Entering Gaussian System, Link 0=g09 Input=ETOH-DON-H11.com Output=ETOH-DON-H11.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107756/Gau-12052.inp -scrdir=/scratch/cmayne2/107756/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12062. 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-H11.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-H11 --------------------------------------------------------------- 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 H2 1. C1 90. C5 dih 0 Ow H2 rAH x 90. C1 180. 0 H1w Ow 0.9572 H2 127.74 x 0. 0 H2w Ow 0.9572 H2 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 2 1.000000( 9) 1 90.000( 20) 5 0.000( 30) 0 11 10 O 2 2.000000( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.406378 1.347544 0.447823 11 8 0 -1.351549 2.629316 0.964304 12 1 0 -0.918069 3.440027 1.230905 13 1 0 -2.285694 2.812448 1.064644 --------------------------------------------------------------------- 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 1.483143 1.000000 2.285352 2.280497 1.685967 11 O 3.095315 2.000000 3.584893 3.591600 3.900721 12 H 3.758216 2.694394 4.314462 4.317947 4.270291 13 H 3.758216 2.694394 4.118253 4.128657 4.747711 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 1.850767 2.756662 2.074284 1.715543 0.000000 11 O 3.943414 4.933091 4.080882 3.396505 2.236068 12 H 4.167711 5.351630 4.261900 3.437405 2.597279 13 H 4.827157 5.738963 4.963519 4.298343 3.126286 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285005 1.094639 -0.229595 2 1 0 0.699154 0.624544 -0.128814 3 1 0 -0.239795 2.073947 0.255262 4 1 0 -0.491091 1.235503 -1.292685 5 6 0 -1.362420 0.224525 0.396801 6 1 0 -1.170577 0.086161 1.470468 7 1 0 -2.342108 0.697494 0.297957 8 8 0 -1.492314 -1.035975 -0.264203 9 1 0 -0.647234 -1.503609 -0.151706 10 8 0 2.496187 -0.233832 0.055209 11 1 0 2.705919 -1.071165 0.468871 12 1 0 3.339305 0.100595 -0.250638 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8971283 2.6141830 2.2124793 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.9518099746 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) = -230.081775585 A.U. after 12 cycles Convg = 0.8049D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58063 -20.54287 -11.25773 -11.18782 -1.36331 Alpha occ. eigenvalues -- -1.33261 -0.98825 -0.82405 -0.72774 -0.66471 Alpha occ. eigenvalues -- -0.61762 -0.59429 -0.57288 -0.52150 -0.51768 Alpha occ. eigenvalues -- -0.49304 -0.45513 -0.42176 Alpha virt. eigenvalues -- 0.18721 0.24696 0.28283 0.29399 0.31927 Alpha virt. eigenvalues -- 0.33488 0.34214 0.40807 0.42405 0.46194 Alpha virt. eigenvalues -- 0.74450 0.77560 0.80899 0.82844 0.91135 Alpha virt. eigenvalues -- 0.93445 1.01068 1.08524 1.13867 1.14851 Alpha virt. eigenvalues -- 1.15421 1.17201 1.19958 1.20995 1.22149 Alpha virt. eigenvalues -- 1.26384 1.29179 1.31776 1.36475 1.41029 Alpha virt. eigenvalues -- 1.45206 1.54069 1.68347 1.74482 1.80471 Alpha virt. eigenvalues -- 1.85475 2.01205 2.04297 2.06078 2.12106 Alpha virt. eigenvalues -- 2.19190 2.24466 2.29793 2.43243 2.49417 Alpha virt. eigenvalues -- 2.56368 2.60440 2.64843 2.72014 2.76946 Alpha virt. eigenvalues -- 2.86661 2.92764 3.01025 3.19928 4.07441 Alpha virt. eigenvalues -- 4.16182 4.66426 4.86812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221037 0.389388 0.370213 0.384311 0.343259 -0.054113 2 H 0.389388 0.451623 -0.023510 -0.025765 -0.031772 -0.004488 3 H 0.370213 -0.023510 0.567730 -0.025418 -0.033325 0.001012 4 H 0.384311 -0.025765 -0.025418 0.542195 -0.036582 0.004893 5 C 0.343259 -0.031772 -0.033325 -0.036582 4.754260 0.396645 6 H -0.054113 -0.004488 0.001012 0.004893 0.396645 0.605878 7 H -0.044958 0.003834 -0.000967 -0.004592 0.407902 -0.039362 8 O -0.051007 -0.000010 0.003221 0.001735 0.215981 -0.036840 9 H -0.003575 0.003394 -0.000043 -0.000413 -0.027425 -0.004766 10 O -0.013752 -0.004382 0.000269 0.000301 0.000526 0.000089 11 H 0.000676 0.000802 -0.000013 -0.000015 -0.000048 -0.000007 12 H 0.000696 0.000784 -0.000023 -0.000024 -0.000019 -0.000001 7 8 9 10 11 12 1 C -0.044958 -0.051007 -0.003575 -0.013752 0.000676 0.000696 2 H 0.003834 -0.000010 0.003394 -0.004382 0.000802 0.000784 3 H -0.000967 0.003221 -0.000043 0.000269 -0.000013 -0.000023 4 H -0.004592 0.001735 -0.000413 0.000301 -0.000015 -0.000024 5 C 0.407902 0.215981 -0.027425 0.000526 -0.000048 -0.000019 6 H -0.039362 -0.036840 -0.004766 0.000089 -0.000007 -0.000001 7 H 0.550843 -0.038918 0.005949 -0.000007 0.000001 0.000000 8 O -0.038918 8.391702 0.255643 -0.000049 0.000009 0.000001 9 H 0.005949 0.255643 0.343922 0.000478 0.000020 -0.000010 10 O -0.000007 -0.000049 0.000478 8.357494 0.262335 0.263957 11 H 0.000001 0.000009 0.000020 0.262335 0.314871 -0.016934 12 H 0.000000 0.000001 -0.000010 0.263957 -0.016934 0.308066 Mulliken atomic charges: 1 1 C -0.542177 2 H 0.240103 3 H 0.140855 4 H 0.159374 5 C 0.010599 6 H 0.131062 7 H 0.160275 8 O -0.741467 9 H 0.426825 10 O -0.867259 11 H 0.438303 12 H 0.443508 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001845 5 C 0.301936 8 O -0.314642 10 O 0.014551 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 547.0178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2003 Y= -0.3806 Z= 1.0816 Tot= 4.3540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2762 YY= -24.6224 ZZ= -27.0303 XY= -6.2490 XZ= -1.2330 YZ= -1.7414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0335 YY= -1.3128 ZZ= -3.7207 XY= -6.2490 XZ= -1.2330 YZ= -1.7414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.1289 YYY= -11.8141 ZZZ= -0.0688 XYY= 11.8701 XXY= -1.1492 XXZ= 0.9974 XZZ= 4.0292 YZZ= -2.0860 YYZ= 1.8196 XYZ= -2.3682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.7413 YYYY= -133.4713 ZZZZ= -50.9682 XXXY= -30.4043 XXXZ= -7.6046 YYYX= -8.8335 YYYZ= 1.0318 ZZZX= 2.1218 ZZZY= -1.0529 XXYY= -92.4459 XXZZ= -84.0918 YYZZ= -32.1650 XXYZ= -11.2391 YYXZ= 2.9086 ZZXY= -1.8907 N-N= 1.279518099746D+02 E-N=-7.983270383233D+02 KE= 2.295871291042D+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 -0.005158111 0.005312298 0.000614526 2 1 0.005500533 -0.013559159 -0.005002841 3 1 0.002414841 0.002249354 -0.003480153 4 1 0.001554027 -0.000583848 0.004400317 5 6 0.009279985 -0.001058736 -0.007495615 6 1 -0.001771731 0.000040705 -0.007806378 7 1 -0.001999608 0.006066408 0.002894671 8 8 -0.015523519 0.013557877 0.022815876 9 1 0.009601659 -0.021751542 -0.010497630 10 8 -0.008938357 0.021402098 0.007677928 11 1 -0.003818636 -0.008223803 -0.002368146 12 1 0.008858917 -0.003451653 -0.001752554 ------------------------------------------------------------------- Cartesian Forces: Max 0.022815876 RMS 0.009121412 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005572( 1) 0.005298( 14) 0.000088( 27) 2 H 0.002006( 2) -0.003726( 15) -0.001185( 28) 3 H 0.002415( 3) 0.002249( 16) -0.003480( 29) 4 H 0.001554( 4) -0.000584( 17) 0.004400( 30) 5 C 0.009290( 5) -0.001152( 18) -0.007230( 31) 6 H -0.001772( 6) 0.000041( 19) -0.007806( 32) 7 H -0.002000( 7) 0.006066( 20) 0.002895( 33) 8 O -0.015524( 8) 0.013558( 21) 0.022816( 34) 9 H 0.009602( 9) -0.021752( 22) -0.010498( 35) X 2 0.000000( 10) 1 -0.000905( 23) 5 -0.000756( 36) 0 10 O 2 0.011029( 11) 10 -0.000905( 24) 1 -0.000182( 37) 0 11 H 11 -0.009354( 12) 2 -0.000823( 25) 10 -0.000484( 38) 0 12 H 11 -0.009490( 13) 2 -0.003324( 26) 10 -0.000272( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022815876 RMS 0.007697950 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=-2.84973311D-03 EMin= 6.64568742D-17 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.77945 0.01103 0.00000 0.20139 0.20139 3.98084 dih 0.00000 -0.00076 0.00000 -0.22236 -0.22236 -0.22236 Item Value Threshold Converged? Maximum Force 0.011029 0.000450 NO RMS Force 0.007817 0.000300 NO Maximum Displacement 0.222358 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.515895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 2 1.000000( 9) 1 90.000( 20) 5 -12.740( 30) 0 11 10 O 2 2.106570( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.392223 1.264603 0.653152 11 8 0 -1.397083 2.719704 0.997677 12 1 0 -0.974318 3.467632 1.419701 13 1 0 -2.320514 2.965618 0.942592 --------------------------------------------------------------------- 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 1.483143 1.000000 2.192048 2.359681 1.706605 11 O 3.201884 2.106570 3.686999 3.693763 4.000146 12 H 3.862661 2.796832 4.377870 4.448815 4.381644 13 H 3.862661 2.796832 4.259532 4.199625 4.837166 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 1.767658 2.769015 2.220236 1.891042 0.000000 11 O 4.033064 5.035252 4.166735 3.469510 2.331874 12 H 4.240536 