Entering Gaussian System, Link 0=g09 Input=ETOH-DON-HO2.com Output=ETOH-DON-HO2.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107761/Gau-12040.inp -scrdir=/scratch/cmayne2/107761/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12061. 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-HO2.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-HO2 --------------------------------------------------------------- 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 H9 1. O8 90. C5 dih 0 Ow H9 rAH x 90. O8 180. 0 H1w Ow 0.9572 H9 127.74 x 0. 0 H2w Ow 0.9572 H9 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 9 1.000000( 9) 8 90.000( 20) 5 0.000( 30) 0 11 10 O 9 2.000000( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.133719 1.523025 0.134490 11 8 0 0.835596 3.734367 -0.010722 12 1 0 0.286016 3.898187 0.755671 13 1 0 0.952557 4.596057 -0.410775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 10 X 1.918023 1.746079 2.804787 2.579258 1.436886 11 O 3.829256 3.121711 4.733699 4.252454 3.654535 12 H 3.980270 3.095141 4.740497 4.525263 4.021640 13 H 4.713290 4.009971 5.652870 5.028590 4.506976 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 1.631248 2.501994 1.394811 1.000000 0.000000 11 O 3.682333 4.673097 2.972367 2.000000 2.236068 12 H 3.895285 5.098019 3.637872 2.694394 2.597279 13 H 4.569823 5.478712 3.637872 2.694394 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 -1.388679 1.023823 -0.190549 2 1 0 -0.460157 1.594424 -0.081113 3 1 0 -2.183080 1.575366 0.320237 4 1 0 -1.629480 0.960318 -1.253778 5 6 0 -1.232758 -0.372111 0.390272 6 1 0 -1.001652 -0.319570 1.463835 7 1 0 -2.161261 -0.937461 0.282941 8 8 0 -0.249399 -1.141151 -0.305602 9 1 0 0.601987 -0.686560 -0.187336 10 8 0 2.353148 0.248461 0.055917 11 1 0 2.523737 1.056087 0.540552 12 1 0 3.208533 -0.011353 -0.286201 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6065185 2.9792543 2.4534199 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 129.9968107958 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) = -230.092251222 A.U. after 12 cycles Convg = 0.5098D-08 -V/T = 2.0024 ********************************************************************** 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 -- -20.59064 -20.52330 -11.25637 -11.20566 -1.37188 Alpha occ. eigenvalues -- -1.31720 -0.99408 -0.82536 -0.73590 -0.66512 Alpha occ. eigenvalues -- -0.60762 -0.59701 -0.57562 -0.52859 -0.52302 Alpha occ. eigenvalues -- -0.50419 -0.45659 -0.41293 Alpha virt. eigenvalues -- 0.18077 0.26178 0.28229 0.30798 0.32162 Alpha virt. eigenvalues -- 0.32740 0.35498 0.35872 0.42532 0.46588 Alpha virt. eigenvalues -- 0.74233 0.76298 0.80520 0.82848 0.90941 Alpha virt. eigenvalues -- 0.93353 1.00676 1.09345 1.12603 1.13555 Alpha virt. eigenvalues -- 1.14669 1.17853 1.19308 1.20800 1.21483 Alpha virt. eigenvalues -- 1.23947 1.29341 1.33056 1.36262 1.38858 Alpha virt. eigenvalues -- 1.41784 1.62023 1.64644 1.74241 1.80806 Alpha virt. eigenvalues -- 1.86575 2.00440 2.03376 2.06447 2.13322 Alpha virt. eigenvalues -- 2.13692 2.23628 2.29312 2.43730 2.49424 Alpha virt. eigenvalues -- 2.55807 2.59559 2.65673 2.72565 2.77161 Alpha virt. eigenvalues -- 2.90385 2.92489 3.00646 3.22102 4.03847 Alpha virt. eigenvalues -- 4.32954 4.61422 4.83801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165934 0.385247 0.370353 0.387519 0.341871 -0.055462 2 H 0.385247 0.558419 -0.027822 -0.028671 -0.035303 -0.004523 3 H 0.370353 -0.027822 0.561762 -0.024336 -0.032497 0.001244 4 H 0.387519 -0.028671 -0.024336 0.525004 -0.034955 0.004817 5 C 0.341871 -0.035303 -0.032497 -0.034955 4.731230 0.395785 6 H -0.055462 -0.004523 0.001244 0.004817 0.395785 0.609133 7 H -0.045934 0.004266 -0.000844 -0.004509 0.409654 -0.039647 8 O -0.051286 -0.000637 0.003221 0.002050 0.231024 -0.037124 9 H -0.003165 0.002513 -0.000014 -0.000317 -0.023824 -0.003744 10 O -0.000545 0.001314 0.000006 0.000003 0.000754 0.000115 11 H 0.000097 0.000108 -0.000002 -0.000002 -0.000069 -0.000011 12 H 0.000014 -0.000011 0.000000 0.000000 -0.000020 -0.000004 7 8 9 10 11 12 1 C -0.045934 -0.051286 -0.003165 -0.000545 0.000097 0.000014 2 H 0.004266 -0.000637 0.002513 0.001314 0.000108 -0.000011 3 H -0.000844 0.003221 -0.000014 0.000006 -0.000002 0.000000 4 H -0.004509 0.002050 -0.000317 0.000003 -0.000002 0.000000 5 C 0.409654 0.231024 -0.023824 0.000754 -0.000069 -0.000020 6 H -0.039647 -0.037124 -0.003744 0.000115 -0.000011 -0.000004 7 H 0.553414 -0.039786 0.004970 -0.000008 0.000002 0.000000 8 O -0.039786 8.436467 0.248833 -0.006100 0.000299 0.000291 9 H 0.004970 0.248833 0.268214 0.014911 -0.000311 -0.000192 10 O -0.000008 -0.006100 0.014911 8.339253 0.264631 0.266105 11 H 0.000002 0.000299 -0.000311 0.264631 0.304908 -0.016879 12 H 0.000000 0.000291 -0.000192 0.266105 -0.016879 0.299332 Mulliken atomic charges: 1 1 C -0.494643 2 H 0.145100 3 H 0.148928 4 H 0.173397 5 C 0.016349 6 H 0.129421 7 H 0.158420 8 O -0.787254 9 H 0.492127 10 O -0.880440 11 H 0.447230 12 H 0.451365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027218 5 C 0.304190 8 O -0.295127 10 O 0.018155 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 509.7383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8523 Y= 2.7790 Z= 1.1526 Tot= 4.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6470 YY= -28.6099 ZZ= -26.7578 XY= 2.2694 XZ= -0.4259 YZ= 0.4729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0246 YY= -5.9383 ZZ= -4.0862 XY= 2.2694 XZ= -0.4259 YZ= 0.4729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0316 YYY= 3.9677 ZZZ= -0.2203 XYY= 10.5184 XXY= 4.4757 XXZ= -1.2709 XZZ= 5.4866 YZZ= 0.3889 YYZ= 2.7207 XYZ= 3.9288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.6945 YYYY= -151.1751 ZZZZ= -50.5219 XXXY= 26.1997 XXXZ= -8.0021 YYYX= 12.3586 YYYZ= 2.9716 ZZZX= 2.3664 ZZZY= 1.6524 XXYY= -80.4964 XXZZ= -75.4183 YYZZ= -33.2347 XXYZ= 10.6103 YYXZ= 2.4702 ZZXY= 2.7781 N-N= 1.299968107958D+02 E-N=-8.023422358800D+02 KE= 2.295462956301D+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 -0.004347631 0.000731911 0.000133338 2 1 0.001927403 -0.005242016 -0.002619614 3 1 0.001385997 0.003454911 -0.003385673 4 1 0.000879418 0.001161855 0.005453618 5 6 0.014171609 0.006852707 -0.011937592 6 1 -0.002278402 -0.000431091 -0.007272637 7 1 -0.003724154 0.004756110 0.003767652 8 8 -0.017738009 0.005700338 0.024879312 9 1 0.010232354 -0.017510715 -0.009886907 10 8 -0.006964946 0.014692068 0.006582812 11 1 0.005776079 -0.003944604 -0.007282110 12 1 0.000680283 -0.010221472 0.001567800 ------------------------------------------------------------------- Cartesian Forces: Max 0.024879312 RMS 0.008508477 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004348( 1) 0.000732( 14) 0.000133( 27) 2 H 0.001927( 2) -0.005242( 15) -0.002620( 28) 3 H 0.001386( 3) 0.003455( 16) -0.003386( 29) 4 H 0.000879( 4) 0.001162( 17) 0.005454( 30) 5 C 0.014251( 5) 0.006867( 18) -0.011883( 31) 6 H -0.002278( 6) -0.000431( 19) -0.007273( 32) 7 H -0.003724( 7) 0.004756( 20) 0.003768( 33) 8 O -0.017998( 8) 0.005749( 21) 0.024436( 34) 9 H 0.009904( 9) -0.017048( 22) -0.008629( 35) X 9 0.000000( 10) 8 -0.000458( 23) 5 0.000252( 36) 0 10 O 9 0.000920( 11) 10 -0.000458( 24) 8 0.000575( 37) 0 11 H 11 -0.009822( 12) 9 -0.004231( 25) 10 0.000147( 38) 0 12 H 11 -0.009774( 13) 9 -0.006232( 26) 10 0.000104( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024436015 RMS 0.007650763 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=-2.61497321D-04 EMin= 4.81208554D-17 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.00092 0.00000 0.00662 0.00662 3.78607 dih 0.00000 0.00025 0.00000 0.29993 0.29993 0.29993 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.299927 