Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/481658/Gau-30413.inp" -scrdir="/scratch/webmo-13362/481658/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30414. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Apr-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C2H4O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.51541 B2 1.11335 B3 1.21058 B4 1.09622 B5 1.09355 B6 1.09622 A1 116.07217 A2 123.51745 A3 109.45613 A4 112.02066 A5 109.45613 D1 180. D2 -150. D3 -28.56497 D4 92.87005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 estimate D2E/DX2 ! ! R2 R(1,5) 1.0962 estimate D2E/DX2 ! ! R3 R(1,6) 1.0936 estimate D2E/DX2 ! ! R4 R(1,7) 1.0962 estimate D2E/DX2 ! ! R5 R(2,3) 1.1134 estimate D2E/DX2 ! ! R6 R(2,4) 1.2106 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4561 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.0207 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4561 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.3288 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.1259 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.3288 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.0722 estimate D2E/DX2 ! ! A8 A(1,2,4) 123.5175 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.4104 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -150.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 30.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -28.565 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 151.435 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 92.8701 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -87.1299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515406 3 1 0 1.000057 0.000000 2.004727 4 8 0 -1.009280 0.000000 2.183876 5 1 0 -0.895144 0.516812 -0.365135 6 1 0 0.890377 0.484743 -0.410018 7 1 0 -0.051755 -1.032327 -0.365135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515406 0.000000 3 H 2.240322 1.113351 0.000000 4 O 2.405818 1.210577 2.017308 0.000000 5 H 1.096221 2.145882 3.078169 2.603378 0.000000 6 H 1.093554 2.176006 2.465360 3.251454 1.786373 7 H 1.096221 2.145882 2.790744 2.912045 1.763842 6 7 6 H 0.000000 7 H 1.786373 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172908 -0.136426 -0.002790 2 6 0 -0.239861 0.411773 0.000995 3 1 0 -0.334262 1.521100 0.006750 4 8 0 -1.228172 -0.287320 -0.001910 5 1 0 1.189131 -1.100371 -0.524564 6 1 0 1.876924 0.547799 -0.484515 7 1 0 1.495302 -0.322057 1.028377 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7013488 10.1310598 9.0574135 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4438835841 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.93D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.829011557 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15042 -10.28219 -10.19736 -1.04655 -0.75082 Alpha occ. eigenvalues -- -0.58227 -0.47604 -0.44532 -0.43319 -0.39757 Alpha occ. eigenvalues -- -0.36344 -0.25515 Alpha virt. eigenvalues -- -0.02515 0.10944 0.12158 0.15865 0.16794 Alpha virt. eigenvalues -- 0.25383 0.27382 0.52371 0.53453 0.57629 Alpha virt. eigenvalues -- 0.60152 0.66675 0.71401 0.76702 0.84364 Alpha virt. eigenvalues -- 0.84656 0.87159 0.91845 0.93438 0.99021 Alpha virt. eigenvalues -- 1.08241 1.22825 1.39516 1.46454 1.51816 Alpha virt. eigenvalues -- 1.70267 1.79036 1.80667 1.84176 2.03226 Alpha virt. eigenvalues -- 2.11007 2.16863 2.26217 2.34278 2.52909 Alpha virt. eigenvalues -- 2.59070 2.84229 2.93970 3.78853 4.06328 Alpha virt. eigenvalues -- 4.33069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362493 0.302849 -0.118777 -0.078152 0.353970 0.336973 2 C 0.302849 4.585992 