5.462129 4.412618 3.594579 2.703400 13 H 4.936502 5.833290 4.999502 4.315410 3.214992 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332962 1.102701 -0.224646 2 1 0 0.660116 0.650588 -0.129227 3 1 0 -0.304912 2.079670 0.266188 4 1 0 -0.544410 1.246232 -1.286326 5 6 0 -1.392208 0.208618 0.398979 6 1 0 -1.195020 0.067254 1.471286 7 1 0 -2.380865 0.663676 0.305504 8 8 0 -1.500097 -1.049992 -0.269541 9 1 0 -0.646088 -1.502333 -0.162047 10 8 0 2.570058 -0.218940 0.054288 11 1 0 2.825138 -0.962887 0.599914 12 1 0 3.377370 0.041339 -0.389260 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7911885 2.4957988 2.1268554 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 126.9474152774 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) = -230.083768355 A.U. after 12 cycles Convg = 0.4255D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005217025 0.005264769 0.000698486 2 1 0.004293212 -0.011172441 -0.004110366 3 1 0.002298422 0.002549029 -0.003509560 4 1 0.001479805 -0.000349112 0.004561325 5 6 0.009554071 -0.000458322 -0.007621393 6 1 -0.001809814 -0.000001736 -0.007822530 7 1 -0.002187240 0.006014459 0.002921965 8 8 -0.015678238 0.013242730 0.022979392 9 1 0.009493609 -0.021542898 -0.010432059 10 8 -0.007555557 0.018522530 0.006606716 11 1 -0.003686885 -0.008002904 -0.003858921 12 1 0.009015640 -0.004066104 -0.000413056 ------------------------------------------------------------------- Cartesian Forces: Max 0.022979392 RMS 0.008776460 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005897( 1) 0.005091( 14) 0.000242( 27) 2 H 0.002735( 2) -0.004437( 15) -0.001629( 28) 3 H 0.002298( 3) 0.002549( 16) -0.003510( 29) 4 H 0.001480( 4) -0.000349( 17) 0.004561( 30) 5 C 0.009566( 5) -0.000566( 18) -0.007312( 31) 6 H -0.001810( 6) -0.000002( 19) -0.007823( 32) 7 H -0.002187( 7) 0.006014( 20) 0.002922( 33) 8 O -0.015678( 8) 0.013243( 21) 0.022979( 34) 9 H 0.009494( 9) -0.021543( 22) -0.010432( 35) X 2 0.000000( 10) 1 -0.001446( 23) 5 -0.000881( 36) 0 10 O 2 0.007156( 11) 10 -0.001446( 24) 1 0.000519( 37) 0 11 H 11 -0.009583( 12) 2 -0.001270( 25) 10 -0.000646( 38) 0 12 H 11 -0.009718( 13) 2 -0.003389( 26) 10 -0.000234( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022979392 RMS 0.007621863 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= -1.99D-03 DEPred=-1.52D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.31D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: rAH dih rAH 0.03233 dih 0.00607 -0.00031 Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 3.98084 0.00716 0.40277 0.00000 0.40277 4.38361 dih -0.22236 -0.00088 -0.44472 0.00000 -0.44472 -0.66707 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.005098 0.000300 NO Maximum Displacement 0.444716 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-1.769426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 2 1.000000( 9) 1 90.000( 20) 5 -38.221( 30) 0 11 10 O 2 2.319709( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.235412 1.054625 1.007911 11 8 0 -1.488152 2.900480 1.064421 12 1 0 -1.184086 3.489464 1.754981 13 1 0 -2.292884 3.305337 0.740802 --------------------------------------------------------------------- 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 1.483143 1.000000 1.972823 2.465365 1.857987 11 O 3.415023 2.319709 3.891930 3.898796 4.200048 12 H 4.071881 3.002571 4.503057 4.688755 4.636405 13 H 4.071881 3.002571 4.542867 4.365471 4.987855 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 1.775090 2.864082 2.585016 2.314735 0.000000 11 O 4.214728 5.240099 4.341195 3.620517 2.526074 12 H 4.444115 5.709189 4.746796 3.948449 2.915739 13 H 5.108541 5.998044 5.040064 4.312112 3.395487 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425611 1.112881 -0.230425 2 1 0 0.582630 0.694625 -0.139731 3 1 0 -0.427518 2.091606 0.257702 4 1 0 -0.647962 1.246272 -1.291198 5 6 0 -1.450572 0.185489 0.401791 6 1 0 -1.242483 0.053814 1.473271 7 1 0 -2.454482 0.606843 0.313007 8 8 0 -1.520038 -1.077893 -0.262814 9 1 0 -0.650707 -1.501011 -0.159219 10 8 0 2.717931 -0.191178 0.052346 11 1 0 3.089529 -0.668897 0.793919 12 1 0 3.424947 -0.160908 -0.592203 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6079439 2.2784619 1.9670725 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 125.0935552558 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) = -230.085995458 A.U. after 12 cycles Convg = 0.8687D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005033567 0.004769975 0.000595898 2 1 0.002863791 -0.008305732 -0.003053949 3 1 0.002107453 0.002972697 -0.003552134 4 1 0.001328259 -0.000010743 0.004823641 5 6 0.010015152 0.000420455 -0.007675818 6 1 -0.001882208 -0.000047662 -0.007889378 7 1 -0.002475836 0.005935208 0.002943112 8 8 -0.016023159 0.012764264 0.023133301 9 1 0.009525229 -0.021196899 -0.010199125 10 8 -0.006143551 0.015322046 0.005379309 11 1 -0.002462487 -0.007004148 -0.006658414 12 1 0.008180925 -0.005619462 0.002153558 ------------------------------------------------------------------- Cartesian Forces: Max 0.023133301 RMS 0.008439347 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.006049( 1) 0.004293( 14) 0.000501( 27) 2 H 0.003446( 2) -0.005056( 15) -0.002298( 28) 3 H 0.002107( 3) 0.002973( 16) -0.003552( 29) 4 H 0.001328( 4) -0.000011( 17) 0.004824( 30) 5 C 0.010023( 5) 0.000346( 18) -0.007463( 31) 6 H -0.001882( 6) -0.000048( 19) -0.007889( 32) 7 H -0.002476( 7) 0.005935( 20) 0.002943( 33) 8 O -0.016023( 8) 0.012764( 21) 0.023133( 34) 9 H 0.009525( 9) -0.021197( 22) -0.010199( 35) X 2 0.000000( 10) 1 -0.001360( 23) 5 -0.000607( 36) 0 10 O 2 0.002744( 11) 10 -0.001360( 24) 1 0.002038( 37) 0 11 H 11 -0.009896( 12) 2 -0.002097( 25) 10 -0.000621( 38) 0 12 H 11 -0.009983( 13) 2 -0.003379( 26) 10 0.000015( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023133301 RMS 0.007594561 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 The second derivative matrix: rAH dih rAH 0.02571 dih 0.00812 0.00322 Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68179. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.38361 0.00274 0.67738 0.00000 0.67738 5.06100 dih -0.66707 -0.00061 -0.74792 0.00000 -0.74792 -1.41500 Item Value Threshold Converged? Maximum Force 0.002744 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.747921 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-3.727879D-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 2 1.000000( 9) 1 90.000( 20) 5 -81.073( 30) 0 11 10 O 2 2.678164( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.320598 0.671501 1.286947 11 8 0 -1.641311 3.204507 1.176673 12 1 0 -1.758116 3.503486 2.078449 13 1 0 -2.025172 3.899370 0.641837 --------------------------------------------------------------------- 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 1.483143 1.000000 1.596448 2.463905 2.290215 11 O 3.773479 2.678164 4.238407 4.245420 4.538958 12 H 4.424591 3.350668 4.743169 5.022149 5.122031 13 H 4.424591 3.350668 4.989140 4.722900 5.186837 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.226257 3.160579 3.201715 3.001646 0.000000 11 O 4.526444 5.586009 4.641890 3.887627 2.858770 12 H 4.925592 6.173481 5.324901 4.558516 3.273083 13 H 5.279724 6.228105 5.081548 4.272651 3.706869 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570101 1.119607 -0.265653 2 1 0 0.456536 0.748862 -0.174656 3 1 0 -0.610267 2.111155 0.194122 4 1 0 -0.809054 1.212037 -1.327176 5 6 0 -1.546467 0.166977 0.404796 6 1 0 -1.321727 0.075947 1.477137 7 1 0 -2.568894 0.541061 0.315570 8 8 0 -1.566827 -1.117125 -0.222360 9 1 0 -0.678609 -1.498449 -0.116721 10 8 0 2.966774 -0.157649 0.047840 11 1 0 3.554568 -0.076535 0.798939 12 1 0 3.477273 -0.635385 -0.605912 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3859361 1.9697775 1.7258935 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.3796760796 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) = -230.086921512 A.U. after 13 cycles Convg = 0.4104D-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 -0.004602296 0.003752951 0.000135098 2 1 0.001914240 -0.006291548 -0.002340373 3 1 0.001951110 0.003377305 -0.003559342 4 1 0.001119567 0.000362736 0.005128172 5 6 0.010527458 0.001124935 -0.007331858 6 1 -0.001987006 -0.000064150 -0.008052882 7 1 -0.002786021 0.005882264 0.002912453 8 8 -0.016477983 0.012414907 0.023102817 9 1 0.009966000 -0.021002089 -0.009943390 10 8 -0.005557949 0.013349464 0.004655303 11 1 0.001782207 -0.004577240 -0.009073483 12 1 0.004150672 -0.008329537 0.004367485 ------------------------------------------------------------------- Cartesian Forces: Max 0.023102817 RMS 0.008277571 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005481( 1) 0.003169( 14) 0.000517( 27) 2 H 0.003170( 2) -0.005289( 15) -0.002704( 28) 3 H 0.001951( 3) 0.003377( 16) -0.003559( 29) 4 H 0.001120( 4) 0.000363( 17) 0.005128( 30) 5 C 0.010525( 5) 0.001149( 18) -0.007401( 31) 6 H -0.001987( 6) -0.000064( 19) -0.008053( 32) 7 H -0.002786( 7) 0.005882( 20) 0.002912( 33) 8 O -0.016478( 8) 0.012415( 21) 0.023103( 34) 9 H 0.009966( 9) -0.021002( 22) -0.009943( 35) X 2 0.000000( 10) 1 0.000523( 23) 5 0.000197( 36) 0 10 O 2 0.000199( 11) 10 0.000523( 24) 1 0.002163( 37) 0 11 H 11 -0.010195( 12) 2 -0.002847( 25) 10 -0.000264( 38) 0 12 H 11 -0.010152( 13) 2 -0.002875( 26) 10 0.000461( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023102817 RMS 0.007604653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 The second derivative matrix: rAH dih rAH 0.02571 dih 0.00812 0.00322 Eigenvalues --- 0.00059 0.02834 RFO step: Lambda=-2.61793257D-05 EMin= 5.93559040D-04 Quartic linear search produced a step of -0.01088. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.06100 0.00020 -0.00737 -0.05106 -0.05843 5.00257 dih -1.41500 0.00020 0.00814 0.18873 0.19686 -1.21813 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.196863 0.001800 NO RMS Displacement 0.145205 0.001200 NO Predicted change in Energy=-1.426301D-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 2 1.000000( 9) 1 90.000( 20) 5 -69.794( 30) 0 11 10 O 2 2.647245( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.150563 0.766662 1.261208 11 8 0 -1.628100 3.178282 1.166990 12 1 0 -1.616197 3.549294 2.049283 13 1 0 -2.140669 3.801112 0.651638 --------------------------------------------------------------------- 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 1.483143 1.000000 1.686463 2.486674 2.168893 11 O 3.742559 2.647245 4.208442 4.215442 4.509605 12 H 4.394130 3.320555 4.736242 5.001744 5.052116 13 H 4.394130 3.320555 4.937458 4.683012 5.197205 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.073625 3.074059 3.052991 2.838208 0.000000 11 O 4.499282 5.556109 4.615628 3.864004 2.829824 12 H 4.845954 6.110169 5.231738 4.454014 3.242250 13 H 5.300083 6.231229 5.123174 4.331128 3.679672 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558206 1.120593 -0.256493 2 1 0 0.467145 0.745888 -0.167246 3 1 0 -0.595853 2.108467 0.211334 4 1 0 -0.795508 1.222458 -1.317523 5 6 0 -1.538413 0.165584 0.404907 6 1 0 -1.315333 0.065076 1.476748 7 1 0 -2.559547 0.543601 0.317463 8 8 0 -1.561996 -1.113272 -0.232767 9 1 0 -0.675114 -1.498239 -0.129138 10 8 0 2.945297 -0.159728 0.048453 11 1 0 3.480118 -0.220319 0.839988 12 1 0 3.507394 -0.499996 -0.647605 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4010006 1.9933110 1.7458631 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.5957698174 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) = -230.086929726 A.U. after 11 cycles Convg = 0.5192D-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 -0.004642508 0.003822490 0.000191082 2 1 0.001959549 -0.006397889 -0.002373664 3 1 0.001956687 0.003357936 -0.003560454 4 1 0.001143170 0.000337988 0.005101678 5 6 0.010492678 0.001107840 -0.007421220 6 1 -0.001974595 -0.000069528 -0.008024452 7 1 -0.002765113 0.005882364 0.002924888 8 8 -0.016435530 0.012409424 0.023146923 9 1 0.009891208 -0.020982596 -0.009992894 10 8 -0.005567542 0.013447029 0.004692093 11 1 0.000506222 -0.005224476 -0.008839809 12 1 0.005435775 -0.007690583 0.004155829 ------------------------------------------------------------------- Cartesian Forces: Max 0.023146923 RMS 0.008284341 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005579( 1) 0.003241( 14) 0.000489( 27) 2 H 0.003271( 2) -0.005287( 15) -0.002654( 28) 3 H 0.001957( 3) 0.003358( 16) -0.003560( 29) 4 H 0.001143( 4) 0.000338( 17) 0.005102( 30) 5 C 0.010492( 5) 0.001111( 18) -0.007431( 31) 6 H -0.001975( 6) -0.000070( 19) -0.008024( 32) 7 H -0.002765( 7) 0.005882( 20) 0.002925( 33) 8 O -0.016436( 8) 0.012409( 21) 0.023147( 34) 9 H 0.009891( 9) -0.020983( 22) -0.009993( 35) X 2 0.000000( 10) 1 0.000070( 23) 5 0.000026( 36) 0 10 O 2 0.000294( 11) 10 0.000070( 24) 1 0.002351( 37) 0 11 H 11 -0.010167( 12) 2 -0.002728( 25) 10 -0.000337( 38) 0 12 H 11 -0.010152( 13) 2 -0.003042( 26) 10 0.000364( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023146923 RMS 0.007604481 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 5 DE= -8.21D-06 DEPred=-1.43D-05 R= 5.76D-01 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1605D-01 Trust test= 5.76D-01 RLast= 2.05D-01 DXMaxT set to 6.16D-01 The second derivative matrix: rAH dih rAH 0.02598 dih 0.00767 0.00327 Eigenvalues --- 0.00092 0.02833 RFO step: Lambda=-2.71731613D-06 EMin= 9.24490904D-04 Quartic linear search produced a step of -0.28601. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.00257 0.00029 0.01671 0.01010 0.02681 5.02938 dih -1.21813 0.00003 -0.05631 0.00043 -0.05587 -1.27400 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000209 0.000300 YES Maximum Displacement 0.055872 0.001800 NO RMS Displacement 0.043820 0.001200 NO Predicted change in Energy=-3.439298D-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 2 1.000000( 9) 1 90.000( 20) 5 -72.995( 30) 0 11 10 O 2 2.661432( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.197739 0.738836 1.272207 11 8 0 -1.634162 3.190315 1.171433 12 1 0 -1.657968 3.540263 2.062051 13 1 0 -2.111021 3.834209 0.647755 --------------------------------------------------------------------- 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 1.483143 1.000000 1.659730 2.481819 2.203331 11 O 3.756746 2.661432 4.222189 4.229195 4.523071 12 H 4.408106 3.334370 4.743079 5.013177 5.077017 13 H 4.408106 3.334370 4.957693 4.699109 5.199540 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.115481 3.098377 3.096655 2.886303 0.000000 11 O 4.511739 5.569827 4.627671 3.874831 2.843100 12 H 4.872871 6.133273 5.263296 4.488547 3.256397 13 H 5.299720 6.235691 5.115818 4.318643 3.692143 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563719 1.120455 -0.259296 2 1 0 0.462242 0.747522 -0.169633 3 1 0 -0.602632 2.109419 0.206118 4 1 0 -0.801694 1.219350 -1.320456 5 6 0 -1.542155 0.165595 0.404935 6 1 0 -1.318399 0.068061 1.476909 7 1 0 -2.563903 0.541850 0.317064 8 8 0 -1.564114 -1.114861 -0.229580 9 1 0 -0.676600 -1.498230 -0.125442 10 8 0 2.955156 -0.158642 0.048232 11 1 0 3.505260 -0.177747 0.831337 12 1 0 3.502623 -0.538499 -0.638951 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3936839 1.9822583 1.7368358 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.4959804877 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) = -230.086934024 A.U. after 8 cycles Convg = 0.9613D-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 -0.004625686 0.003787984 0.000170174 2 1 0.001937994 -0.006348839 -0.002357437 3 1 0.001952948 0.003368565 -0.003560195 4 1 0.001134472 0.000349499 0.005112279 5 6 0.010509108 0.001122670 -0.007395495 6 1 -0.001978969 -0.000068591 -0.008033489 7 1 -0.002774794 0.005881581 0.002921653 8 8 -0.016452923 0.012405035 0.023136565 9 1 0.009916322 -0.020983786 -0.009978298 10 8 -0.005560892 0.013401673 0.004675806 11 1 0.000861466 -0.005035997 -0.008936293 12 1 0.005080953 -0.007879794 0.004244729 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136565 RMS 0.008281235 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005545( 1) 0.003205( 14) 0.000494( 27) 2 H 0.003240( 2) -0.005289( 15) -0.002670( 28) 3 H 0.001953( 3) 0.003369( 16) -0.003560( 29) 4 H 0.001134( 4) 0.000349( 17) 0.005112( 30) 5 C 0.010508( 5) 0.001132( 18) -0.007423( 31) 6 H -0.001979( 6) -0.000069( 19) -0.008033( 32) 7 H -0.002775( 7) 0.005882( 20) 0.002922( 33) 8 O -0.016453( 8) 0.012405( 21) 0.023137( 34) 9 H 0.009916( 9) -0.020984( 22) -0.009978( 35) X 2 0.000000( 10) 1 0.000206( 23) 5 0.000077( 36) 0 10 O 2 0.000244( 11) 10 0.000206( 24) 1 0.002308( 37) 0 11 H 11 -0.010177( 12) 2 -0.002764( 25) 10 -0.000315( 38) 0 12 H 11 -0.010154( 13) 2 -0.002996( 26) 10 0.000392( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023136565 RMS 0.007604776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 6 DE= -4.30D-06 DEPred=-3.44D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.0361D+00 1.8591D-01 Trust test= 1.25D+00 RLast= 6.20D-02 DXMaxT set to 6.16D-01 The second derivative matrix: rAH dih rAH 0.02446 dih 0.00848 0.00384 Eigenvalues --- 0.00080 0.02750 RFO step: Lambda=-2.84806677D-06 EMin= 7.99136670D-04 Quartic linear search produced a step of 0.56480. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.02938 0.00024 0.01514 -0.00223 0.01292 5.04229 dih -1.27400 0.00008 -0.03156 0.03198 0.00042 -1.27358 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000181 0.000300 YES Maximum Displacement 0.012916 0.001800 NO RMS Displacement 0.009138 0.001200 NO Predicted change in Energy=-1.099394D-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 2 1.000000( 9) 1 90.000( 20) 5 -72.971( 30) 0 11 10 O 2 2.668267( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.197379 0.739044 1.272135 11 8 0 -1.637082 3.196112 1.173573 12 1 0 -1.660616 3.546218 2.064137 13 1 0 -2.114213 3.839848 0.649950 --------------------------------------------------------------------- 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 1.483143 1.000000 1.659929 2.481861 2.203071 11 O 3.763581 2.668267 4.228814 4.235822 4.529560 12 H 4.414839 3.341027 4.749873 5.019582 5.083501 13 H 4.414839 3.341027 4.964093 4.705908 5.206039 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.115160 3.098193 3.096329 2.885945 0.000000 11 O 4.517744 5.576437 4.633477 3.880054 2.849499 12 H 4.879147 6.139858 5.269017 4.493774 3.263213 13 H 5.305685 6.242307 5.122002 4.324437 3.698156 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566370 1.120717 -0.259205 2 1 0 0.459882 0.748534 -0.169754 3 1 0 -0.605945 2.109586 0.206355 4 1 0 -0.804583 1.219586 -1.320314 5 6 0 -1.543993 0.165037 0.405042 6 1 0 -1.319999 0.067518 1.476968 7 1 0 -2.566034 0.540545 0.317383 8 8 0 -1.565100 -1.115345 -0.229650 9 1 0 -0.677285 -1.498069 -0.125704 10 8 0 2.959906 -0.158131 0.048155 11 1 0 3.510034 -0.177229 0.831243 12 1 0 3.507659 -0.537194 -0.639238 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3901819 1.9768606 1.7325866 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.4480629100 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) = -230.086937053 A.U. after 8 cycles Convg = 0.3375D-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 -0.004620076 0.003769399 0.000163347 2 1 0.001927899 -0.006326540 -0.002349450 3 1 0.001951084 0.003375039 -0.003559758 4 1 0.001132352 0.000355506 0.005115967 5 6 0.010516167 0.001132828 -0.007393625 6 1 -0.001980017 -0.000069386 -0.008034637 7 1 -0.002779274 0.005881062 0.002921910 8 8 -0.016457908 0.012399603 0.023139487 9 1 0.009921152 -0.020980896 -0.009980798 10 8 -0.005556716 0.013380059 0.004669903 11 1 0.000859209 -0.005037572 -0.008938749 12 1 0.005086127 -0.007879104 0.004246403 ------------------------------------------------------------------- Cartesian Forces: Max 0.023139487 RMS 0.008280101 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005536( 1) 0.003189( 14) 0.000485( 27) 2 H 0.003234( 2) -0.005292( 15) -0.002667( 28) 3 H 0.001951( 3) 0.003375( 16) -0.003560( 29) 4 H 0.001132( 4) 0.000356( 17) 0.005116( 30) 5 C 0.010515( 5) 0.001142( 18) -0.007420( 31) 6 H -0.001980( 6) -0.000069( 19) -0.008035( 32) 7 H -0.002779( 7) 0.005881( 20) 0.002922( 33) 8 O -0.016458( 8) 0.012400( 21) 0.023139( 34) 9 H 0.009921( 9) -0.020981( 22) -0.009981( 35) X 2 0.000000( 10) 1 0.000203( 23) 5 0.000076( 36) 0 10 O 2 0.000220( 11) 10 0.000203( 24) 1 0.002298( 37) 0 11 H 11 -0.010180( 12) 2 -0.002763( 25) 10 -0.000314( 38) 0 12 H 11 -0.010157( 13) 2 -0.002995( 26) 10 0.000390( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023139487 RMS 0.007605171 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= -3.03D-06 DEPred=-1.10D-06 R= 2.76D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.0361D+00 3.8769D-02 Trust test= 2.76D+00 RLast= 1.29D-02 DXMaxT set to 6.16D-01 The second derivative matrix: rAH dih rAH 0.00156 dih 0.00478 0.00557 Eigenvalues --- -0.00162 0.00875 RFO step: Lambda=-1.62377571D-03 EMin=-1.62281309D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -3.95D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.616) exceeded in Quadratic search. -- Step size scaled by 0.616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.04229 0.00022 0.02583 -0.51297 -0.48713 4.55516 dih -1.27358 0.00008 0.00084 0.34115 0.34200 -0.93158 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.487135 0.001800 NO RMS Displacement 0.420870 0.001200 NO Predicted change in Energy=-2.051013D-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 2 1.000000( 9) 1 90.000( 20) 5 -53.376( 30) 0 11 10 O 2 2.410486( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 0.071351 0.915600 1.160602 11 8 0 -1.526939 2.977473 1.092849 12 1 0 -1.347059 3.461223 1.898988 13 1 0 -2.207485 3.487565 0.653650 --------------------------------------------------------------------- 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 1.483143 1.000000 1.832895 2.491260 1.997452 11 O 3.505801 2.410486 3.979473 3.986379 4.285575 12 H 4.161111 3.090501 4.546414 4.783154 4.768163 13 H 4.161111 3.090501 4.672922 4.444902 5.030289 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 1.886949 2.956034 2.815232 2.574338 0.000000 11 O 4.292979 5.327542 4.416530 3.686696 2.609682 12 H 4.564245 5.833556 4.923338 4.140161 3.006209 13 H 5.153565 6.049949 5.022680 4.268903 3.473485 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463773 1.114251 -0.242672 2 1 0 0.549979 0.709804 -0.150787 3 1 0 -0.476709 2.097865 0.235355 4 1 0 -0.690938 1.233836 -1.304072 5 6 0 -1.474963 0.180490 0.402216 6 1 0 -1.262050 0.062551 1.474349 7 1 0 -2.484418 0.588109 0.312196 8 8 0 -1.530288 -1.090474 -0.249127 9 1 0 -0.655334 -1.501415 -0.143864 10 8 0 2.780968 -0.180273 0.051428 11 1 0 3.228204 -0.464874 0.848431 12 1 0 3.418242 -0.328348 -0.647277 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5403087 2.1936816 1.9031060 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 124.3607995853 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) = -230.086493150 A.U. after 12 cycles Convg = 0.7373D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004900790 0.004511202 0.000489894 2 1 0.002507123 -0.007570325 -0.002790543 3 1 0.002043764 0.003097051 -0.003565318 4 1 0.001260370 0.000094391 0.004918989 5 6 0.010183531 0.000682961 -0.007610816 6 1 -0.001913941 -0.000052707 -0.007936158 7 1 -0.002572496 0.005910447 0.002937350 8 8 -0.016179962 0.012622067 0.023126569 9 1 0.009628301 -0.021093269 -0.010060225 10 8 -0.005870368 0.014580755 0.005077601 11 1 -0.001202305 -0.006163863 -0.007903182 12 1 0.007016773 -0.006618710 0.003315839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023126569 RMS 0.008367846 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005970( 1) 0.003923( 14) 0.000624( 27) 2 H 0.003516( 2) -0.005146( 15) -0.002542( 28) 3 H 0.002044( 3) 0.003097( 16) -0.003565( 29) 4 H 0.001260( 4) 0.000094( 17) 0.004919( 30) 5 C 0.010188( 5) 0.000645( 18) -0.007504( 31) 6 H -0.001914( 6) -0.000053( 19) -0.007936( 32) 7 H -0.002572( 7) 0.005910( 20) 0.002937( 33) 8 O -0.016180( 8) 0.012622( 21) 0.023127( 34) 9 H 0.009628( 9) -0.021093( 22) -0.010060( 35) X 2 0.000000( 10) 1 -0.000727( 23) 5 -0.000306( 36) 0 10 O 2 0.001703( 11) 10 -0.000727( 24) 1 0.002542( 37) 0 11 H 11 -0.009997( 12) 2 -0.002448( 25) 10 -0.000512( 38) 0 12 H 11 -0.010037( 13) 2 -0.003271( 26) 10 0.000206( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023126569 RMS 0.007594394 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 8 7 DE= 4.44D-04 DEPred=-2.05D-04 R=-2.16D+00 Trust test=-2.16D+00 RLast= 5.95D-01 DXMaxT set to 3.08D-01 The second derivative matrix: rAH dih rAH 0.00371 dih 0.00187 0.00510 Eigenvalues --- 0.00241 0.00640 RFO step: Lambda=-8.34364530D-04 EMin= 2.40693686D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.308) exceeded in Quadratic search. -- Step size scaled by 0.622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.55516 0.00170 0.00000 0.28308 0.28308 4.83824 dih -0.93158 -0.00031 0.00000 -0.12143 -0.12143 -1.05302 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.283080 0.001800 NO RMS Displacement 0.217808 0.001200 NO Predicted change in Energy=-4.671109D-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 2 1.000000( 9) 1 90.000( 20) 5 -60.334( 30) 0 11 10 O 2 2.560285( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.018011 0.851592 1.212038 11 8 0 -1.590945 3.104527 1.139759 12 1 0 -1.478706 3.539826 1.984832 13 1 0 -2.203848 3.663070 0.661626 --------------------------------------------------------------------- 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 1.483143 1.000000 1.769419 2.493479 2.068523 11 O 3.655600 2.560285 4.124242 4.131209 4.427167 12 H 4.308497 3.235946 4.673916 4.923224 4.935920 13 H 4.308497 3.235946 4.833008 4.593472 5.147257 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 1.959387 3.004327 2.918373 2.689255 0.000000 11 O 4.423154 5.472078 4.542081 3.798128 2.748647 12 H 