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-8.059046D-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 9 1.000000( 9) 8 90.000( 20) 5 17.185( 30) 0 11 10 O 9 2.003502( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.395183 1.586981 0.264222 11 8 0 0.834303 3.737432 -0.009627 12 1 0 0.482638 3.949663 0.854966 13 1 0 0.753350 4.550711 -0.507881 --------------------------------------------------------------------- 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 2.146301 2.003370 2.981532 2.838855 1.478749 11 O 3.831949 3.123788 4.736155 4.255183 3.657783 12 H 4.070574 3.213597 4.824294 4.644351 4.036562 13 H 4.640855 3.920041 5.586427 4.924365 4.499810 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 1.515571 2.519163 1.394811 1.000000 0.000000 11 O 3.685216 4.676454 2.975869 2.003502 2.239201 12 H 3.863037 5.107891 3.641297 2.697755 2.600766 13 H 4.602626 5.475995 3.641297 2.697755 3.129183 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 -1.386661 1.026996 -0.192050 2 1 0 -0.456641 1.595154 -0.082621 3 1 0 -2.179789 1.581074 0.317970 4 1 0 -1.627159 0.963354 -1.255339 5 6 0 -1.234791 -0.368924 0.389877 6 1 0 -1.004022 -0.316212 1.463504 7 1 0 -2.164778 -0.931830 0.282549 8 8 0 -0.253214 -1.141149 -0.304984 9 1 0 0.599351 -0.688784 -0.186675 10 8 0 2.356007 0.243287 0.057095 11 1 0 2.581313 0.907721 0.708246 12 1 0 3.158094 0.123983 -0.451484 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5913256 2.9698644 2.4540089 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 129.9489422698 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) = -230.092369050 A.U. after 12 cycles Convg = 0.4451D-08 -V/T = 2.0024 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 -0.004522238 0.000980282 0.000325190 2 1 0.002070769 -0.005234137 -0.002720287 3 1 0.001421672 0.003369011 -0.003413131 4 1 0.000910607 0.001091090 0.005422326 5 6 0.013932642 0.006708076 -0.012054258 6 1 -0.002235311 -0.000444043 -0.007207796 7 1 -0.003655902 0.004781059 0.003786054 8 8 -0.017720101 0.005826671 0.024879793 9 1 0.010266353 -0.017499598 -0.009887459 10 8 -0.006896415 0.014627256 0.006578875 11 1 0.004281896 -0.004343294 -0.008041206 12 1 0.002146029 -0.009862371 0.002331898 ------------------------------------------------------------------- Cartesian Forces: Max 0.024879793 RMS 0.008497533 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004522( 1) 0.000980( 14) 0.000325( 27) 2 H 0.002071( 2) -0.005234( 15) -0.002720( 28) 3 H 0.001422( 3) 0.003369( 16) -0.003413( 29) 4 H 0.000911( 4) 0.001091( 17) 0.005422( 30) 5 C 0.014082( 5) 0.006735( 18) -0.011953( 31) 6 H -0.002235( 6) -0.000444( 19) -0.007208( 32) 7 H -0.003656( 7) 0.004781( 20) 0.003786( 33) 8 O -0.017881( 8) 0.005951( 21) 0.024342( 34) 9 H 0.009809( 9) -0.017229( 22) -0.008581( 35) X 9 0.000000( 10) 8 -0.000786( 23) 5 0.000472( 36) 0 10 O 9 0.000814( 11) 10 -0.000786( 24) 8 0.000048( 37) 0 11 H 11 -0.009799( 12) 9 -0.004342( 25) 10 0.000382( 38) 0 12 H 11 -0.009775( 13) 9 -0.006203( 26) 10 0.000090( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024341807 RMS 0.007640690 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= -1.18D-04 DEPred=-8.06D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.46D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.04305 dih -0.00031 -0.00073 Eigenvalues --- -0.00074 0.04306 RFO step: Lambda=-9.73776469D-04 EMin=-7.36028442D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.78607 0.00081 0.00000 0.01282 0.01282 3.79889 dih 0.29993 0.00047 0.00000 0.50438 0.50438 0.80430 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.504375 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-3.401739D-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 9 1.000000( 9) 8 90.000( 20) 5 46.083( 30) 0 11 10 O 9 2.010285( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.858175 1.770021 0.298589 11 8 0 0.831799 3.743369 -0.007506 12 1 0 0.830596 4.094152 0.883101 13 1 0 0.400383 4.418095 -0.531774 --------------------------------------------------------------------- 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 2.602389 2.499801 3.405533 3.272513 1.703628 11 O 3.837168 3.127819 4.740917 4.260473 3.664075 12 H 4.272818 3.471675 5.037539 4.860976 4.109691 13 H 4.466105 3.702390 5.404750 4.721892 4.445289 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 1.586990 2.644913 1.394811 1.000000 0.000000 11 O 3.690805 4.682957 2.982652 2.010285 2.245272 12 H 3.891009 5.162451 3.647932 2.704267 2.607519 13 H 4.589729 5.437259 3.647932 2.704267 3.134798 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 -1.384249 1.035158 -0.172067 2 1 0 -0.451650 1.597397 -0.054336 3 1 0 -2.174195 1.583618 0.348845 4 1 0 -1.626724 0.991044 -1.235897 5 6 0 -1.237375 -0.371305 0.385234 6 1 0 -1.004659 -0.338258 1.459227 7 1 0 -2.169916 -0.928329 0.269694 8 8 0 -0.260205 -1.135456 -0.324604 9 1 0 0.594463 -0.688819 -0.199876 10 8 0 2.361413 0.234565 0.057987 11 1 0 2.732754 0.571841 0.873206 12 1 0 3.020001 0.435515 -0.606929 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5631840 2.9554043 2.4525961 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 129.8601456646 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) = -230.092636319 A.U. after 12 cycles Convg = 0.8398D-08 -V/T = 2.0024 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 -0.004742894 0.001298085 0.000485335 2 1 0.002352905 -0.005233299 -0.002661102 3 1 0.001443992 0.003299814 -0.003458943 4 1 0.000963077 0.000918970 0.005327282 5 6 0.013643351 0.006562595 -0.012001487 6 1 -0.002265676 -0.000452694 -0.007184679 7 1 -0.003585213 0.004803110 0.003767812 8 8 -0.017716048 0.006061300 0.024888301 9 1 0.010275823 -0.017445386 -0.009923148 10 8 -0.006793199 0.014498063 0.006464294 11 1 0.001572541 -0.005564610 -0.008306476 12 1 0.004851343 -0.008745949 0.002602811 ------------------------------------------------------------------- Cartesian Forces: Max 0.024888301 RMS 0.008474843 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004743( 1) 0.001298( 14) 0.000485( 27) 2 H 0.002353( 2) -0.005233( 15) -0.002661( 28) 3 H 0.001444( 3) 0.003300( 16) -0.003459( 29) 4 H 0.000963( 4) 0.000919( 17) 0.005327( 30) 5 C 0.013793( 5) 0.006589( 18) -0.011900( 31) 6 H -0.002266( 6) -0.000453( 19) -0.007185( 32) 7 H -0.003585( 7) 0.004803( 20) 0.003768( 33) 8 O -0.017608( 8) 0.006339( 21) 0.024238( 34) 9 H 0.009649( 9) -0.017562( 22) -0.008614( 35) X 9 0.000000( 10) 8 -0.000823( 23) 5 0.000473( 36) 0 10 O 9 0.000538( 11) 10 -0.000823( 24) 8 -0.000933( 37) 0 11 H 11 -0.009770( 12) 9 -0.004730( 25) 10 0.000553( 38) 0 12 H 11 -0.009777( 13) 9 -0.006055( 26) 10 -0.000080( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024238083 RMS 0.007626641 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 2 3 DE= -2.67D-04 DEPred=-3.40D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 7.86D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: rAH dih rAH 0.04305 dih -0.00042 0.00001 Eigenvalues --- 0.00000 0.04305 RFO step: Lambda=-4.31165917D-06 EMin= 1.25078132D-06 Quartic linear search produced a step of 0.99338. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.79889 0.00054 0.01273 -0.00105 0.01168 3.81057 dih 0.80430 0.00047 0.50104 -0.71259 -0.21155 0.59275 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.211552 0.001800 NO RMS Displacement 0.149818 0.001200 NO Predicted change in Energy=-9.781890D-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 9 1.000000( 9) 8 90.000( 20) 5 33.962( 30) 0 11 10 O 9 2.016465( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.666044 1.683683 0.313388 11 8 0 0.829517 3.748778 -0.005574 12 1 0 0.682881 4.034207 0.896235 13 1 0 0.543535 4.488858 -0.541044 --------------------------------------------------------------------- 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 2.407463 2.289736 3.215649 3.096096 1.590933 11 O 3.841928 3.131500 4.745259 4.265297 3.669810 12 H 4.190653 3.364704 4.947075 4.777762 4.081400 13 H 4.552921 3.807828 5.496494 4.816128 4.482292 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 1.515831 2.579186 1.394811 1.000000 0.000000 11 O 3.695901 4.688883 2.988833 2.016465 2.250807 12 H 3.875268 5.143323 3.653979 2.710201 2.613673 13 H 4.612768 5.466852 3.653979 2.710201 3.139918 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 -1.385380 1.032951 -0.183475 2 1 0 -0.452710 1.596100 -0.070765 3 1 0 -2.175514 1.586779 0.331440 4 1 0 -1.627194 0.978289 -1.246965 5 6 0 -1.239223 -0.367921 0.387920 6 1 0 -1.007177 -0.324223 1.461677 7 1 0 -2.171836 -0.925834 0.277350 8 8 0 -0.261803 -1.139362 -0.313641 9 1 0 0.592901 -0.691719 -0.192832 10 8 0 2.365360 0.236589 0.057697 11 1 0 2.669996 0.720403 0.825390 12 1 0 3.090698 0.292213 -0.564415 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5657255 2.9487785 2.4450029 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 129.8014032431 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) = -230.092535170 A.U. after 11 cycles Convg = 0.6137D-08 -V/T = 2.0024 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 -0.004668627 0.001201067 0.000441037 2 1 0.002243675 -0.005225204 -0.002716060 3 1 0.001446345 0.003316492 -0.003442404 4 1 0.000943203 0.000990402 0.005370307 5 6 0.013702219 0.006560254 -0.012001226 6 1 -0.002236551 -0.000447995 -0.007192746 7 1 -0.003599691 0.004810614 0.003770554 8 8 -0.017732423 0.006082789 0.024889892 9 1 0.010253301 -0.017418964 -0.009882129 10 8 -0.006763591 0.014383942 0.006460795 11 1 0.002701741 -0.004969752 -0.008381156 12 1 0.003710397 -0.009283646 0.002683137 ------------------------------------------------------------------- Cartesian Forces: Max 0.024889892 RMS 0.008468576 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004669( 1) 0.001201( 14) 0.000441( 27) 2 H 0.002244( 2) -0.005225( 15) -0.002716( 28) 3 H 0.001446( 3) 0.003316( 16) -0.003442( 29) 4 H 0.000943( 4) 0.000990( 17) 0.005370( 30) 5 C 0.013869( 5) 0.006590( 18) -0.011888( 31) 6 H -0.002237( 6) -0.000448( 19) -0.007193( 32) 7 H -0.003600( 7) 0.004811( 20) 0.003771( 33) 8 O -0.017727( 8) 0.006306( 21) 0.024270( 34) 9 H 0.009730( 9) -0.017542( 22) -0.008613( 35) X 9 0.000000( 10) 8 -0.000905( 23) 5 0.000526( 36) 0 10 O 9 0.000482( 11) 10 -0.000905( 24) 8 -0.000573( 37) 0 11 H 11 -0.009792( 12) 9 -0.004515( 25) 10 0.000514( 38) 0 12 H 11 -0.009787( 13) 9 -0.006096( 26) 10 0.000012( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024270044 RMS 0.007637228 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 2 4 3 DE= 1.01D-04 DEPred=-9.78D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.12D-01 DXMaxT set to 4.24D-01 The second derivative matrix: rAH dih rAH 0.04290 dih 0.00081 0.00023 Eigenvalues --- 0.00021 0.04292 RFO step: Lambda=-4.25811060D-04 EMin= 2.10608471D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.81057 0.00048 0.00000 -0.00207 -0.00207 3.80850 dih 0.59275 0.00053 0.00000 0.42426 0.42426 1.01701 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.424259 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-1.014459D-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 9 1.000000( 9) 8 90.000( 20) 5 58.270( 30) 0 11 10 O 9 2.015370( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.038566 1.866442 0.241701 11 8 0 0.829921 3.747819 -0.005916 12 1 0 0.965265 4.171588 0.841629 13 1 0 0.261959 4.349559 -0.487123 --------------------------------------------------------------------- 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 2.793632 2.703642 3.602157 3.435016 1.833268 11 O 3.841084 3.130847 4.744489 4.264442 3.668793 12 H 4.367394 3.588915 5.143893 4.949137 4.156585 13 H 4.381893 3.595793 5.311138 4.637993 4.410678 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 1.707766 2.725301 1.394811 1.000000 0.000000 11 O 3.694997 4.687833 2.987737 2.015370 2.249826 12 H 3.934220 5.198974 3.652907 2.709149 2.612582 13 H 4.560847 5.411899 3.652907 2.709149 3.139011 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 -1.384253 1.038297 -0.158892 2 1 0 -0.450686 1.597890 -0.036319 3 1 0 -2.172679 1.582114 0.369143 4 1 0 -1.628291 1.006222 -1.222796 5 6 0 -1.238602 -0.374413 0.382708 6 1 0 -1.004324 -0.353502 1.456666 7 1 0 -2.172100 -0.928816 0.262384 8 8 0 -0.263527 -1.132096 -0.336877 9 1 0 0.591953 -0.688065 -0.208469 10 8 0 2.365056 0.232254 0.057677 11 1 0 2.810992 0.417072 0.884246 12 1 0 2.950029 0.582521 -0.614150 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5529943 2.9484818 2.4481635 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 129.8031599639 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) = -230.092727923 A.U. after 12 cycles Convg = 0.6286D-08 -V/T = 2.0024 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 -0.004767317 0.001340428 0.000460060 2 1 0.002434597 -0.005231134 -0.002563728 3 1 0.001436772 0.003312745 -0.003469774 4 1 0.000974733 0.000858995 0.005289799 5 6 0.013611815 0.006548105 -0.011873492 6 1 -0.002310333 -0.000448016 -0.007217546 7 1 -0.003583915 0.004805345 0.003740786 8 8 -0.017731705 0.006163701 0.024894844 9 1 0.010250996 -0.017401824 -0.009935881 10 8 -0.006749413 0.014399431 0.006374489 11 1 0.000490737 -0.006228416 -0.007993287 12 1 0.005943033 -0.008119361 0.002293729 ------------------------------------------------------------------- Cartesian Forces: Max 0.024894844 RMS 0.008462003 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004767( 1) 0.001340( 14) 0.000460( 27) 2 H 0.002435( 2) -0.005231( 15) -0.002564( 28) 3 H 0.001437( 3) 0.003313( 16) -0.003470( 29) 4 H 0.000975( 4) 0.000859( 17) 0.005290( 30) 5 C 0.013718( 5) 0.006567( 18) -0.011801( 31) 6 H -0.002310( 6) -0.000448( 19) -0.007218( 32) 7 H -0.003584( 7) 0.004805( 20) 0.003741( 33) 8 O -0.017510( 8) 0.006495( 21) 0.024229( 34) 9 H 0.009607( 9) -0.017701( 22) -0.008667( 35) X 9 0.000000( 10) 8 -0.000666( 23) 5 0.000336( 36) 0 10 O 9 0.000373( 11) 10 -0.000666( 24) 8 -0.001238( 37) 0 11 H 11 -0.009766( 12) 9 -0.004927( 25) 10 0.000536( 38) 0 12 H 11 -0.009784( 13) 9 -0.005935( 26) 10 -0.000201( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024228610 RMS 0.007625226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 3 5 DE= -9.16D-05 DEPred=-1.01D-04 R= 9.03D-01 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 7.1352D-01 6.3877D-01 Trust test= 9.03D-01 RLast= 2.13D-01 DXMaxT set to 6.39D-01 The second derivative matrix: rAH dih rAH 0.04282 dih -0.00026 0.00061 Eigenvalues --- 0.00061 0.04282 RFO step: Lambda=-4.03880964D-07 EMin= 6.12767251D-04 Quartic linear search produced a step of 1.45837. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.80850 0.00037 0.01401 0.00287 0.01688 3.82538 dih 1.01701 0.00034 0.31021 -0.00799 0.30222 1.31923 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000355 0.000300 NO Maximum Displacement 0.302219 0.001800 NO RMS Displacement 0.214034 0.001200 NO Predicted change in Energy=-7.496876D-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 9 1.000000( 9) 8 90.000( 20) 5 75.586( 30) 0 11 10 O 9 2.024305( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.257082 2.011449 0.093826 11 8 0 0.826622 3.755639 -0.003123 12 1 0 1.127372 4.289171 0.732489 13 1 0 0.093255 4.247616 -0.372395 --------------------------------------------------------------------- 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 3.043976 2.967767 3.873919 3.631007 2.029336 11 O 3.847972 3.136181 4.750774 4.271420 3.677086 12 H 4.499309 3.749412 5.297894 5.060857 4.233421 13 H 4.261244 3.440892 5.171114 4.531307 4.353413 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 1.936128 2.854992 1.394811 1.000000 0.000000 11 O 3.702369 4.696401 2.996672 2.024305 2.257833 12 H 4.021562 5.260040 3.661649 2.717729 2.621479 13 H 4.498494 5.369517 3.661649 2.717729 3.146419 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 -1.385452 1.040941 -0.142230 2 1 0 -0.450911 1.597668 -0.014157 3 1 0 -2.172047 1.578577 0.394790 4 1 0 -1.631820 1.023504 -1.205937 5 6 0 -1.240438 -0.379117 0.379978 6 1 0 -1.003823 -0.372967 1.453610 7 1 0 -2.174899 -0.930685 0.254223 8 8 0 -0.267880 -1.128252 -0.351860 9 1 0 0.588439 -0.687057 -0.219338 10 8 0 2.371152 0.231436 0.056550 11 1 0 2.926983 0.209885 0.835536 12 1 0 2.847241 0.784656 -0.562739 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5436738 2.9388132 2.4381513 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 129.7102709846 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) = -230.092792198 A.U. after 11 cycles Convg = 0.8656D-08 -V/T = 2.0024 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 -0.004721353 0.001287748 0.000335199 2 1 0.002477012 -0.005225115 -0.002390959 3 1 0.001413164 0.003369909 -0.003471026 4 1 0.000975639 0.000814302 0.005257216 5 6 0.013670833 0.006575935 -0.011632698 6 1 -0.002384745 -0.000434000 -0.007294934 7 1 -0.003611614 0.004802626 0.003693276 8 8 -0.017767037 0.006283861 0.024905353 9 1 0.010192804 -0.017330903 -0.009941966 10 8 -0.006697805 0.014230315 0.006231681 11 1 -0.000831317 -0.007239019 -0.007120785 12 1 0.007284419 -0.007135658 0.001429641 ------------------------------------------------------------------- Cartesian Forces: Max 0.024905353 RMS 0.008443790 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004721( 1) 0.001288( 14) 0.000335( 27) 2 H 0.002477( 2) -0.005225( 15) -0.002391( 28) 3 H 0.001413( 3) 0.003370( 16) -0.003471( 29) 4 H 0.000976( 4) 0.000814( 17) 0.005257( 30) 5 C 0.013686( 5) 0.006579( 18) -0.011622( 31) 6 H -0.002385( 6) -0.000434( 19) -0.007295( 32) 7 H -0.003612( 7) 0.004803( 20) 0.003693( 33) 8 O -0.017422( 8) 0.006660( 21) 0.024259( 34) 9 H 0.009588( 9) -0.017854( 22) -0.008766( 35) X 9 0.000000( 10) 8 -0.000367( 23) 5 0.000049( 36) 0 10 O 9 0.000133( 11) 10 -0.000367( 24) 8 -0.001468( 37) 0 11 H 11 -0.009768( 12) 9 -0.005205( 25) 10 0.000442( 38) 0 12 H 11 -0.009800( 13) 9 -0.005693( 26) 10 -0.000393( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024259038 RMS 0.007629360 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 6 DE= -6.43D-05 DEPred=-7.50D-05 R= 8.57D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.0743D+00 9.0807D-01 Trust test= 8.57D-01 RLast= 3.03D-01 DXMaxT set to 9.08D-01 The second derivative matrix: rAH dih rAH 0.04275 dih -0.00092 0.00096 Eigenvalues --- 0.00094 0.04277 RFO step: Lambda=-2.14629965D-07 EMin= 9.42729271D-04 Quartic linear search produced a step of 0.16385. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.82538 0.00013 0.00277 0.00211 0.00488 3.83026 dih 1.31923 0.00005 0.04952 -0.00341 0.04611 1.36534 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.046113 0.001800 NO RMS Displacement 0.032789 0.001200 NO Predicted change in Energy=-1.580226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 9 1.000000( 9) 8 90.000( 20) 5 78.228( 30) 0 11 10 O 9 2.026886( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.285404 2.033685 0.065025 11 8 0 0.825670 3.757897 -0.002316 12 1 0 1.147858 4.308261 0.711495 13 1 0 0.070864 4.233043 -0.349788 --------------------------------------------------------------------- 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 3.079122 3.004629 3.913416 3.656716 2.059368 11 O 3.849963 3.137724 4.752590 4.273437 3.679482 12 H 4.519405 3.773254 5.321728 5.076845 4.246816 13 H 4.244249 3.418450 5.150523 4.517872 4.345101 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 1.974629 2.875635 1.394811 1.000000 0.000000 11 O 3.704499 4.698875 2.999253 2.026886 2.260147 12 H 4.038037 5.271038 3.664173 2.720208 2.624048 13 H 4.487903 5.363622 3.664173 2.720208 3.148560 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 -1.385795 1.041274 -0.140299 2 1 0 -0.451029 1.597508 -0.011734 3 1 0 -2.172026 1.578371 0.397793 4 1 0 -1.632545 1.025490 -1.203944 5 6 0 -1.241058 -0.379601 0.379758 6 1 0 -1.004062 -0.375114 1.453314 7 1 0 -2.175742 -0.930679 0.253519 8 8 0 -0.269002 -1.127969 -0.353530 9 1 0 0.587507 -0.687248 -0.220659 10 8 0 2.372889 0.231429 0.056308 11 1 0 2.945360 0.180733 0.821774 12 1 0 2.832566 0.813220 -0.549040 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5418783 2.9359441 2.4352686 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 129.6840326641 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) = -230.092793845 A.U. after 8 cycles Convg = 0.7676D-08 -V/T = 2.0024 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 -0.004706223 0.001269283 0.000307742 2 1 0.002474980 -0.005223232 -0.002363867 3 1 0.001409269 0.003382032 -0.003469701 4 1 0.000974067 0.000812703 0.005255300 5 6 0.013685570 0.006579306 -0.011586997 6 1 -0.002395443 -0.000430907 -0.007310066 7 1 -0.003617800 0.004803345 0.003684517 8 8 -0.017775298 0.006311419 0.024907430 9 1 0.010179408 -0.017314233 -0.009938626 10 8 -0.006683959 0.014183888 0.006203014 11 1 -0.001004718 -0.007393857 -0.006948583 12 1 0.007460146 -0.006979747 0.001259836 ------------------------------------------------------------------- Cartesian Forces: Max 0.024907430 RMS 0.008439470 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004706( 1) 0.001269( 14) 0.000308( 27) 2 H 0.002475( 2) -0.005223( 15) -0.002364( 28) 3 H 0.001409( 3) 0.003382( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005255( 30) 5 C 0.013686( 5) 0.006579( 18) -0.011587( 31) 6 H -0.002395( 6) -0.000431( 19) -0.007310( 32) 7 H -0.003618( 7) 0.004803( 20) 0.003685( 33) 8 O -0.017416( 8) 0.006691( 21) 0.024268( 34) 9 H 0.009592( 9) -0.017884( 22) -0.008785( 35) X 9 0.000000( 10) 8 -0.000319( 23) 5 0.000000( 36) 0 10 O 9 0.000079( 11) 10 -0.000319( 24) 8 -0.001483( 37) 0 11 H 11 -0.009771( 12) 9 -0.005242( 25) 10 0.000422( 38) 0 12 H 11 -0.009805( 13) 9 -0.005645( 26) 10 -0.000422( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024268253 RMS 0.007631332 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 5 6 7 DE= -1.65D-06 DEPred=-1.58D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.5272D+00 1.3911D-01 Trust test= 1.04D+00 RLast= 4.64D-02 DXMaxT set to 9.08D-01 The second derivative matrix: rAH dih rAH 0.04248 dih -0.00234 0.00120 Eigenvalues --- 0.00107 0.04261 RFO step: Lambda=-1.30313712D-07 EMin= 1.07242025D-03 Quartic linear search produced a step of 0.15272. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83026 0.00008 0.00074 0.00148 0.00223 3.83249 dih 1.36534 0.00000 0.00704 -0.00334 0.00370 1.36904 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003698 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-8.185112D-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 9 1.000000( 9) 8 90.000( 20) 5 78.440( 30) 0 11 10 O 9 2.028065( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.287610 2.035465 0.062650 11 8 0 0.825234 3.758930 -0.001947 12 1 0 1.149093 4.310641 0.710066 13 1 0 0.068758 4.232728 -0.347621 --------------------------------------------------------------------- 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 3.081900 3.007541 3.916554 3.658727 2.061771 11 O 3.850873 3.138431 4.753421 4.274359 3.680577 12 H 4.521767 3.775779 5.324346 5.078854 4.248810 13 H 4.243712 3.417362 5.149618 4.517666 4.345325 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 1.977745 2.877295 1.394811 1.000000 0.000000 11 O 3.705473 4.700007 3.000432 2.028065 2.261205 12 H 4.040255 5.272863 3.665328 2.721341 2.625223 13 H 4.487823 5.364068 3.665328 2.721341 3.149539 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 -1.385871 1.041433 -0.140167 2 1 0 -0.450976 1.597457 -0.011627 3 1 0 -2.171948 1.578658 0.398021 4 1 0 -1.632699 1.025781 -1.203796 5 6 0 -1.241401 -0.379512 0.379773 6 1 0 -1.004327 -0.375157 1.453313 7 1 0 -2.176212 -0.930381 0.253559 8 8 0 -0.269558 -1.128033 -0.353640 9 1 0 0.587055 -0.687506 -0.220797 10 8 0 2.373693 0.231302 0.056273 11 1 0 2.947515 0.178224 0.820565 12 1 0 2.832144 0.815243 -0.547935 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5408622 2.9344337 2.4341023 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 129.6717989533 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) = -230.092793990 A.U. after 6 cycles Convg = 0.9758D-08 -V/T = 2.0024 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 -0.004704442 0.001268209 0.000304431 2 1 0.002474667 -0.005222308 -0.002361595 3 1 0.001409468 0.003383363 -0.003469587 4 1 0.000973847 0.000812715 0.005255377 5 6 0.013683742 0.006575083 -0.011577213 6 1 -0.002396025 -0.000430264 -0.007312660 7 1 -0.003617836 0.004804780 0.003682609 8 8 -0.017777737 0.006324978 0.024908006 9 1 0.010175734 -0.017307854 -0.009935999 10 8 -0.006676331 0.014163329 0.006194368 11 1 -0.001020202 -0.007405775 -0.006935490 12 1 0.007475114 -0.006966256 0.001247754 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908006 RMS 0.008437580 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004704( 1) 0.001268( 14) 0.000304( 27) 2 H 0.002475( 2) -0.005222( 15) -0.002362( 28) 3 H 0.001409( 3) 0.003383( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005255( 30) 5 C 0.013682( 5) 0.006575( 18) -0.011578( 31) 6 H -0.002396( 6) -0.000430( 19) -0.007313( 32) 7 H -0.003618( 7) 0.004805( 20) 0.003683( 33) 8 O -0.017416( 8) 0.006706( 21) 0.024269( 34) 9 H 0.009594( 9) -0.017897( 22) -0.008789( 35) X 9 0.000000( 10) 8 -0.000315( 23) 5 -0.000004( 36) 0 10 O 9 0.000057( 11) 10 -0.000315( 24) 8 -0.001487( 37) 0 11 H 11 -0.009773( 12) 9 -0.005241( 25) 10 0.000420( 38) 0 12 H 11 -0.009806( 13) 9 -0.005637( 26) 10 -0.000424( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024269025 RMS 0.007632087 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 6 7 8 DE= -1.45D-07 DEPred=-8.19D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 4.32D-03 DXMaxT set to 9.08D-01 The second derivative matrix: rAH dih rAH 0.03502 dih -0.00894 0.00271 Eigenvalues --- 0.00040 0.03733 RFO step: Lambda=-1.11385913D-07 EMin= 3.99199135D-04 Quartic linear search produced a step of 1.79345. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83249 0.00006 0.00400 -0.00340 0.00060 3.83309 dih 1.36904 0.00000 0.00663 -0.01542 -0.00879 1.36025 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008785 0.001800 NO RMS Displacement 0.006227 0.001200 NO Predicted change in Energy=-8.677166D-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 9 1.000000( 9) 8 90.000( 20) 5 77.937( 30) 0 11 10 O 9 2.028384( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.282352 2.031237 0.068277 11 8 0 0.825116 3.759209 -0.001848 12 1 0 1.144995 4.307719 0.714424 13 1 0 0.072620 4.236207 -0.351780 --------------------------------------------------------------------- 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 3.075290 3.000612 3.909093 3.653939 2.056061 11 O 3.851119 3.138621 4.753645 4.274608 3.680873 12 H 4.518610 3.771813 5.320430 5.076490 4.247016 13 H 4.247607 3.422199 5.154151 4.520875 4.347666 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 1.970350 2.873352 1.394811 1.000000 0.000000 11 O 3.705736 4.700312 3.000751 2.028384 2.261491 12 H 4.037807 5.271543 3.665639 2.721647 2.625540 13 H 4.490543 5.365970 3.665639 2.721647 3.149803 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 -1.385843 1.041488 -0.140528 2 1 0 -0.450897 1.597458 -0.012123 3 1 0 -2.171883 1.578949 0.397479 4 1 0 -1.632641 1.025546 -1.204159 5 6 0 -1.241527 -0.379318 0.379836 6 1 0 -1.004485 -0.374670 1.453381 7 1 0 -2.176389 -0.930132 0.253757 8 8 0 -0.269736 -1.128151 -0.353328 9 1 0 0.586917 -0.687668 -0.220589 10 8 0 2.373917 0.231190 0.056307 11 1 0 2.944604 0.183521 0.823298 12 1 0 2.835550 0.809668 -0.550726 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5404537 2.9339079 2.4338774 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 129.6683369966 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) = -230.092794020 A.U. after 7 cycles Convg = 0.5213D-08 -V/T = 2.0024 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 -0.004707132 0.001272389 0.000308934 2 1 0.002475228 -0.005222023 -0.002366608 3 1 0.001410671 0.003381285 -0.003469899 4 1 0.000974129 0.000812954 0.005255811 5 6 0.013678180 0.006570598 -0.011580747 6 1 -0.002393807 -0.000430540 -0.007310905 7 1 -0.003616190 0.004805774 0.003683239 8 8 -0.017777636 0.006329440 0.024907948 9 1 0.010176118 -0.017306792 -0.009934704 10 8 -0.006673437 0.014158040 0.006194453 11 1 -0.000989657 -0.007375925 -0.006970189 12 1 0.007443535 -0.006995200 0.001282667 ------------------------------------------------------------------- Cartesian Forces: Max 0.024907948 RMS 0.008437094 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004707( 1) 0.001272( 14) 0.000309( 27) 2 H 0.002475( 2) -0.005222( 15) -0.002367( 28) 3 H 0.001411( 3) 0.003381( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005256( 30) 5 C 0.013680( 5) 0.006571( 18) -0.011580( 31) 6 H -0.002394( 6) -0.000431( 19) -0.007311( 32) 7 H -0.003616( 7) 0.004806( 20) 0.003683( 33) 8 O -0.017417( 8) 0.006710( 21) 0.024267( 34) 9 H 0.009595( 9) -0.017901( 22) -0.008788( 35) X 9 0.000000( 10) 8 -0.000323( 23) 5 0.000005( 36) 0 10 O 9 0.000053( 11) 10 -0.000323( 24) 8 -0.001487( 37) 0 11 H 11 -0.009773( 12) 9 -0.005231( 25) 10 0.000423( 38) 0 12 H 11 -0.009807( 13) 9 -0.005643( 26) 10 -0.000418( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024267153 RMS 0.007632190 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 7 8 9 DE= -3.00D-08 DEPred=-8.68D-08 R= 3.46D-01 Trust test= 3.46D-01 RLast= 8.81D-03 DXMaxT set to 9.08D-01 The second derivative matrix: rAH dih rAH 0.02513 dih 0.00118 0.00112 Eigenvalues --- 0.00106 0.02519 RFO step: Lambda=-1.15872703D-07 EMin= 1.05706064D-03 Quartic linear search produced a step of -0.13699. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83309 0.00005 -0.00008 0.00208 0.00200 3.83509 dih 1.36025 0.00000 0.00120 0.00109 0.00229 1.36255 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002294 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-5.881024D-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 9 1.000000( 9) 8 90.000( 20) 5 78.068( 30) 0 11 10 O 9 2.029443( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.283731 2.032341 0.066813 11 8 0 0.824725 3.760136 -0.001517 12 1 0 1.145647 4.309482 0.713647 13 1 0 0.071186 4.236299 -0.350341 --------------------------------------------------------------------- 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 3.077019 3.002425 3.911043 3.655193 2.057553 11 O 3.851936 3.139256 4.754391 4.275437 3.681857 12 H 4.520335 3.773597 5.322298 5.077994 4.248561 13 H 4.247546 3.421758 5.153839 4.521028 4.348108 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 1.972279 2.874382 1.394811 1.000000 0.000000 11 O 3.706611 4.701328 3.001810 2.029443 2.262441 12 H 4.039476 5.272991 3.666676 2.722664 2.626595 13 H 4.490762 5.366559 3.666676 2.722664 3.150683 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 -1.385905 1.041632 -0.140449 2 1 0 -0.450843 1.597414 -0.012080 3 1 0 -2.171808 1.579228 0.397622 4 1 0 -1.632769 1.025777 -1.204066 5 6 0 -1.241839 -0.379221 0.379856 6 1 0 -1.004733 -0.374657 1.453387 7 1 0 -2.176816 -0.929847 0.253812 8 8 0 -0.270238 -1.128219 -0.353392 9 1 0 