.418153 5.195322 4.494536 13 H 5.105277 6.175583 4.885852 5.105261 4.494536 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 2.248724 1.000000 1.510922 2.467605 0.000000 11 O 4.303380 2.752091 4.434325 5.374195 2.928140 12 H 5.003407 3.422724 4.840233 5.807804 3.346810 13 H 4.859776 3.422724 5.254191 6.165696 3.772127 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 1.451718 1.176754 -0.187881 2 1 0 2.538480 1.156028 -0.052860 3 1 0 1.073746 2.091910 0.276663 4 1 0 1.239215 1.209771 -1.258501 5 6 0 0.810173 -0.054605 0.430562 6 1 0 1.008346 -0.091125 1.511350 7 1 0 -0.273766 -0.029396 0.297524 8 8 0 1.232547 -1.262497 -0.206035 9 1 0 2.191310 -1.338304 -0.062768 10 8 0 -3.004632 0.034115 -0.037650 11 1 0 -3.557905 -0.620102 -0.464408 12 1 0 -3.614087 0.715373 0.246399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4785485 2.0161175 1.7137172 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 121.9970614896 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) = -230.085800521 A.U. after 7 cycles Convg = 0.5768D-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 -0.003679026 0.001764596 -0.000807548 2 1 0.001028935 -0.004767483 -0.001834573 3 1 0.001800146 0.003973911 -0.003562772 4 1 0.000920471 0.000859075 0.005504950 5 6 0.012857676 -0.001972608 -0.007712268 6 1 -0.002246959 0.000474721 -0.007761586 7 1 -0.003785374 0.006813255 0.003305533 8 8 -0.017625681 0.013938322 0.023030956 9 1 0.010950451 -0.020867252 -0.010455560 10 8 0.006102920 -0.013623947 -0.004159251 11 1 -0.006575869 0.003452369 0.007556562 12 1 0.000252308 0.009955041 -0.003104443 ------------------------------------------------------------------- Cartesian Forces: Max 0.023030956 RMS 0.008555726 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.003679( 1) 0.001765( 14) -0.000808( 27) 2 H 0.001029( 2) -0.004767( 15) -0.001835( 28) 3 H 0.001800( 3) 0.003974( 16) -0.003563( 29) 4 H 0.000920( 4) 0.000859( 17) 0.005505( 30) 5 C 0.013064( 5) -0.001795( 18) -0.007917( 31) 6 H -0.002247( 6) 0.000475( 19) -0.007762( 32) 7 H -0.004212( 7) 0.006419( 20) 0.003803( 33) 8 O -0.017626( 8) 0.013938( 21) 0.023031( 34) 9 H 0.010950( 9) -0.020867( 22) -0.010456( 35) X 7 0.000000( 10) 5 0.000689( 23) 8 0.000000( 36) 0 10 O 7 0.000000( 11) 10 0.000689( 24) 5 -0.000139( 37) 0 11 H 11 -0.010367( 12) 7 -0.003954( 25) 10 0.000018( 38) 0 12 H 11 -0.010344( 13) 7 -0.002435( 26) 10 -0.000018( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023031032 RMS 0.007878258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 DE= -3.63D-07 DEPred=-3.66D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.51D-02 DXMaxT set to 3.57D-01 The second derivative matrix: rAH dih rAH 0.00127 dih 0.00002 0.00030 Eigenvalues --- 0.00030 0.00127 RFO step: Lambda= 0.00000000D+00 EMin= 2.96755943D-04 Quartic linear search produced a step of -0.01772. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.20070 0.00000 -0.00043 0.00004 -0.00039 5.20031 dih 0.02784 0.00000 0.00011 0.00103 0.00114 0.02898 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-2.854763D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.7521 -DE/DX = 0.0 ! ! dih 1.5951 -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 7 1.000000( 9) 5 90.000( 20) 8 1.595( 30) 0 11 10 O 7 2.752091( 10) 10 90.000( 21) 5 180.000( 31) 0 12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 7 127.740( 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 2.409039 -0.292990 -1.091085 11 8 0 3.117997 -3.131514 -1.210074 12 1 0 3.715087 -3.252808 -1.948317 13 1 0 3.018635 -4.006747 -0.835471 --------------------------------------------------------------------- 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 2.685482 3.462715 3.307438 2.803325 1.480965 11 O 4.602960 5.655530 4.578917 4.569779 3.844454 12 H 5.329303 6.363169 5.418153 5.195322 4.494536 13 H 5.105277 6.175583 4.885852 5.105261 4.494536 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 2.248724 1.000000 1.510922 2.467605 0.000000 11 O 4.303380 2.752091 4.434325 5.374195 2.928140 12 H 5.003407 3.422724 4.840233 5.807804 3.346810 13 H 4.859776 3.422724 5.254191 6.165696 3.772127 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 1.451718 1.176754 -0.187881 2 1 0 2.538480 1.156028 -0.052860 3 1 0 1.073746 2.091910 0.276663 4 1 0 1.239215 1.209771 -1.258501 5 6 0 0.810173 -0.054605 0.430562 6 1 0 1.008346 -0.091125 1.511350 7 1 0 -0.273766 -0.029396 0.297524 8 8 0 1.232547 -1.262497 -0.206035 9 1 0 2.191310 -1.338304 -0.062768 10 8 0 -3.004632 0.034115 -0.037650 11 1 0 -3.557905 -0.620102 -0.464408 