4.727937 5.998726 5.097764 4.313742 3.155542 13 H 5.259133 6.174176 5.106855 4.333041 3.603505 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523984 1.119306 -0.248020 2 1 0 0.497404 0.733911 -0.158854 3 1 0 -0.553124 2.104195 0.226658 4 1 0 -0.757550 1.230947 -1.308896 5 6 0 -1.515221 0.169373 0.404187 6 1 0 -1.295891 0.059153 1.475847 7 1 0 -2.532364 0.558026 0.316857 8 8 0 -1.549730 -1.104682 -0.242536 9 1 0 -0.666943 -1.499078 -0.139407 10 8 0 2.884887 -0.166948 0.049570 11 1 0 3.372374 -0.354521 0.851695 12 1 0 3.490078 -0.391670 -0.657166 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4489024 2.0638123 1.8017729 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 123.2222269621 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) = -230.086842870 A.U. after 11 cycles Convg = 0.7218D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004738494 0.004058146 0.000301307 2 1 0.002114719 -0.006738974 -0.002492226 3 1 0.001985203 0.003277278 -0.003562046 4 1 0.001186786 0.000260053 0.005040386 5 6 0.010387363 0.000977362 -0.007507911 6 1 -0.001952978 -0.000066907 -0.007988164 7 1 -0.002701774 0.005890722 0.002932712 8 8 -0.016340657 0.012471258 0.023158342 9 1 0.009781881 -0.021010706 -0.010034101 10 8 -0.005633996 0.013766994 0.004801027 11 1 -0.000501067 -0.005786278 -0.008404903 12 1 0.006413014 -0.007098949 0.003755577 ------------------------------------------------------------------- Cartesian Forces: Max 0.023158342 RMS 0.008306309 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005735( 1) 0.003477( 14) 0.000515( 27) 2 H 0.003388( 2) -0.005259( 15) -0.002603( 28) 3 H 0.001985( 3) 0.003277( 16) -0.003562( 29) 4 H 0.001187( 4) 0.000260( 17) 0.005040( 30) 5 C 0.010389( 5) 0.000960( 18) -0.007459( 31) 6 H -0.001953( 6) -0.000067( 19) -0.007988( 32) 7 H -0.002702( 7) 0.005891( 20) 0.002933( 33) 8 O -0.016341( 8) 0.012471( 21) 0.023158( 34) 9 H 0.009782( 9) -0.021011( 22) -0.010034( 35) X 2 0.000000( 10) 1 -0.000365( 23) 5 -0.000139( 36) 0 10 O 2 0.000677( 11) 10 -0.000365( 24) 1 0.002456( 37) 0 11 H 11 -0.010110( 12) 2 -0.002601( 25) 10 -0.000416( 38) 0 12 H 11 -0.010125( 13) 2 -0.003175( 26) 10 0.000277( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023158342 RMS 0.007601301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 7 DE= 9.42D-05 DEPred=-4.67D-05 R=-2.02D+00 Trust test=-2.02D+00 RLast= 3.00D-01 DXMaxT set to 1.54D-01 The second derivative matrix: rAH dih rAH 0.00428 dih 0.00241 0.00369 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.83824 0.00068 0.00000 0.05000 0.05000 4.88824 dih -1.05302 -0.00014 0.00000 -0.01029 -0.01029 -1.06331 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.036097 0.001200 NO Predicted change in Energy=-6.321879D-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 2 1.000000( 9) 1 90.000( 20) 5 -60.923( 30) 0 11 10 O 2 2.586744( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.025930 0.846208 1.215816 11 8 0 -1.602250 3.126968 1.148044 12 1 0 -1.496006 3.558192 1.995977 13 1 0 -2.209159 3.689587 0.667052 --------------------------------------------------------------------- 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 1.483143 1.000000 1.764112 2.493386 2.074681 11 O 3.682059 2.586744 4.149849 4.156826 4.452232 12 H 4.334547 3.261676 4.698316 4.947838 4.963485 13 H 4.334547 3.261676 4.859532 4.619920 5.169962 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 1.966025 3.008555 2.926978 2.698809 0.000000 11 O 4.446275 5.497636 4.564409 3.818082 2.773310 12 H 4.754912 6.026220 5.124412 4.339392 3.181923 13 H 5.279662 6.197788 5.126035 4.349628 3.626628 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534423 1.120252 -0.248335 2 1 0 0.488195 0.737982 -0.159811 3 1 0 -0.566262 2.105074 0.226309 4 1 0 -0.769017 1.231119 -1.309065 5 6 0 -1.522330 0.167333 0.404567 6 1 0 -1.301970 0.057844 1.476090 7 1 0 -2.540712 0.552873 0.317877 8 8 0 -1.553369 -1.106858 -0.242064 9 1 0 -0.669314 -1.498550 -0.139487 10 8 0 2.903255 -0.164804 0.049251 11 1 0 3.394563 -0.343543 0.851062 12 1 0 3.505942 -0.395016 -0.657858 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4341511 2.0419240 1.7845866 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 123.0290951536 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) = -230.086874806 A.U. after 9 cycles Convg = 0.3018D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004712695 0.003981122 0.000270507 2 1 0.002063130 -0.006627327 -0.002452316 3 1 0.001976686 0.003305278 -0.003560794 4 1 0.001176145 0.000286136 0.005058142 5 6 0.010418639 0.001021757 -0.007493990 6 1 -0.001958492 -0.000069582 -0.007995189 7 1 -0.002721645 0.005888106 0.002932597 8 8 -0.016364313 0.012448278 0.023166118 9 1 0.009805793 -0.020998668 -0.010036681 10 8 -0.005608860 0.013660005 0.004767768 11 1 -0.000437881 -0.005754904 -0.008449039 12 1 0.006363493 -0.007140202 0.003792878 ------------------------------------------------------------------- Cartesian Forces: Max 0.023166118 RMS 0.008299391 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005694( 1) 0.003407( 14) 0.000487( 27) 2 H 0.003360( 2) -0.005273( 15) -0.002601( 28) 3 H 0.001977( 3) 0.003305( 16) -0.003561( 29) 4 H 0.001176( 4) 0.000286( 17) 0.005058( 30) 5 C 0.010420( 5) 0.001006( 18) -0.007450( 31) 6 H -0.001958( 6) -0.000070( 19) -0.007995( 32) 7 H -0.002722( 7) 0.005888( 20) 0.002933( 33) 8 O -0.016364( 8) 0.012448( 21) 0.023166( 34) 9 H 0.009806( 9) -0.020999( 22) -0.010037( 35) X 2 0.000000( 10) 1 -0.000334( 23) 5 -0.000125( 36) 0 10 O 2 0.000548( 11) 10 -0.000334( 24) 1 0.002422( 37) 0 11 H 11 -0.010126( 12) 2 -0.002612( 25) 10 -0.000405( 38) 0 12 H 11 -0.010138( 13) 2 -0.003162( 26) 10 0.000279( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023166118 RMS 0.007602700 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 9 10 7 The second derivative matrix: rAH dih rAH 0.00484 dih 0.00236 0.00296 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.88824 0.00055 0.00000 0.05000 0.05000 4.93824 dih -1.06331 -0.00013 0.00000 -0.01142 -0.01142 -1.07473 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.036266 0.001200 NO Predicted change in Energy=-3.829088D-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 2 1.000000( 9) 1 90.000( 20) 5 -61.578( 30) 0 11 10 O 2 2.613203( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.034772 0.840246 1.219897 11 8 0 -1.613555 3.149410 1.156330 12 1 0 -1.514004 3.576120 2.007352 13 1 0 -2.213771 3.716540 0.672248 --------------------------------------------------------------------- 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 1.483143 1.000000 1.758242 2.493230 2.081531 11 O 3.708518 2.613203 4.175467 4.182454 4.477313 12 H 4.360601 3.287419 4.722585 4.972448 4.991263 13 H 4.360601 3.287419 4.886203 4.646393 5.192487 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 1.973470 3.013266 2.936493 2.709368 0.000000 11 O 4.469433 5.523203 4.586781 3.838116 2.798005 12 H 4.782140 6.053889 5.151462 4.365539 3.208305 13 H 5.300010 6.221244 5.144874 4.365824 3.649797 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544814 1.121156 -0.248718 2 1 0 0.479004 0.741969 -0.160806 3 1 0 -0.579305 2.105937 0.225825 4 1 0 -0.780423 1.231185 -1.309310 5 6 0 -1.529435 0.165356 0.404937 6 1 0 -1.308057 0.056662 1.476332 7 1 0 -2.549026 0.547825 0.318855 8 8 0 -1.557063 -1.109004 -0.241518 9 1 0 -0.671770 -1.498027 -0.139461 10 8 0 2.921630 -0.162694 0.048935 11 1 0 3.416997 -0.331755 0.850347 12 1 0 3.521541 -0.399285 -0.658430 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4197213 2.0203392 1.7676105 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.8382137028 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) = -230.086900601 A.U. after 9 cycles Convg = 0.3049D-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 -0.004687333 0.003905949 0.000240400 2 1 0.002015595 -0.006523718 -0.002415419 3 1 0.001968446 0.003332027 -0.003559536 4 1 0.001165768 0.000311150 0.005075114 5 6 0.010448998 0.001064272 -0.007480221 6 1 -0.001963779 -0.000072121 -0.008002065 7 1 -0.002740779 0.005885644 0.002932472 8 8 -0.016387559 0.012426259 0.023173378 9 1 0.009829644 -0.020987182 -0.010039045 10 8 -0.005587183 0.013561023 0.004737374 11 1 -0.000368154 -0.005718668 -0.008494837 12 1 0.006306337 -0.007184636 0.003832385 ------------------------------------------------------------------- Cartesian Forces: Max 0.023173378 RMS 0.008293219 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005653( 1) 0.003338( 14) 0.000460( 27) 2 H 0.003331( 2) -0.005285( 15) -0.002599( 28) 3 H 0.001968( 3) 0.003332( 16) -0.003560( 29) 4 H 