0.586509 -0.687909 -0.220688 10 8 0 2.374639 0.231068 0.056280 11 1 0 2.946174 0.181889 0.822545 12 1 0 2.835540 0.810847 -0.550069 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5395275 2.9325400 2.4328406 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 129.6573425275 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) = -230.092794115 A.U. after 7 cycles Convg = 0.2164D-08 -V/T = 2.0024 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 -0.004705901 0.001271892 0.000306547 2 1 0.002475031 -0.005221183 -0.002365149 3 1 0.001410979 0.003382224 -0.003469839 4 1 0.000973973 0.000812978 0.005255915 5 6 0.013675997 0.006566467 -0.011572600 6 1 -0.002394081 -0.000430013 -0.007312977 7 1 -0.003616037 0.004807100 0.003681636 8 8 -0.017779726 0.006341674 0.024908405 9 1 0.010172989 -0.017301201 -0.009932298 10 8 -0.006666543 0.014139731 0.006186972 11 1 -0.000999979 -0.007383165 -0.006962510 12 1 0.007453299 -0.006986505 0.001275898 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908405 RMS 0.008435409 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004706( 1) 0.001272( 14) 0.000307( 27) 2 H 0.002475( 2) -0.005221( 15) -0.002365( 28) 3 H 0.001411( 3) 0.003382( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005256( 30) 5 C 0.013677( 5) 0.006567( 18) -0.011572( 31) 6 H -0.002394( 6) -0.000430( 19) -0.007313( 32) 7 H -0.003616( 7) 0.004807( 20) 0.003682( 33) 8 O -0.017418( 8) 0.006723( 21) 0.024268( 34) 9 H 0.009597( 9) -0.017913( 22) -0.008792( 35) X 9 0.000000( 10) 8 -0.000319( 23) 5 0.000002( 36) 0 10 O 9 0.000034( 11) 10 -0.000319( 24) 8 -0.001490( 37) 0 11 H 11 -0.009775( 12) 9 -0.005230( 25) 10 0.000422( 38) 0 12 H 11 -0.009808( 13) 9 -0.005636( 26) 10 -0.000420( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024267576 RMS 0.007632850 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 9 10 DE= -9.53D-08 DEPred=-5.88D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.04D-03 DXMaxT set to 9.08D-01 The second derivative matrix: rAH dih rAH 0.01569 dih -0.00177 -0.00040 Eigenvalues --- -0.00060 0.01588 RFO step: Lambda=-5.96052315D-04 EMin=-5.96049334D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -1.81D-06. Quartic linear search produced a step of 1.65170. Maximum step size ( 0.908) exceeded in Quadratic search. -- Step size scaled by 0.908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83509 0.00003 0.00331 -0.09817 -0.09486 3.74023 dih 1.36255 0.00000 0.00379 -0.90275 -0.89896 0.46359 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.898960 0.001800 NO RMS Displacement 0.639190 0.001200 NO Predicted change in Energy=-2.382226D-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 9 1.000000( 9) 8 90.000( 20) 5 26.562( 30) 0 11 10 O 9 1.979244( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.546163 1.637330 0.301574 11 8 0 0.843259 3.716202 -0.017211 12 1 0 0.605879 3.966545 0.875656 13 1 0 0.648021 4.491369 -0.543738 --------------------------------------------------------------------- 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 2.289737 2.161463 3.106860 2.983618 1.534021 11 O 3.813323 3.109451 4.719168 4.236301 3.635294 12 H 4.108575 3.272279 4.864397 4.692467 4.028331 13 H 4.570019 3.840641 5.517385 4.839689 4.464281 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 1.501098 2.547836 1.394811 1.000000 0.000000 11 O 3.665263 4.653205 2.951611 1.979244 2.217523 12 H 3.836003 5.094623 3.617573 2.674481 2.576615 13 H 4.587170 5.443456 3.617573 2.674481 3.109139 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 -1.384491 1.025702 -0.187976 2 1 0 -0.456731 1.596906 -0.075280 3 1 0 -2.180154 1.574553 0.323743 4 1 0 -1.623836 0.965751 -1.251740 5 6 0 -1.227819 -0.372138 0.388039 6 1 0 -0.998170 -0.323198 1.462086 7 1 0 -2.155568 -0.938098 0.277467 8 8 0 -0.242721 -1.137617 -0.309299 9 1 0 0.608017 -0.682536 -0.188291 10 8 0 2.339688 0.243777 0.058021 11 1 0 2.602246 0.812294 0.781957 12 1 0 3.102323 0.223662 -0.520092 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6070775 3.0000439 2.4797610 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 130.2006906258 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) = -230.092403831 A.U. after 13 cycles Convg = 0.4525D-08 -V/T = 2.0024 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 -0.004623695 0.001090685 0.000438579 2 1 0.002157554 -0.005255061 -0.002741938 3 1 0.001421241 0.003323808 -0.003427668 4 1 0.000931286 0.001041467 0.005392718 5 6 0.013902640 0.006767760 -0.012264769 6 1 -0.002233224 -0.000460705 -0.007142373 7 1 -0.003637843 0.004753352 0.003825216 8 8 -0.017648422 0.005543586 0.024857837 9 1 0.010366696 -0.017664613 -0.009969525 10 8 -0.007078557 0.015129980 0.006761142 11 1 0.003419662 -0.004702932 -0.008227191 12 1 0.003022660 -0.009567326 0.002497973 ------------------------------------------------------------------- Cartesian Forces: Max 0.024857837 RMS 0.008541948 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004624( 1) 0.001091( 14) 0.000439( 27) 2 H 0.002158( 2) -0.005255( 15) -0.002742( 28) 3 H 0.001421( 3) 0.003324( 16) -0.003428( 29) 4 H 0.000931( 4) 0.001041( 17) 0.005393( 30) 5 C 0.014073( 5) 0.006798( 18) -0.012149( 31) 6 H -0.002233( 6) -0.000461( 19) -0.007142( 32) 7 H -0.003638( 7) 0.004753( 20) 0.003825( 33) 8 O -0.017774( 8) 0.005693( 21) 0.024292( 34) 9 H 0.009685( 9) -0.016985( 22) -0.008488( 35) X 9 0.000000( 10) 8 -0.000818( 23) 5 0.000538( 36) 0 10 O 9 0.001310( 11) 10 -0.000818( 24) 8 -0.000210( 37) 0 11 H 11 -0.009752( 12) 9 -0.004532( 25) 10 0.000481( 38) 0 12 H 11 -0.009738( 13) 9 -0.006284( 26) 10 0.000057( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024292471 RMS 0.007617973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 DE= 3.90D-04 DEPred=-2.38D-04 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.04D-01 DXMaxT set to 4.54D-01 The second derivative matrix: rAH dih rAH 0.01392 dih -0.00201 0.00137 Eigenvalues --- 0.00105 0.01423 RFO step: Lambda=-4.57064872D-04 EMin= 1.05195983D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.454) exceeded in Quadratic search. -- Step size scaled by 0.920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.74023 0.00131 0.00000 0.14413 0.14413 3.88436 dih 0.46359 0.00054 0.00000 0.43055 0.43055 0.89414 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.430552 0.001800 NO RMS Displacement 0.321052 0.001200 NO Predicted change in Energy=-1.160953D-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 9 1.000000( 9) 8 90.000( 20) 5 51.230( 30) 0 11 10 O 9 2.055515( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 1.936414 1.809812 0.279595 11 8 0 0.815100 3.782953 0.006634 12 1 0 0.873120 4.163856 0.882864 13 1 0 0.324461 4.427559 -0.503256 --------------------------------------------------------------------- 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 2.684177 2.587222 3.488436 3.343270 1.756900 11 O 3.872096 3.154939 4.772791 4.295853 3.706077 12 H 4.348163 3.551413 5.115238 4.933473 4.170332 13 H 4.465543 3.687066 5.397679 4.722039 4.470304 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 1.632772 2.677380 1.394811 1.000000 0.000000 11 O 3.728172 4.726339 3.027882 2.055515 2.285857 12 H 3.947373 5.219473 3.692190 2.747717 2.652555 13 H 4.613486 5.467556 3.692190 2.747717 3.172357 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 -1.386334 1.042478 -0.167213 2 1 0 -0.448411 1.595905 -0.050021 3 1 0 -2.170049 1.596464 0.357252 4 1 0 -1.631722 1.003798 -1.230586 5 6 0 -1.250863 -0.366946 0.385477 6 1 0 -1.015309 -0.339276 1.459002 7 1 0 -2.188675 -0.915167 0.270492 8 8 0 -0.282331 -1.137730 -0.329014 9 1 0 0.576634 -0.699216 -0.204988 10 8 0 2.392425 0.227771 0.057192 11 1 0 2.798501 0.498608 0.880588 12 1 0 3.021457 0.485371 -0.616746 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5196570 2.8958112 2.4095966 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 129.3882195183 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) = -230.092684807 A.U. after 12 cycles Convg = 0.7152D-08 -V/T = 2.0024 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 -0.004734095 0.001343225 0.000427527 2 1 0.002391598 -0.005196085 -0.002608592 3 1 0.001462991 0.003320305 -0.003465326 4 1 0.000965402 0.000891312 0.005316680 5 6 0.013493683 0.006357804 -0.011668331 6 1 -0.002276858 -0.000433310 -0.007261576 7 1 -0.003562821 0.004863083 0.003700960 8 8 -0.017801054 0.006606026 0.024908222 9 1 0.010152636 -0.017211208 -0.009831316 10 8 -0.006487616 0.013728193 0.006147283 11 1 0.001049559 -0.005802001 -0.008276278 12 1 0.005346576 -0.008467343 0.002610747 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908222 RMS 0.008402177 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004734( 1) 0.001343( 14) 0.000428( 27) 2 H 0.002392( 2) -0.005196( 15) -0.002609( 28) 3 H 0.001463( 3) 0.003320( 16) -0.003465( 29) 4 H 0.000965( 4) 0.000891( 17) 0.005317( 30) 5 C 0.013620( 5) 0.006380( 18) -0.011583( 31) 6 H -0.002277( 6) -0.000433( 19) -0.007262( 32) 7 H -0.003563( 7) 0.004863( 20) 0.003701( 33) 8 O -0.017573( 8) 0.006946( 21) 0.024226( 34) 9 H 0.009707( 9) -0.018115( 22) -0.008753( 35) X 9 0.000000( 10) 8 -0.000789( 23) 5 0.000399( 36) 0 10 O 9 -0.000289( 11) 10 -0.000789( 24) 8 -0.001210( 37) 0 11 H 11 -0.009821( 12) 9 -0.004669( 25) 10 0.000533( 38) 0 12 H 11 -0.009833( 13) 9 -0.005831( 26) 10 -0.000134( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024226258 RMS 0.007650690 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 12 10 DE= 1.09D-04 DEPred=-1.16D-04 R=-9.42D-01 Trust test=-9.42D-01 RLast= 4.71D-01 DXMaxT set to 2.27D-01 The second derivative matrix: rAH dih rAH 0.01363 dih -0.00060 0.00064 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99760. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.88436 -0.00029 -0.04915 0.00000 -0.04915 3.83521 dih 0.89414 0.00040 0.46729 0.00000 0.46729 1.36143 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000348 0.000300 NO Maximum Displacement 0.467286 0.001800 NO RMS Displacement 0.332243 0.001200 NO Predicted change in Energy=-9.122550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 9 1.000000( 9) 8 90.000( 20) 5 78.004( 30) 0 11 10 O 9 2.029506( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.283056 2.031800 0.067530 11 8 0 0.824702 3.760190 -0.001497 12 1 0 1.145114 4.309128 0.714210 13 1 0 0.071673 4.236763 -0.350864 --------------------------------------------------------------------- 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 3.076173 3.001538 3.910089 3.654579 2.056823 11 O 3.851985 3.139293 4.754435 4.275486 3.681915 12 H 4.519948 3.773103 5.321813 5.077708 4.248352 13 H 4.248063 3.422392 5.154435 4.521458 4.348427 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 1.971334 2.873878 1.394811 1.000000 0.000000 11 O 3.706663 4.701388 3.001873 2.029506 2.262497 12 H 4.039184 5.272844 3.666737 2.722724 2.626657 13 H 4.491127 5.366822 3.666737 2.722724 3.150735 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 -1.385903 1.041642 -0.140496 2 1 0 -0.450831 1.597413 -0.012146 3 1 0 -2.171798 1.579272 0.397553 4 1 0 -1.632764 1.025750 -1.204113 5 6 0 -1.241862 -0.379193 0.379864 6 1 0 -1.004759 -0.374592 1.453396 7 1 0 -2.176848 -0.929808 0.253839 8 8 0 -0.270271 -1.128236 -0.353351 9 1 0 0.586483 -0.687935 -0.220662 10 8 0 2.374683 0.231050 0.056284 11 1 0 2.945817 0.182563 0.822891 12 1 0 2.835992 0.810128 -0.550425 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5394559 2.9324442 2.4327909 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 129.6566737497 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) = -230.092794116 A.U. after 12 cycles Convg = 0.6574D-08 -V/T = 2.0024 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 -0.004706221 0.001272429 0.000307098 2 1 0.002475093 -0.005221127 -0.002365785 3 1 0.001411142 0.003381968 -0.003469881 4 1 0.000974005 0.000813014 0.005255974 5 6 0.013675224 0.006565784 -0.011572912 6 1 -0.002393795 -0.000430039 -0.007312791 7 1 -0.003615819 0.004807264 0.003681691 8 8 -0.017779754 0.006342498 0.024908411 9 1 0.010172983 -0.017300953 -0.009932080 10 8 -0.006666037 0.014138705 0.006186853 11 1 -0.000996104 -0.007379348 -0.006966968 12 1 0.007449282 -0.006990193 0.001280391 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908411 RMS 0.008435316 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004706( 1) 0.001272( 14) 0.000307( 27) 2 H 0.002475( 2) -0.005221( 15) -0.002366( 28) 3 H 0.001411( 3) 0.003382( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005256( 30) 5 C 0.013676( 5) 0.006566( 18) -0.011572( 31) 6 H -0.002394( 6) -0.000430( 19) -0.007313( 32) 7 H -0.003616( 7) 0.004807( 20) 0.003682( 33) 8 O -0.017418( 8) 0.006724( 21) 0.024267( 34) 9 H 0.009597( 9) -0.017914( 22) -0.008791( 35) X 9 0.000000( 10) 8 -0.000320( 23) 5 0.000003( 36) 0 10 O 9 0.000033( 11) 10 -0.000320( 24) 8 -0.001490( 37) 0 11 H 11 -0.009775( 12) 9 -0.005229( 25) 10 0.000422( 38) 0 12 H 11 -0.009808( 13) 9 -0.005637( 26) 10 -0.000419( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024267345 RMS 0.007632877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 The second derivative matrix: rAH dih rAH 0.01349 dih 0.00006 0.00078 Eigenvalues --- 0.00078 0.01349 RFO step: Lambda=-9.44052351D-08 EMin= 7.81347051D-04 Quartic linear search produced a step of 0.05926. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83521 0.00003 0.00001 0.00242 0.00243 3.83764 dih 1.36143 0.00000 -0.00007 0.00425 0.00418 1.36560 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004179 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-4.705511D-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 9 1.000000( 9) 8 90.000( 20) 5 78.243( 30) 0 11 10 O 9 2.030791( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.285561 2.033812 0.064857 11 8 0 0.824228 3.761315 -0.001095 12 1 0 1.146535 4.311775 0.712588 13 1 0 0.069303 4.236365 -0.348439 --------------------------------------------------------------------- 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 3.079319 3.004836 3.913639 3.656860 2.059539 11 O 3.852977 3.140063 4.755341 4.276491 3.683108 12 H 4.522581 3.775930 5.324738 5.079944 4.250559 13 H 4.247414 3.421128 5.153377 4.521179 4.348637 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 1.974851 2.875753 1.394811 1.000000 0.000000 11 O 3.707724 4.702621 3.003158 2.030791 2.263650 12 H 4.041644 5.274860 3.667995 2.723959 2.627937 13 H 4.491002 5.367282 3.667995 2.723959 3.151802 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 -1.385986 1.041815 -0.140345 2 1 0 -0.450776 1.597357 -0.012019 3 1 0 -2.171714 1.579581 0.397812 4 1 0 -1.632934 1.026073 -1.203944 5 6 0 -1.242235 -0.379100 0.379880 6 1 0 -1.005047 -0.374647 1.453393 7 1 0 -2.177359 -0.929486 0.253879 8 8 0 -0.270876 -1.128303 -0.353478 9 1 0 0.585991 -0.688214 -0.220817 10 8 0 2.375559 0.230913 0.056245 11 1 0 2.948219 0.179731 0.821537 12 1 0 2.835478 0.812432 -0.549183 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5383533 2.9308025 2.4315209 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 129.6433671023 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) = -230.092794172 A.U. after 7 cycles Convg = 0.3297D-08 -V/T = 2.0024 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 -0.004704295 0.001271194 0.000303440 2 1 0.002474762 -0.005220127 -0.002363220 3 1 0.001411356 0.003383452 -0.003469760 4 1 0.000973770 0.000813013 0.005256041 5 6 0.013673311 0.006561270 -0.011562186 6 1 -0.002394462 -0.000429340 -0.007315637 7 1 -0.003615868 0.004808779 0.003679589 8 8 -0.017782372 0.006357151 0.024908983 9 1 0.010169015 -0.017294143 -0.009929268 10 8 -0.006657839 0.014116575 0.006177482 11 1 -0.001013568 -0.007392843 -0.006952156 12 1 0.007466188 -0.006974982 0.001266690 ------------------------------------------------------------------- Cartesian Forces: Max 0.024908983 RMS 0.008433282 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.004704( 1) 0.001271( 14) 0.000303( 27) 2 H 0.002475( 2) -0.005220( 15) -0.002363( 28) 3 H 0.001411( 3) 0.003383( 16) -0.003470( 29) 4 H 0.000974( 4) 0.000813( 17) 0.005256( 30) 5 C 0.013673( 5) 0.006561( 18) -0.011562( 31) 6 H -0.002394( 6) -0.000429( 19) -0.007316( 32) 7 H -0.003616( 7) 0.004809( 20) 0.003680( 33) 8 O -0.017418( 8) 0.006740( 21) 0.024268( 34) 9 H 0.009599( 9) -0.017928( 22) -0.008796( 35) X 9 0.000000( 10) 8 -0.000315( 23) 5 -0.000001( 36) 0 10 O 9 0.000010( 11) 10 -0.000315( 24) 8 -0.001494( 37) 0 11 H 11 -0.009776( 12) 9 -0.005228( 25) 10 0.000420( 38) 0 12 H 11 -0.009810( 13) 9 -0.005628( 26) 10 -0.000422( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024268157 RMS 0.007633689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 13 14 DE= -5.61D-08 DEPred=-4.71D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.83D-03 DXMaxT set to 2.27D-01 The second derivative matrix: rAH dih rAH 0.01163 dih -0.00088 0.00146 Eigenvalues --- 0.00138 0.01171 RFO step: Lambda= 0.00000000D+00 EMin= 1.38423439D-03 Quartic linear search produced a step of 0.23801. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.83764 0.00001 0.00058 0.00024 0.00082 3.83846 dih 1.36560 0.00000 0.00099 -0.00151 -0.00052 1.36509 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-4.152402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.0308 -DE/DX = 0.0 ! ! dih 78.2434 -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 9 1.000000( 9) 8 90.000( 20) 5 78.243( 30) 0 11 10 O 9 2.030791( 10) 10 90.000( 21) 8 180.000( 31) 0 12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 9 127.740( 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 2.285561 2.033812 0.064857 11 8 0 0.824228 3.761315 -0.001095 12 1 0 1.146535 4.311775 0.712588 13 1 0 0.069303 4.236365 -0.348439 --------------------------------------------------------------------- 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 3.079319 3.004836 3.913639 3.656860 2.059539 11 O 3.852977 3.140063 4.755341 4.276491 3.683108 12 H 4.522581 3.775930 5.324738 5.079944 4.250559 13 H 4.247414 3.421128 5.153377 4.521179 4.348637 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 1.974851 2.875753 1.394811 1.000000 0.000000 11 O 3.707724 4.702621 3.003158 2.030791 2.263650 12 H 4.041644 5.274860 3.667995 2.723959 2.627937 13 H 4.491002 5.367282 3.667995 2.723959 3.151802 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 -1.385986 1.041815 -0.140345 2 1 0 -0.450776 1.597357 -0.012019 3 1 0 -2.171714 1.579581 0.397812 4 1 0 -1.632934 1.026073 -1.203944 5 6 0 -1.242235 -0.379100 0.379880 6 1 0 -1.005047 -0.374647 1.453393 7 1 0 -2.177359 -0.929486 0.253879 8 8 0 -0.270876 -1.128303 -0.353478 9 1 0 0.585991 -0.688214 -0.220817 10 8 0 2.375559 0.230913 0.056245 11 1 0 2.948219 0.179731 0.821537 12 1 0 2.835478 0.812432 -0.549183 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5383533 2.9308025 2.4315209 ********************************************************************** 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 -- -20.59066 -20.52406 -11.25586 -11.20401 -1.37154 Alpha occ. eigenvalues -- -1.31765 -0.99297 -0.82466 -0.73550 -0.66412 Alpha occ. eigenvalues -- -0.60678 -0.59655 -0.57570 -0.52767 -0.52276 Alpha occ. eigenvalues -- -0.50323 -0.45624 -0.41314 Alpha virt. eigenvalues -- 0.18343 0.26317 0.28420 0.30800 0.31884 Alpha virt. eigenvalues -- 0.32802 0.35488 0.35669 0.42569 0.46484 Alpha virt. eigenvalues -- 0.74352 0.76621 0.80476 0.83188 0.91496 Alpha virt. eigenvalues -- 0.93432 0.99687 1.08608 1.12348 1.13706 Alpha virt. eigenvalues -- 1.14400 1.18174 1.19591 1.20804 1.21722 Alpha virt. eigenvalues -- 1.24108 1.29612 1.32194 1.36178 1.38687 Alpha virt. eigenvalues -- 1.41239 1.61893 1.64382 1.74290 1.80827 Alpha virt. eigenvalues -- 1.86506 2.00416 2.03537 2.06467 2.13274 Alpha virt. eigenvalues -- 2.13586 2.23743 2.29375 2.43754 2.49457 Alpha virt. eigenvalues -- 2.55890 2.59555 2.65635 2.72621 2.77189 Alpha virt. eigenvalues -- 2.89883 2.91773 3.00696 3.21959 4.03440 Alpha virt. eigenvalues -- 4.32351 4.61481 4.83834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171640 0.385080 0.370290 0.386722 0.342093 -0.055030 2 H 0.385080 0.547027 -0.026967 -0.028652 -0.034528 -0.004461 3 H 0.370290 -0.026967 0.561280 -0.024411 -0.032529 0.001229 4 H 0.386722 -0.028652 -0.024411 0.529559 -0.035438 0.004837 5 C 0.342093 -0.034528 -0.032529 -0.035438 4.730012 0.395818 6 H -0.055030 -0.004461 0.001229 0.004837 0.395818 0.609339 7 H -0.046015 0.004226 -0.000776 -0.004529 0.409302 -0.039937 8 O -0.050991 -0.000611 0.003208 0.002048 0.229936 -0.036991 9 H -0.003084 0.002514 -0.000016 -0.000325 -0.024098 -0.003797 10 O -0.000940 0.002369 0.000007 0.000005 0.000953 0.000071 11 H 0.000016 -0.000014 0.000000 0.000000 -0.000030 -0.000003 12 H 0.000053 -0.000003 -0.000001 -0.000001 -0.000035 -0.000006 7 8 9 10 11 12 1 C -0.046015 -0.050991 -0.003084 -0.000940 0.000016 0.000053 2 H 0.004226 -0.000611 0.002514 0.002369 -0.000014 -0.000003 3 H -0.000776 0.003208 -0.000016 0.000007 0.000000 -0.000001 4 H -0.004529 0.002048 -0.000325 0.000005 0.000000 -0.000001 5 C 0.409302 0.229936 -0.024098 0.000953 -0.000030 -0.000035 6 H -0.039937 -0.036991 -0.003797 0.000071 -0.000003 -0.000006 7 H 0.554792 -0.039753 0.005018 -0.000004 0.000001 0.000001 8 O -0.039753 8.434876 0.249181 -0.005431 0.000264 0.000267 9 H 0.005018 0.249181 0.271549 0.014840 -0.000269 -0.000264 10 O -0.000004 -0.005431 0.014840 8.336189 0.265522 0.265645 11 H 0.000001 0.000264 -0.000269 0.265522 0.302778 -0.017049 12 H 0.000001 0.000267 -0.000264 0.265645 -0.017049 0.301906 Mulliken atomic charges: 1 1 C -0.499832 2 H 0.154019 3 H 0.148686 4 H 0.170185 5 C 0.018545 6 H 0.128930 7 H 0.157675 8 O -0.786002 9 H 0.488750 10 O -0.879227 11 H 0.448785 12 H 0.449487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026942 5 C 0.305150 8 O -0.297252 10 O 0.019045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 514.7888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9068 Y= 2.7294 Z= 1.2834 Tot= 4.1888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1994 YY= -29.5717 ZZ= -25.1992 XY= 3.0436 XZ= 0.6109 YZ= -2.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4573 YY= -6.9149 ZZ= -2.5424 XY= 3.0436 XZ= 0.6109 YZ= -2.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.9047 YYY= 2.3298 ZZZ= 0.3635 XYY= 8.4678 XXY= 8.9674 XXZ= 4.5044 XZZ= 10.4243 YZZ= 0.6466 YYZ= 0.5410 XYZ= -2.0831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.0432 YYYY= -152.9367 ZZZZ= -50.3626 XXXY= 44.7141 XXXZ= 16.4391 YYYX= 9.3940 YYYZ= -0.7591 ZZZX= 4.9589 ZZZY= -0.3833 XXYY= -85.4438 XXZZ= -62.2111 YYZZ= -33.5912 XXYZ= -5.2327 YYXZ= -3.1648 ZZXY= 3.4518 N-N= 1.296433671023D+02 E-N=-8.016486300978D+02 KE= 2.295425394946D+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-HO2\\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,9,1.,8,90.,5,dih,0\O,9,rAH, 10,90.,8,180.,0\H,11,0.9572,9,127.74,10,0.,0\H,11,0.9572,9,127.74,10,1 80.,0\\rAH=2.03079092\dih=78.24339161\\Version=AM64L-G09RevA.01\State= 1-A\HF=-230.0927942\RMSD=3.297e-09\RMSF=8.433e-03\Dipole=-0.818224,1.1 244591,0.8843021\Quadrupole=-3.7604961,6.9799434,-3.2194473,-1.9459436 ,2.1625569,1.5021593\PG=C01 [X(C2H8O2)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:34 2015.