0.342618 0.574481 -0.021960 -0.014294 3 H -0.118777 0.342618 0.711208 -0.057198 0.005444 0.005724 4 O -0.078152 0.574481 -0.057198 7.927973 0.003343 0.003009 5 H 0.353970 -0.021960 0.005444 0.003343 0.517723 -0.023791 6 H 0.336973 -0.014294 0.005724 0.003009 -0.023791 0.555768 7 H 0.356935 -0.019855 0.003694 -0.000624 -0.019862 -0.024235 7 1 C 0.356935 2 C -0.019855 3 H 0.003694 4 O -0.000624 5 H -0.019862 6 H -0.024235 7 H 0.518258 Mulliken charges: 1 1 C -0.516291 2 C 0.250168 3 H 0.107287 4 O -0.372831 5 H 0.185134 6 H 0.160846 7 H 0.185688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015377 2 C 0.357455 4 O -0.372831 Electronic spatial extent (au): = 167.3645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3512 Y= 1.0071 Z= 0.0832 Tot= 2.5591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5643 YY= -17.7594 ZZ= -17.5383 XY= -1.0334 XZ= 0.1044 YZ= -0.0405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9436 YY= 0.8613 ZZ= 1.0823 XY= -1.0334 XZ= 0.1044 YZ= -0.0405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2120 YYY= -0.7043 ZZZ= 0.7322 XYY= -0.9209 XXY= 0.5708 XXZ= 0.0658 XZZ= -0.9972 YZZ= -0.6841 YYZ= -0.4788 XYZ= -0.2305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.3714 YYYY= -41.8940 ZZZZ= -21.8884 XXXY= 1.8793 XXXZ= -0.1369 YYYX= 0.1038 YYYZ= 0.5601 ZZZX= 1.2098 ZZZY= -0.2844 XXYY= -30.4397 XXZZ= -26.0262 YYZZ= -10.7898 XXYZ= -0.7264 YYXZ= -0.6593 ZZXY= 0.1555 N-N= 6.944388358408D+01 E-N=-4.980546982677D+02 KE= 1.524137526299D+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 -0.004628340 0.004224211 0.000772723 2 6 -0.000686587 0.001455949 -0.001795863 3 1 0.000191816 -0.001266127 -0.000531580 4 8 0.000181843 -0.000165001 0.000773607 5 1 0.000400999 -0.001089083 0.001041280 6 1 0.001819323 -0.001867033 0.000090848 7 1 0.002720946 -0.001292916 -0.000351016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628340 RMS 0.001782102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082667 RMS 0.001128396 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00562 0.00562 0.07036 0.07459 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.30813 Eigenvalues --- 0.32248 0.34103 0.34103 0.34405 0.99683 RFO step: Lambda=-5.48150829D-04 EMin= 5.62159477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03748203 RMS(Int)= 0.00235314 Iteration 2 RMS(Cart)= 0.00182300 RMS(Int)= 0.00117170 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00117170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 -0.00155 0.00000 -0.00503 -0.00503 2.85867 R2 2.07156 -0.00119 0.00000 -0.00348 -0.00348 2.06808 R3 2.06652 0.00062 0.00000 0.00180 0.00180 2.06832 R4 2.07156 0.00121 0.00000 0.00353 0.00353 2.07509 R5 2.10393 -0.00006 0.00000 -0.00019 -0.00019 2.10374 R6 2.28766 0.00028 0.00000 0.00028 0.00028 2.28794 A1 1.91037 0.00002 0.00000 0.00709 0.00707 1.91744 A2 1.95513 -0.00068 0.00000 -0.00677 -0.00690 1.94823 A3 1.91037 -0.00044 0.00000 -0.00731 -0.00743 1.90294 A4 1.90815 0.00166 0.00000 0.01848 0.01845 1.92660 A5 1.86970 0.00111 0.00000 0.01222 0.01221 1.88191 A6 1.90815 -0.00158 0.00000 -0.02285 -0.02307 1.88508 A7 2.02584 -0.00136 0.00000 -0.00715 -0.01023 2.01561 A8 2.15579 0.00153 0.00000 0.00694 0.00386 2.15965 A9 2.10156 -0.00017 0.00000 0.00021 -0.00290 2.09866 D1 -2.61799 -0.00098 0.00000 -0.13230 -0.13218 -2.75017 D2 0.52360 -0.00008 0.00000 0.01393 0.01379 0.53739 D3 -0.49855 0.00067 0.00000 -0.10850 -0.10845 -0.60700 D4 2.64304 0.00158 0.00000 0.03773 0.03752 2.68056 D5 1.62089 -0.00208 0.00000 -0.14693 -0.14671 1.47417 D6 -1.52070 -0.00118 0.00000 -0.00070 -0.00074 -1.52145 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.112412 