0.001166( 4) 0.000311( 17) 0.005075( 30) 5 C 0.010451( 5) 0.001051( 18) -0.007441( 31) 6 H -0.001964( 6) -0.000072( 19) -0.008002( 32) 7 H -0.002741( 7) 0.005886( 20) 0.002932( 33) 8 O -0.016388( 8) 0.012426( 21) 0.023173( 34) 9 H 0.009830( 9) -0.020987( 22) -0.010039( 35) X 2 0.000000( 10) 1 -0.000302( 23) 5 -0.000111( 36) 0 10 O 2 0.000431( 11) 10 -0.000302( 24) 1 0.002387( 37) 0 11 H 11 -0.010140( 12) 2 -0.002623( 25) 10 -0.000393( 38) 0 12 H 11 -0.010149( 13) 2 -0.003147( 26) 10 0.000283( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023173378 RMS 0.007604074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 7 The second derivative matrix: rAH dih rAH 0.00532 dih 0.00214 0.00228 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.93824 0.00043 0.00000 0.05000 0.05000 4.98824 dih -1.07473 -0.00011 0.00000 -0.01285 -0.01285 -1.08758 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000315 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.036504 0.001200 NO Predicted change in Energy=-1.892271D-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 2 1.000000( 9) 1 90.000( 20) 5 -62.314( 30) 0 11 10 O 2 2.639662( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.044792 0.833554 1.224351 11 8 0 -1.624860 3.171851 1.164616 12 1 0 -1.532894 3.593496 2.019010 13 1 0 -2.217492 3.744047 0.677162 --------------------------------------------------------------------- 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 1.483143 1.000000 1.751662 2.492991 2.089261 11 O 3.734977 2.639662 4.201095 4.208093 4.502410 12 H 4.386661 3.313172 4.746683 4.997045 5.019310 13 H 4.386661 3.313172 4.913058 4.672900 5.214775 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 1.981949 3.018591 2.947159 2.721198 0.000000 11 O 4.492628 5.548778 4.609196 3.858227 2.822732 12 H 4.809691 6.081781 5.179015 4.392305 3.234688 13 H 5.320112 6.244496 5.163270 4.381503 3.673011 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555160 1.122014 -0.249187 2 1 0 0.469829 0.745871 -0.161852 3 1 0 -0.592256 2.106787 0.225175 4 1 0 -0.791771 1.231126 -1.309650 5 6 0 -1.536535 0.163446 0.405296 6 1 0 -1.314152 0.055630 1.476571 7 1 0 -2.557306 0.542885 0.319788 8 8 0 -1.560813 -1.111124 -0.240878 9 1 0 -0.674310 -1.497509 -0.139308 10 8 0 2.940011 -0.160616 0.048621 11 1 0 3.439755 -0.318928 0.849512 12 1 0 3.536798 -0.404701 -0.658839 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4056032 1.9990547 1.7508412 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.6495426490 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) = -230.086920780 A.U. after 9 cycles Convg = 0.3076D-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 -0.004662467 0.003832758 0.000210994 2 1 0.001971729 -0.006427397 -0.002381258 3 1 0.001960474 0.003357571 -0.003558284 4 1 0.001155630 0.000335140 0.005091360 5 6 0.010478482 0.001104967 -0.007466502 6 1 -0.001968858 -0.000074519 -0.008008825 7 1 -0.002759207 0.005883326 0.002932318 8 8 -0.016410441 0.012405207 0.023180071 9 1 0.009853470 -0.020976265 -0.010041092 10 8 -0.005568467 0.013469084 0.004709462 11 1 -0.000290000 -0.005676529 -0.008542920 12 1 0.006239656 -0.007233345 0.003874676 ------------------------------------------------------------------- Cartesian Forces: Max 0.023180071 RMS 0.008287695 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005613( 1) 0.003272( 14) 0.000434( 27) 2 H 0.003302( 2) -0.005295( 15) -0.002597( 28) 3 H 0.001960( 3) 0.003358( 16) -0.003558( 29) 4 H 0.001156( 4) 0.000335( 17) 0.005091( 30) 5 C 0.010480( 5) 0.001093( 18) -0.007433( 31) 6 H -0.001969( 6) -0.000075( 19) -0.008009( 32) 7 H -0.002759( 7) 0.005883( 20) 0.002932( 33) 8 O -0.016410( 8) 0.012405( 21) 0.023180( 34) 9 H 0.009853( 9) -0.020976( 22) -0.010041( 35) X 2 0.000000( 10) 1 -0.000267( 23) 5 -0.000096( 36) 0 10 O 2 0.000324( 11) 10 -0.000267( 24) 1 0.002353( 37) 0 11 H 11 -0.010154( 12) 2 -0.002633( 25) 10 -0.000382( 38) 0 12 H 11 -0.010160( 13) 2 -0.003131( 26) 10 0.000286( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023180071 RMS 0.007605421 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 11 12 7 The second derivative matrix: rAH dih rAH 0.00576 dih 0.00165 0.00156 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93797. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 4.98824 0.00032 0.05070 0.00000 0.05070 5.03894 dih -1.08758 -0.00010 -0.17447 0.00000 -0.17447 -1.26204 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000239 0.000300 YES Maximum Displacement 0.174467 0.001800 NO RMS Displacement 0.128470 0.001200 NO Predicted change in Energy=-3.577288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 2 1.000000( 9) 1 90.000( 20) 5 -72.310( 30) 0 11 10 O 2 2.666492( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.187556 0.744744 1.270097 11 8 0 -1.636324 3.194607 1.173017 12 1 0 -1.652423 3.549028 2.062039 13 1 0 -2.120890 3.834028 0.650937 --------------------------------------------------------------------- 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 1.483143 1.000000 1.665383 2.482966 2.195951 11 O 3.761807 2.666492 4.227094 4.234102 4.527875 12 H 4.413091 3.339298 4.749568 5.018337 5.079462 13 H 4.413091 3.339298 4.961035 4.703697 5.206650 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.106408 3.093150 3.087398 2.876115 0.000000 11 O 4.516185 5.574721 4.631970 3.878698 2.847838 12 H 4.874623 6.136204 5.263524 4.487598 3.261443 13 H 5.306797 6.242501 5.124516 4.327935 3.696595 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565684 1.120787 -0.258627 2 1 0 0.460493 0.748370 -0.169293 3 1 0 -0.605113 2.109423 0.207440 4 1 0 -0.803800 1.220247 -1.319703 5 6 0 -1.543531 0.164943 0.405053 6 1 0 -1.319634 0.066829 1.476945 7 1 0 -2.565497 0.540684 0.317513 8 8 0 -1.564825 -1.115107 -0.230302 9 1 0 -0.677088 -1.498048 -0.126488 10 8 0 2.958673 -0.158262 0.048188 11 1 0 3.505685 -0.185824 0.833204 12 1 0 3.509461 -0.529110 -0.641257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3910722 1.9782135 1.7337248 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.4604550328 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) = -230.086937122 A.U. after 11 cycles Convg = 0.4592D-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 -0.004622508 0.003773310 0.000166483 2 1 0.001930483 -0.006332582 -0.002351335 3 1 0.001951490 0.003373972 -0.003559768 4 1 0.001133751 0.000354164 0.005114450 5 6 0.010514044 0.001131648 -0.007398625 6 1 -0.001979304 -0.000069711 -0.008032990 7 1 -0.002778066 0.005881106 0.002922611 8 8 -0.016455259 0.012399478 0.023142090 9 1 0.009916828 -0.020980025 -0.009984032 10 8 -0.005557292 0.013385524 0.004672105 11 1 0.000785405 -0.005076323 -0.008921127 12 1 0.005160426 -0.007840561 0.004230137 ------------------------------------------------------------------- Cartesian Forces: Max 0.023142090 RMS 0.008280509 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005541( 1) 0.003194( 14) 0.000483( 27) 2 H 0.003239( 2) -0.005292( 15) -0.002663( 28) 3 H 0.001951( 3) 0.003374( 16) -0.003560( 29) 4 H 0.001134( 4) 0.000354( 17) 0.005114( 30) 5 C 0.010513( 5) 0.001140( 18) -0.007422( 31) 6 H -0.001979( 6) -0.000070( 19) -0.008033( 32) 7 H -0.002778( 7) 0.005881( 20) 0.002923( 33) 8 O -0.016455( 8) 0.012399( 21) 0.023142( 34) 9 H 0.009917( 9) -0.020980( 22) -0.009984( 35) X 2 0.000000( 10) 1 0.000176( 23) 5 0.000066( 36) 0 10 O 2 0.000226( 11) 10 0.000176( 24) 1 0.002306( 37) 0 11 H 11 -0.010179( 12) 2 -0.002756( 25) 10 -0.000318( 38) 0 12 H 11 -0.010157( 13) 2 -0.003004( 26) 10 0.000384( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023142090 RMS 0.007605170 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 7 13 The second derivative matrix: rAH dih rAH 0.00588 dih 0.00146 0.00138 Eigenvalues --- 0.00095 0.00631 RFO step: Lambda=-8.73366993D-06 EMin= 9.50897279D-04 Quartic linear search produced a step of 0.00778. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.03894 0.00023 -0.00003 0.03600 0.03597 5.07491 dih -1.26204 0.00007 0.00009 0.00935 0.00944 -1.25260 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.035970 0.001800 NO RMS Displacement 0.026296 0.001200 NO Predicted change in Energy=-4.372064D-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 2 1.000000( 9) 1 90.000( 20) 5 -71.769( 30) 0 11 10 O 2 2.685527( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.179550 0.749428 1.268337 11 8 0 -1.644457 3.210751 1.178978 12 1 0 -1.654496 3.568717 2.066667 13 1 0 -2.135084 3.846628 0.658230 --------------------------------------------------------------------- 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 1.483143 1.000000 1.669873 2.483830 2.190128 11 O 3.780841 2.685527 4.245545 4.252559 4.545951 12 H 4.431845 3.357840 4.769525 5.036458 5.095873 13 H 4.431845 3.357840 4.977867 4.722337 5.226362 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.099288 3.089031 3.080056 2.868031 0.000000 11 O 4.532919 5.593130 4.648152 3.893267 2.865668 12 H 4.890093 6.153181 5.276636 4.498769 3.280425 13 H 5.325269 6.262267 5.144649 4.347610 3.713353 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573054 1.121611 -0.257942 2 1 0 0.453924 0.751239 -0.169315 3 1 0 -0.614331 2.109795 0.208922 4 1 0 -0.811805 1.221417 -1.318843 5 6 0 -1.548661 0.163230 0.405378 6 1 0 -1.324128 0.064733 1.477102 7 1 0 -2.571434 0.536933 0.318546 8 8 0 -1.567575 -1.116360 -0.230980 9 1 0 -0.679009 -1.497552 -0.127826 10 8 0 2.971901 -0.156851 0.047982 11 1 0 3.516803 -0.190441 0.834230 12 1 0 3.525658 -0.519483 -0.643453 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3814029 1.9632390 1.7219765 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.3276355957 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) = -230.086944618 A.U. after 9 cycles Convg = 0.2299D-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 -0.004607746 0.003721569 0.000148566 2 1 0.001903250 -0.006272463 -0.002329632 3 1 0.001946333 0.003392073 -0.003558484 4 1 0.001128513 0.000370791 0.005124157 5 6 0.010533198 0.001160359 -0.007396517 6 1 -0.001981875 -0.000072269 -0.008035222 7 1 -0.002790306 0.005879651 0.002923825 8 8 -0.016468030 0.012383614 0.023152446 9 1 0.009928158 -0.020971033 -0.009993628 10 8 -0.005546053 0.013326816 0.004656654 11 1 0.000726493 -0.005108490 -0.008915048 12 1 0.005228066 -0.007810616 0.004222884 ------------------------------------------------------------------- Cartesian Forces: Max 0.023152446 RMS 0.008277579 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005517( 1) 0.003150( 14) 0.000455( 27) 2 H 0.003222( 2) -0.005300( 15) -0.002652( 28) 3 H 0.001946( 3) 0.003392( 16) -0.003558( 29) 4 H 0.001129( 4) 0.000371( 17) 0.005124( 30) 5 C 0.010532( 5) 0.001167( 18) -0.007416( 31) 6 H -0.001982( 6) -0.000072( 19) -0.008035( 32) 7 H -0.002790( 7) 0.005880( 20) 0.002924( 33) 8 O -0.016468( 8) 0.012384( 21) 0.023152( 34) 9 H 0.009928( 9) -0.020971( 22) -0.009994( 35) X 2 0.000000( 10) 1 0.000148( 23) 5 0.000055( 36) 0 10 O 2 0.000160( 11) 10 0.000148( 24) 1 0.002282( 37) 0 11 H 11 -0.010186( 12) 2 -0.002746( 25) 10 -0.000318( 38) 0 12 H 11 -0.010166( 13) 2 -0.003005( 26) 10 0.000374( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023152446 RMS 0.007606330 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 7 13 14 DE= -7.50D-06 DEPred=-4.37D-06 R= 1.71D+00 SS= 1.41D+00 RLast= 3.72D-02 DXNew= 2.5902D-01 1.1157D-01 Trust test= 1.71D+00 RLast= 3.72D-02 DXMaxT set to 1.54D-01 The second derivative matrix: rAH dih rAH 0.00192 dih -0.00015 0.00070 Eigenvalues --- 0.00068 0.00194 RFO step: Lambda=-9.39226733D-07 EMin= 6.82308347D-04 Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.07491 0.00016 0.07194 -0.00069 0.07125 5.14616 dih -1.25260 0.00006 0.01888 0.03642 0.05530 -1.19731 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.071254 0.001800 NO RMS Displacement 0.063777 0.001200 NO Predicted change in Energy=-9.111034D-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 2 1.000000( 9) 1 90.000( 20) 5 -68.601( 30) 0 11 10 O 2 2.723233( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.133246 0.777173 1.256369 11 8 0 -1.660568 3.242732 1.190786 12 1 0 -1.635557 3.621700 2.069416 13 1 0 -2.186244 3.857607 0.679097 --------------------------------------------------------------------- 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 1.483143 1.000000 1.696628 2.488154 2.156091 11 O 3.818547 2.723233 4.282109 4.289138 4.581780 12 H 4.469002 3.394586 4.813786 5.073343 5.121247 13 H 4.469002 3.394586 5.006693 4.758237 5.272387 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.058387 3.065069 3.036448 2.819961 0.000000 11 O 4.566122 5.629611 4.680272 3.922242 2.901034 12 H 4.912289 6.180907 5.290067 4.505839 3.318029 13 H 5.369684 6.307235 5.197416 4.402195 3.746614 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587577 1.123665 -0.254581 2 1 0 0.440944 0.757136 -0.167900 3 1 0 -0.632513 2.110088 0.215660 4 1 0 -0.827455 1.226103 -1.314976 5 6 0 -1.558863 0.159120 0.406140 6 1 0 -1.333201 0.057897 1.477373 7 1 0 -2.583192 0.528991 0.321263 8 8 0 -1.573060 -1.118372 -0.234540 9 1 0 -0.682896 -1.496329 -0.133276 10 8 0 2.998113 -0.154151 0.047609 11 1 0 3.529307 -0.226852 0.840565 12 1 0 3.567228 -0.473562 -0.652616 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3627539 1.9339045 1.6990915 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.0676978316 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) = -230.086953345 A.U. after 9 cycles Convg = 0.5372D-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 -0.004582519 0.003619695 0.000117707 2 1 0.001853521 -0.006162574 -0.002289356 3 1 0.001936555 0.003428103 -0.003555429 4 1 0.001120990 0.000403176 0.005140874 5 6 0.010568641 0.001218044 -0.007404664 6 1 -0.001985522 -0.000078716 -0.008035613 7 1 -0.002813434 0.005876875 0.002928325 8 8 -0.016488282 0.012349823 0.023182099 9 1 0.009941894 -0.020950264 -0.010024641 10 8 -0.005525717 0.013217200 0.004630543 11 1 0.000380705 -0.005297256 -0.008834147 12 1 0.005593169 -0.007624104 0.004144302 ------------------------------------------------------------------- Cartesian Forces: Max 0.023182099 RMS 0.008272881 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005477( 1) 0.003070( 14) 0.000386( 27) 2 H 0.003197( 2) -0.005318( 15) -0.002615( 28) 3 H 0.001937( 3) 0.003428( 16) -0.003555( 29) 4 H 0.001121( 4) 0.000403( 17) 0.005141( 30) 5 C 0.010569( 5) 0.001219( 18) -0.007406( 31) 6 H -0.001986( 6) -0.000079( 19) -0.008036( 32) 7 H -0.002813( 7) 0.005877( 20) 0.002928( 33) 8 O -0.016488( 8) 0.012350( 21) 0.023182( 34) 9 H 0.009942( 9) -0.020950( 22) -0.010025( 35) X 2 0.000000( 10) 1 0.000007( 23) 5 0.000005( 36) 0 10 O 2 0.000041( 11) 10 0.000007( 24) 1 0.002241( 37) 0 11 H 11 -0.010196( 12) 2 -0.002702( 25) 10 -0.000328( 38) 0 12 H 11 -0.010185( 13) 2 -0.003030( 26) 10 0.000334( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023182099 RMS 0.007608929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 DE= -8.73D-06 DEPred=-9.11D-06 R= 9.58D-01 SS= 1.41D+00 RLast= 9.02D-02 DXNew= 2.5902D-01 2.7058D-01 Trust test= 9.58D-01 RLast= 9.02D-02 DXMaxT set to 2.59D-01 The second derivative matrix: rAH dih rAH 0.00177 dih -0.00005 0.00089 Eigenvalues --- 0.00089 0.00177 RFO step: Lambda=-9.99854017D-08 EMin= 8.87377577D-04 Quartic linear search produced a step of 0.30737. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.14616 0.00004 0.02190 0.00341 0.02531 5.17147 dih -1.19731 0.00001 0.01700 -0.00924 0.00776 -1.18955 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.025307 0.001800 NO RMS Displacement 0.018717 0.001200 NO Predicted change in Energy=-4.918876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.029000 0.004000 -0.005000 2 2 H 0 -0.497000 0.933000 0.338000 3 3 H 0 -0.347000 -0.799000 0.666000 4 4 H 0 -0.392000 -0.212000 -1.012000 5 5 C 0 1.485000 0.138000 -0.017000 6 6 H 0 1.862000 0.344000 0.995000 7 7 H 0 1.949000 -0.791000 -0.356000 8 8 O 0 1.933000 1.133000 -0.940000 9 9 H 0 1.574000 1.984000 -0.636000 10 X 2 1.000000( 9) 1 90.000( 20) 5 -68.156( 30) 0 11 10 O 2 2.736625( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.126834 0.781106 1.254464 11 8 0 -1.666290 3.254091 1.194980 12 1 0 -1.636425 3.636036 2.072167 13 1 0 -2.196820 3.865988 0.684733 --------------------------------------------------------------------- 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 1.483143 1.000000 1.700441 2.488660 2.151328 11 O 3.831939 2.736625 4.295101 4.302134 4.594513 12 H 4.482201 3.407642 4.827988 5.086065 5.132657 13 H 4.482201 3.407642 5.018396 4.771400 5.286409 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.052765 3.061731 3.030250 2.813120 0.000000 11 O 4.577931 5.642572 4.691700 3.932569 2.913609 12 H 4.923085 6.192731 5.298975 4.513338 3.331385 13 H 5.382814 6.321272 5.211947 4.416480 3.758448 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592715 1.124239 -0.254017 2 1 0 0.436343 0.759097 -0.167841 3 1 0 -0.638906 2.110305 0.216848 4 1 0 -0.833022 1.226999 -1.314284 5 6 0 -1.562469 0.157923 0.406366 6 1 0 -1.336376 0.056351 1.477475 7 1 0 -2.587338 0.526411 0.321996 8 8 0 -1.575050 -1.119189 -0.235104 9 1 0 -0.684330 -1.495961 -0.134315 10 8 0 3.007425 -0.153203 0.047466 11 1 0 3.536929 -0.231111 