12 1 0 -3.614087 0.715373 0.246399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4785485 2.0161175 1.7137172 ********************************************************************** 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 -- -20.56381 -20.54484 -11.25798 -11.20837 -1.34469 Alpha occ. eigenvalues -- -1.33451 -0.99790 -0.82992 -0.70975 -0.66761 Alpha occ. eigenvalues -- -0.60515 -0.58886 -0.57388 -0.53045 -0.51040 Alpha occ. eigenvalues -- -0.50098 -0.46359 -0.42575 Alpha virt. eigenvalues -- 0.20483 0.23098 0.28467 0.30300 0.31555 Alpha virt. eigenvalues -- 0.31919 0.33118 0.37031 0.41334 0.43643 Alpha virt. eigenvalues -- 0.74024 0.76411 0.80058 0.82533 0.91112 Alpha virt. eigenvalues -- 0.93050 1.02081 1.05646 1.10828 1.15573 Alpha virt. eigenvalues -- 1.16250 1.16373 1.17028 1.18861 1.19081 Alpha virt. eigenvalues -- 1.23541 1.28979 1.31515 1.37818 1.39137 Alpha virt. eigenvalues -- 1.43161 1.47033 1.62712 1.73670 1.80017 Alpha virt. eigenvalues -- 1.85339 2.03082 2.04624 2.05888 2.06466 Alpha virt. eigenvalues -- 2.12240 2.23090 2.28830 2.42914 2.48431 Alpha virt. eigenvalues -- 2.55243 2.62347 2.63749 2.71727 2.75872 Alpha virt. eigenvalues -- 2.86177 2.94441 3.00178 3.19878 4.00458 Alpha virt. eigenvalues -- 4.15348 4.62101 4.84923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163695 0.383973 0.374146 0.387610 0.337627 -0.055742 2 H 0.383973 0.566047 -0.027184 -0.029679 -0.036878 -0.004492 3 H 0.374146 -0.027184 0.548464 -0.023305 -0.031774 0.001087 4 H 0.387610 -0.029679 -0.023305 0.522578 -0.035338 0.004748 5 C 0.337627 -0.036878 -0.031774 -0.035338 4.796840 0.394805 6 H -0.055742 -0.004492 0.001087 0.004748 0.394805 0.603006 7 H -0.040404 0.003850 -0.000864 -0.003987 0.405923 -0.034188 8 O -0.050193 -0.000784 0.003123 0.001902 0.211907 -0.036631 9 H -0.003957 0.003811 -0.000050 -0.000451 -0.027330 -0.004923 10 O 0.000025 0.000000 0.000001 0.000004 -0.001843 0.000017 11 H -0.000001 0.000000 0.000000 0.000000 0.000081 -0.000001 12 H -0.000002 0.000000 0.000000 0.000000 0.000080 -0.000002 7 8 9 10 11 12 1 C -0.040404 -0.050193 -0.003957 0.000025 -0.000001 -0.000002 2 H 0.003850 -0.000784 0.003811 0.000000 0.000000 0.000000 3 H -0.000864 0.003123 -0.000050 0.000001 0.000000 0.000000 4 H -0.003987 0.001902 -0.000451 0.000004 0.000000 0.000000 5 C 0.405923 0.211907 -0.027330 -0.001843 0.000081 0.000080 6 H -0.034188 -0.036631 -0.004923 0.000017 -0.000001 -0.000002 7 H 0.479670 -0.034465 0.005376 0.007386 -0.000228 -0.000225 8 O -0.034465 8.389108 0.254799 0.000008 -0.000001 0.000000 9 H 0.005376 0.254799 0.348296 -0.000001 0.000000 0.000000 10 O 0.007386 0.000008 -0.000001 8.329060 0.265238 0.264228 11 H -0.000228 -0.000001 0.000000 0.265238 0.315604 -0.018236 12 H -0.000225 0.000000 0.000000 0.264228 -0.018236 0.320437 Mulliken atomic charges: 1 1 C -0.496776 2 H 0.141337 3 H 0.156354 4 H 0.175918 5 C -0.014099 6 H 0.132314 7 H 0.212155 8 O -0.738774 9 H 0.424429 10 O -0.864123 11 H 0.437545 12 H 0.433721 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023167 5 C 0.330369 8 O -0.314345 10 O 0.007143 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 683.6531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4604 Y= 1.3444 Z= 0.5957 Tot= 2.0725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2602 YY= -27.3281 ZZ= -26.8270 XY= -1.2231 XZ= 2.0795 YZ= 0.5226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2116 YY= -6.8563 ZZ= -6.3552 XY= -1.2231 XZ= 2.0795 YZ= 0.5226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.8107 YYY= -1.8367 ZZZ= -1.0328 XYY= -10.2495 XXY= -7.0542 XXZ= -3.2658 XZZ= -4.8062 YZZ= -1.3198 YYZ= 0.8951 XYZ= -5.1527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.5239 YYYY= -165.9433 ZZZZ= -49.6925 XXXY= -38.6666 XXXZ= 17.4387 YYYX= -12.8339 YYYZ= 3.0527 ZZZX= 1.4753 ZZZY= 0.7532 XXYY= -96.8017 XXZZ= -106.2710 YYZZ= -36.0425 XXYZ= 15.2124 YYXZ= 1.5928 ZZXY= -1.8896 N-N= 1.219970614896D+02 E-N=-7.863981347386D+02 KE= 2.295493468869D+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-H22\\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,7,1.,5,90.,8,dih,0\O,7,rAH, 10,90.,5,180.,0\H,11,0.9572,7,127.74,10,0.,0\H,11,0.9572,7,127.74,10,1 80.,0\\rAH=2.75209083\dih=1.59508316\\Version=AM64L-G09RevA.01\State=1 -A\HF=-230.0858005\RMSD=5.768e-09\RMSF=8.556e-03\Dipole=-0.0210723,-0. 7646874,0.2821932\Quadrupole=-2.9240479,6.3530597,-3.4290118,-5.464150 9,-1.8810853,3.4689541\PG=C01 [X(C2H8O2)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 44.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:24 2015.