0.841058 12 1 0 3.578804 -0.465923 -0.653935 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3562688 1.9236675 1.6910268 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 121.9764105938 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) = -230.086953900 A.U. after 8 cycles Convg = 0.7600D-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 -0.004572831 0.003585486 0.000105798 2 1 0.001837105 -0.006125725 -0.002276157 3 1 0.001933219 0.003439788 -0.003554481 4 1 0.001117553 0.000414010 0.005147087 5 6 0.010581224 0.001236478 -0.007403188 6 1 -0.001987180 -0.000080419 -0.008037043 7 1 -0.002821416 0.005876012 0.002929155 8 8 -0.016496743 0.012339643 0.023189076 9 1 0.009949744 -0.020944595 -0.010031476 10 8 -0.005519777 0.013180519 0.004621215 11 1 0.000333045 -0.005323732 -0.008824413 12 1 0.005646057 -0.007597465 0.004134427 ------------------------------------------------------------------- Cartesian Forces: Max 0.023189076 RMS 0.008271274 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.005461( 1) 0.003042( 14) 0.000366( 27) 2 H 0.003184( 2) -0.005323( 15) -0.002606( 28) 3 H 0.001933( 3) 0.003440( 16) -0.003554( 29) 4 H 0.001118( 4) 0.000414( 17) 0.005147( 30) 5 C 0.010581( 5) 0.001236( 18) -0.007403( 31) 6 H -0.001987( 6) -0.000080( 19) -0.008037( 32) 7 H -0.002821( 7) 0.005876( 20) 0.002929( 33) 8 O -0.016497( 8) 0.012340( 21) 0.023189( 34) 9 H 0.009950( 9) -0.020945( 22) -0.010031( 35) X 2 0.000000( 10) 1 -0.000013( 23) 5 -0.000002( 36) 0 10 O 2 0.000002( 11) 10 -0.000013( 24) 1 0.002222( 37) 0 11 H 11 -0.010201( 12) 2 -0.002693( 25) 10 -0.000328( 38) 0 12 H 11 -0.010190( 13) 2 -0.003030( 26) 10 0.000326( 39) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023189076 RMS 0.007609735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 DE= -5.55D-07 DEPred=-4.92D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.65D-02 DXMaxT set to 2.59D-01 The second derivative matrix: rAH dih rAH 0.00156 dih -0.00006 0.00093 Eigenvalues --- 0.00093 0.00156 RFO step: Lambda= 0.00000000D+00 EMin= 9.26575679D-04 Quartic linear search produced a step of 0.04162. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rAH 5.17147 0.00000 0.00105 0.00030 0.00135 5.17282 dih -1.18955 0.00000 0.00032 -0.00199 -0.00167 -1.19122 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-2.729138D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rAH 2.7366 -DE/DX = 0.0 ! ! dih -68.1559 -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 2 1.000000( 9) 1 90.000( 20) 5 -68.156( 30) 0 11 10 O 2 2.736625( 10) 10 90.000( 21) 1 180.000( 31) 0 12 11 H 11 0.957200( 11) 2 127.740( 22) 10 0.000( 32) 0 13 12 H 11 0.957200( 12) 2 127.740( 23) 10 180.000( 33) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 10 -1 0 -0.126834 0.781106 1.254464 11 8 0 -1.666290 3.254091 1.194980 12 1 0 -1.636425 3.636036 2.072167 13 1 0 -2.196820 3.865988 0.684733 --------------------------------------------------------------------- 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 1.483143 1.000000 1.700441 2.488660 2.151328 11 O 3.831939 2.736625 4.295101 4.302134 4.594513 12 H 4.482201 3.407642 4.827988 5.086065 5.132657 13 H 4.482201 3.407642 5.018396 4.771400 5.286409 6 7 8 9 10 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 0.000000 10 X 2.052765 3.061731 3.030250 2.813120 0.000000 11 O 4.577931 5.642572 4.691700 3.932569 2.913609 12 H 4.923085 6.192731 5.298975 4.513338 3.331385 13 H 5.382814 6.321272 5.211947 4.416480 3.758448 11 12 13 11 O 0.000000 12 H 0.957200 0.000000 13 H 0.957200 1.513901 0.000000 Stoichiometry C2H8O2 Framework group C1[X(C2H8O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592715 1.124239 -0.254017 2 1 0 0.436343 0.759097 -0.167841 3 1 0 -0.638906 2.110305 0.216848 4 1 0 -0.833022 1.226999 -1.314284 5 6 0 -1.562469 0.157923 0.406366 6 1 0 -1.336376 0.056351 1.477475 7 1 0 -2.587338 0.526411 0.321996 8 8 0 -1.575050 -1.119189 -0.235104 9 1 0 -0.684330 -1.495961 -0.134315 10 8 0 3.007425 -0.153203 0.047466 11 1 0 3.536929 -0.231111 0.841058 12 1 0 3.578804 -0.465923 -0.653935 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3562688 1.9236675 1.6910268 ********************************************************************** 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 -- -20.57303 -20.54579 -11.26313 -11.20214 -1.35391 Alpha occ. eigenvalues -- -1.33577 -0.99638 -0.83029 -0.71896 -0.66897 Alpha occ. eigenvalues -- -0.60544 -0.59044 -0.58153 -0.52827 -0.51042 Alpha occ. eigenvalues -- -0.50693 -0.46547 -0.42646 Alpha virt. eigenvalues -- 0.19552 0.23895 0.28291 0.29501 0.31346 Alpha virt. eigenvalues -- 0.32637 0.33039 0.36665 0.41290 0.43693 Alpha virt. eigenvalues -- 0.74064 0.76451 0.80294 0.82336 0.91161 Alpha virt. eigenvalues -- 0.93104 1.01151 1.06984 1.08282 1.14890 Alpha virt. eigenvalues -- 1.15332 1.15884 1.16835 1.18999 1.20880 Alpha virt. eigenvalues -- 1.22951 1.28319 1.31359 1.36899 1.41071 Alpha virt. eigenvalues -- 1.43158 1.44450 1.63758 1.73542 1.79607 Alpha virt. eigenvalues -- 1.84857 2.02126 2.03823 2.05456 2.05486 Alpha virt. eigenvalues -- 2.12411 2.23204 2.28911 2.42728 2.48439 Alpha virt. eigenvalues -- 2.55499 2.61423 2.63895 2.71367 2.76005 Alpha virt. eigenvalues -- 2.86101 2.93498 3.00121 3.19517 3.99447 Alpha virt. eigenvalues -- 4.15313 4.62771 4.84153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189994 0.386377 0.371864 0.385426 0.341141 -0.054121 2 H 0.386377 0.495198 -0.024120 -0.026245 -0.033305 -0.004121 3 H 0.371864 -0.024120 0.555429 -0.024378 -0.032973 0.001012 4 H 0.385426 -0.026245 -0.024378 0.530890 -0.036193 0.004769 5 C 0.341141 -0.033305 -0.032973 -0.036193 4.755515 0.397301 6 H -0.054121 -0.004121 0.001012 0.004769 0.397301 0.598640 7 H -0.044677 0.003841 -0.000855 -0.004469 0.407643 -0.038615 8 O -0.050419 -0.000663 0.003169 0.001833 0.217599 -0.036380 9 H -0.003315 0.003360 -0.000046 -0.000432 -0.027300 -0.004698 10 O -0.001874 0.007120 0.000014 0.000016 0.000019 0.000002 11 H 0.000081 -0.000206 -0.000001 -0.000001 -0.000002 0.000000 12 H 0.000082 -0.000206 -0.000001 -0.000002 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.044677 -0.050419 -0.003315 -0.001874 0.000081 0.000082 2 H 0.003841 -0.000663 0.003360 0.007120 -0.000206 -0.000206 3 H -0.000855 0.003169 -0.000046 0.000014 -0.000001 -0.000001 4 H -0.004469 0.001833 -0.000432 0.000016 -0.000001 -0.000002 5 C 0.407643 0.217599 -0.027300 0.000019 -0.000002 -0.000001 6 H -0.038615 -0.036380 -0.004698 0.000002 0.000000 0.000000 7 H 0.546430 -0.038735 0.005895 0.000000 0.000000 0.000000 8 O -0.038735 8.389125 0.256304 -0.000003 0.000000 0.000000 9 H 0.005895 0.256304 0.337977 0.000103 -0.000002 -0.000001 10 O 0.000000 -0.000003 0.000103 8.332331 0.264872 0.265090 11 H 0.000000 0.000000 -0.000002 0.264872 0.316346 -0.018118 12 H 0.000000 0.000000 -0.000001 0.265090 -0.018118 0.315213 Mulliken atomic charges: 1 1 C -0.520558 2 H 0.192969 3 H 0.150885 4 H 0.168786 5 C 0.010557 6 H 0.136210 7 H 0.163541 8 O -0.741831 9 H 0.432156 10 O -0.867689 11 H 0.437030 12 H 0.437944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007918 5 C 0.310308 8 O -0.309675 10 O 0.007286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 689.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9230 Y= 0.0987 Z= 1.0028 Tot= 4.0504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0639 YY= -27.1456 ZZ= -24.5573 XY= -7.3924 XZ= -0.7171 YZ= -0.1131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5251 YY= -4.5567 ZZ= -1.9684 XY= -7.3924 XZ= -0.7171 YZ= -0.1131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.4540 YYY= -7.3517 ZZZ= 0.4770 XYY= 8.0805 XXY= -5.9619 XXZ= 4.6271 XZZ= 12.6321 YZZ= -2.2545 YYZ= 0.4306 XYZ= 2.4355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.1260 YYYY= -141.7626 ZZZZ= -50.6940 XXXY= -63.4898 XXXZ= 7.6096 YYYX= -3.8515 YYYZ= 3.3200 ZZZX= 4.6230 ZZZY= 0.1464 XXYY= -135.9820 XXZZ= -81.9202 YYZZ= -33.5333 XXYZ= 2.6679 YYXZ= -1.5501 ZZXY= -3.4137 N-N= 1.219764105938D+02 E-N=-7.862660660865D+02 KE= 2.295459780631D+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-H11\\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,2,1.,1,90.,5,dih,0\O,2,rAH, 10,90.,1,180.,0\H,11,0.9572,2,127.74,10,0.,0\H,11,0.9572,2,127.74,10,1 80.,0\\rAH=2.73662483\dih=-68.1559301\\Version=AM64L-G09RevA.01\State= 1-A\HF=-230.0869539\RMSD=7.600e-09\RMSF=8.271e-03\Dipole=-0.9166981,0. 9331964,0.9100362\Quadrupole=-2.9992473,5.2378412,-2.2385939,-4.731658 1,1.1542241,2.1524092\PG=C01 [X(C2H8O2)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 59.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:09:39 2015.