0.001800 NO RMS Displacement 0.037666 0.001200 NO Predicted change in Energy=-2.870491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006845 0.013862 0.000629 2 6 0 -0.003231 0.039392 1.513151 3 1 0 0.997125 -0.059486 1.991520 4 8 0 -1.007653 0.011175 2.188572 5 1 0 -0.911979 0.499246 -0.377268 6 1 0 0.884912 0.495092 -0.413052 7 1 0 -0.018074 -1.030054 -0.339833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512742 0.000000 3 H 2.230916 1.113250 0.000000 4 O 2.405975 1.210724 2.015677 0.000000 5 H 1.094381 2.147317 3.093221 2.613599 0.000000 6 H 1.094506 2.169497 2.470246 3.253370 1.797252 7 H 1.098090 2.139506 2.721734 2.907964 1.771786 6 7 6 H 0.000000 7 H 1.773926 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171478 -0.140766 -0.001696 2 6 0 -0.237676 0.408674 -0.029813 3 1 0 -0.322235 1.515186 0.058536 4 8 0 -1.230235 -0.283657 0.007020 5 1 0 1.195993 -1.125936 -0.477626 6 1 0 1.878397 0.536671 -0.490866 7 1 0 1.486918 -0.264117 1.042853 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0144294 10.1282061 9.0640353 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4733428299 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.97D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999941 0.010803 0.000429 0.000747 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.828694084 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0093 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 -0.001571541 0.006480926 0.000196644 2 6 -0.000745756 -0.015443384 -0.001208525 3 1 0.000755276 0.004383274 0.000071574 4 8 -0.000242507 0.005745131 0.000655579 5 1 0.000329947 -0.000497679 -0.000311966 6 1 0.000256641 -0.000126593 -0.000540372 7 1 0.001217940 -0.000541676 0.001137066 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443384 RMS 0.004036776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098294 RMS 0.001895459 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 3.17D-04 DEPred=-2.87D-04 R=-1.11D+00 Trust test=-1.11D+00 RLast= 2.32D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.04420 0.05196 0.07365 0.15757 Eigenvalues --- 0.16000 0.16000 0.16733 0.21603 0.30427 Eigenvalues --- 0.32257 0.33729 0.34106 0.34383 0.99671 RFO step: Lambda=-7.29237548D-04 EMin= 3.46159040D-03 Quartic linear search produced a step of -0.68198. Iteration 1 RMS(Cart)= 0.04462175 RMS(Int)= 0.00206009 Iteration 2 RMS(Cart)= 0.00201556 RMS(Int)= 0.00011081 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00011078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85867 -0.00057 0.00343 -0.01076 -0.00733 2.85134 R2 2.06808 -0.00039 0.00237 -0.00739 -0.00502 2.06306 R3 2.06832 0.00036 -0.00123 0.00396 0.00273 2.07105 R4 2.07509 0.00015 -0.00241 0.00729 0.00488 2.07997 R5 2.10374 0.00032 0.00013 -0.00008 0.00005 2.10378 R6 2.28794 0.00043 -0.00019 0.00069 0.00050 2.28844 A1 1.91744 0.00118 -0.00482 0.01702 0.01216 1.92960 A2 1.94823 0.00072 0.00470 -0.01259 -0.00808 1.94015 A3 1.90294 -0.00229 0.00507 -0.02006 -0.01514 1.88780 A4 1.92660 -0.00028 -0.01258 0.03772 0.02506 1.95166 A5 1.88191 0.00071 -0.00833 0.02588 0.01757 1.89948 A6 1.88508 -0.00009 0.01573 -0.04847 -0.03305 1.85202 A7 2.01561 -0.00018 0.00698 -0.01340 -0.00652 2.00909 A8 2.15965 0.00121 -0.00264 0.01495 0.01221 2.17186 A9 2.09866 -0.00020 0.00198 0.00147 0.00335 2.10200 D1 -2.75017 0.00256 0.09014 -0.12052 -0.03042 -2.78059 D2 0.53739 -0.00390 -0.00941 -0.14410 -0.15355 0.38385 D3 -0.60700 0.00352 0.07396 -0.06905 0.00481 -0.60219 D4 2.68056 -0.00294 -0.02559 -0.09263 -0.11832 2.56224 D5 1.47417 0.00237 0.10006 -0.14992 -0.04973 1.42445 D6 -1.52145 -0.00410 0.00051 -0.17350 -0.17286 -1.69431 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.125779 0.001800 NO RMS Displacement 0.044781 0.001200 NO Predicted change in Energy=-4.890954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017474 0.017818 0.000454 2 6 0 -0.010717 0.006620 1.509261 3 1 0 0.994473 -0.096727 1.976480 4 8 0 -1.003470 0.077735 2.199102 5 1 0 -0.935016 0.474653 -0.375424 6 1 0 0.876222 0.513404 -0.395542 7 1 0 0.030237 -1.024275 -0.350610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508864 0.000000 3 H 2.223024 1.113275 0.000000 4 O 2.410360 1.210991 2.017864 0.000000 5 H 1.091726 2.150679 3.095296 2.605843 0.000000 6 H 1.095952 2.161426 2.452087 3.233455 1.811764 7 H 1.100672 2.126861 2.684295 2.963783 1.783007 6 7 6 H 0.000000 7 H 1.755610 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171003 -0.147596 -0.007860 2 6 0 -0.234078 0.402326 -0.008145 3 1 0 -0.306687 1.513166 0.003860 4 8 0 -1.235800 -0.278069 0.002553 5 1 0 1.181129 -1.173781 -0.380293 6 1 0 1.849027 0.498904 -0.576571 7 1 0 1.541381 -0.142121 1.028610 --------------------------------------------------------------------- Rotational constants (GHZ): 56.6709518 10.0971222 9.0451961 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4814920447 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.83D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999421 0.033921 -0.002233 0.001740 Ang= 3.90 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999724 0.023326 -0.002654 0.001070 Ang= 2.69 deg. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.829495588 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0093 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 0.002186852 -0.002953997 0.000287885 2 6 -0.000490615 0.000170607 0.000954940 3 1 0.000307861 -0.000652609 0.000229077 4 8 0.000329981 0.000749538 -0.000502177 5 1 0.000008250 0.000234223 -0.000861192 6 1 -0.001449144 0.002013396 -0.000050011 7 1 -0.000893186 0.000438843 -0.000058522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953997 RMS 0.001073838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474451 RMS 0.000681169 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -4.84D-04 DEPred=-4.89D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.5227D-01 1.1219D+00 Trust test= 9.90D-01 RLast= 3.74D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.04755 0.07187 0.08135 0.15845 Eigenvalues --- 0.15999 0.16422 0.16657 0.21853 0.30728 Eigenvalues --- 0.32285 0.33940 0.34106 0.34397 0.99775 RFO step: Lambda=-2.96982319D-04 EMin= 2.02408469D-03 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.05693470 RMS(Int)= 0.00182350 Iteration 2 RMS(Cart)= 0.00190842 RMS(Int)= 0.00002707 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85134 0.00068 -0.00058 -0.00159 -0.00217 2.84917 R2 2.06306 0.00039 -0.00040 -0.00149 -0.00189 2.06118 R3 2.07105 -0.00025 0.00021 0.00066 0.00087 2.07192 R4 2.07997 -0.00044 0.00040 0.00131 0.00171 2.08168 R5 2.10378 0.00043 -0.00001 0.00135 0.00134 2.10512 R6 2.28844 -0.00051 0.00004 -0.00029 -0.00025 2.28819 A1 1.92960 0.00049 0.00090 0.00504 0.00594 1.93553 A2 1.94015 0.00005 -0.00070 -0.00445 -0.00520 1.93495 A3 1.88780 0.00058 -0.00106 0.00028 -0.00083 1.88697 A4 1.95166 -0.00138 0.00205 -0.00201 0.00003 1.95169 A5 1.89948 -0.00070 0.00140 0.00417 0.00555 1.90503 A6 1.85202 0.00101 -0.00264 -0.00309 -0.00582 1.84621 A7 2.00909 0.00028 -0.00079 -0.00375 -0.00455 2.00454 A8 2.17186 -0.00044 0.00076 0.00305 0.00379 2.17566 A9 2.10200 0.00016 0.00002 0.00086 0.00087 2.10288 D1 -2.78059 0.00000 -0.00765 -0.10976 -0.11741 -2.89799 D2 0.38385 -0.00009 -0.00658 -0.11799 -0.12456 0.25928 D3 -0.60219 -0.00138 -0.00488 -0.11191 -0.11681 -0.71900 D4 2.56224 -0.00147 -0.00380 -0.12014 -0.12397 2.43827 D5 1.42445 0.00020 -0.00924 -0.11795 -0.12716 1.29729 D6 -1.69431 0.00011 -0.00817 -0.12618 -0.13432 -1.82862 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.144987 0.001800 NO RMS Displacement 0.056931 0.001200 NO Predicted change in Energy=-1.655757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021582 0.018382 0.001094 2 6 0 -0.013515 0.003752 1.508716 3 1 0 0.984936 -0.173451 1.969861 4 8 0 -0.993747 0.151793 2.203991 5 1 0 -0.956004 0.433223 -0.378972 6 1 0 0.851188 0.555324 -0.388891 7 1 0 0.082980 -1.019794 -0.352078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 H 2.219442 1.113984 0.000000 4 O 2.411567 1.210859 2.018858 0.000000 5 H 1.090728 2.153160 3.106818 2.598524 0.000000 6 H 1.096414 2.157048 2.472390 3.207751 1.811339 7 H 1.101577 2.125914 2.630822 3.010888 1.786467 6 7 6 H 0.000000 7 H 1.752853 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170495 -0.150040 -0.007396 2 6 0 -0.233354 0.399877 -0.005973 3 1 0 -0.300603 1.511790 0.003399 4 8 0 -1.237744 -0.276379 0.001499 5 1 0 1.172659 -1.210570 -0.262265 6 1 0 1.816850 0.431086 -0.675709 7 1 0 1.590201 -0.020298 1.002795 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8807083 10.0847829 9.0391211 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4828858535 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.75D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999688 0.024870 -0.002450 0.000204 Ang= 2.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.829755699 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0093 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 0.002799358 -0.004405323 0.000147573 2 6 -0.000314447 0.001029283 0.000872595 3 1 -0.000028042 -0.000642808 0.000125221 4 8 0.000270859 0.000358646 -0.000374698 5 1 -0.000344635 0.000750106 -0.000671077 6 1 -0.001394828 0.002037143 -0.000031977 7 1 -0.000988265 0.000872952 -0.000067637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405323 RMS 0.001361519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566942 RMS 0.000716791 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.60D-04 DEPred=-1.66D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 4.2426D-01 9.1341D-01 Trust test= 1.57D+00 RLast= 3.04D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00089 0.04302 0.06843 0.07811 0.15803 Eigenvalues --- 0.15989 0.16067 0.17254 0.21776 0.30605 Eigenvalues --- 0.32294 0.34103 0.34231 0.34625 0.99699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.08165437D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.09194145 RMS(Int)= 0.05721012 Iteration 2 RMS(Cart)= 0.04912358 RMS(Int)= 0.00138518 Iteration 3 RMS(Cart)= 0.00142050 RMS(Int)= 0.00007923 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 0.00062 -0.00434 0.00119 -0.00316 2.84601 R2 2.06118 0.00081 -0.00377 0.00441 0.00064 2.06182 R3 2.07192 -0.00010 0.00175 0.00077 0.00251 2.07443 R4 2.08168 -0.00089 0.00342 -0.00496 -0.00154 2.08014 R5 2.10512 0.00013 0.00268 -0.00089 0.00179 2.10692 R6 2.28819 -0.00039 -0.00050 -0.00023 -0.00072 2.28747 A1 1.93553 -0.00009 0.01187 -0.01050 0.00119 1.93673 A2 1.93495 -0.00005 -0.01040 -0.00329 -0.01377 1.92118 A3 1.88697 0.00101 -0.00166 0.01677 0.01502 1.90199 A4 1.95169 -0.00126 0.00006 -0.01885 -0.01895 1.93274 A5 1.90503 -0.00050 0.01110 0.00248 0.01340 1.91843 A6 1.84621 0.00099 -0.01163 0.01607 0.00444 1.85064 A7 2.00454 0.00026 -0.00910 0.00018 -0.00897 1.99557 A8 2.17566 -0.00035 0.00759 0.00045 0.00798 2.18364 A9 2.10288 0.00008 0.00175 -0.00059 0.00110 2.10397 D1 -2.89799 0.00016 -0.23481 -0.04154 -0.27634 3.10886 D2 0.25928 0.00032 -0.24912 -0.04453 -0.29364 -0.03436 D3 -0.71900 -0.00157 -0.23363 -0.07604 -0.30961 -1.02861 D4 2.43827 -0.00141 -0.24794 -0.07903 -0.32691 2.11137 D5 1.29729 0.00019 -0.25432 -0.04883 -0.30323 0.99406 D6 -1.82862 0.00035 -0.26864 -0.05182 -0.32053 -2.14915 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.342626 0.001800 NO RMS Displacement 0.140032 0.001200 NO Predicted change in Energy=-3.622558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025189 0.008874 0.002284 2 6 0 -0.019472 -0.003172 1.508270 3 1 0 0.936663 -0.354761 1.961329 4 8 0 -0.946565 0.331891 2.210753 5 1 0 -0.994771 0.329415 -0.381893 6 1 0 0.775733 0.659407 -0.372377 7 1 0 0.207856 -1.002428 -0.364646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506044 0.000000 3 H 2.212521 1.114932 0.000000 4 O 2.414665 1.210476 2.019963 0.000000 5 H 1.091067 2.152797 3.112752 2.593095 0.000000 6 H 1.097743 2.146670 2.549632 3.121881 1.801019 7 H 1.100763 2.134948 2.522061 3.121822 1.794551 6 7 6 H 0.000000 7 H 1.756201 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170679 -0.151062 -0.002034 2 6 0 -0.232564 0.395812 0.000376 3 1 0 -0.291808 1.509168 0.001872 4 8 0 -1.240856 -0.273962 -0.000852 5 1 0 1.164718 -1.241644 0.029926 6 1 0 1.713883 0.208956 -0.885413 7 1 0 1.711367 0.246719 0.870380 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2583340 10.0561199 9.0289645 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4810677051 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.69D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998147 0.060492 -0.006622 0.000363 Ang= 6.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.830062480 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0093 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 0.001115462 -0.004113513 -0.000830409 2 6 0.001250799 0.000907437 0.001142761 3 1 -0.000344978 0.000077754 0.000344056 4 8 -0.000281003 -0.000208625 -0.000479723 5 1 -0.000258321 0.001066068 -0.000317322 6 1 -0.000641484 0.001059810 0.000206788 7 1 -0.000840475 0.001211069 -0.000066152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113513 RMS 0.001158890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268625 RMS 0.000699163 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.07D-04 DEPred=-3.62D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 7.1352D-01 2.2473D+00 Trust test= 8.47D-01 RLast= 7.49D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00129 0.04046 0.06386 0.07422 0.15785 Eigenvalues --- 0.16023 0.16059 0.17304 0.21868 0.30562 Eigenvalues --- 0.32298 0.34108 0.34127 0.34553 0.99685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.08082101D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06142 -2.00000 1.93858 Iteration 1 RMS(Cart)= 0.06225987 RMS(Int)= 0.00226700 Iteration 2 RMS(Cart)= 0.00232119 RMS(Int)= 0.00012371 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00012369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84601 0.00100 0.00402 0.00383 0.00785 2.85386 R2 2.06182 0.00065 0.00370 -0.00001 0.00369 2.06551 R3 2.07443 0.00009 -0.00154 0.00012 -0.00142 2.07301 R4 2.08014 -0.00127 -0.00341 -0.00242 -0.00583 2.07431 R5 2.10692 -0.00018 -0.00249 0.00154 -0.00094 2.10597 R6 2.28747 -0.00012 0.00044 -0.00056 -0.00012 2.28734 A1 1.93673 -0.00024 -0.01143 0.00339 -0.00799 1.92874 A2 1.92118 -0.00062 0.00923 -0.00836 0.00070 1.92188 A3 1.90199 0.00124 0.00253 0.01151 0.01409 1.91609 A4 1.93274 -0.00066 -0.00122 -0.01603 -0.01742 1.91532 A5 1.91843 -0.00017 -0.00994 0.00114 -0.00853 1.90990 A6 1.85064 0.00051 0.01155 0.00899 0.02036 1.87101 A7 1.99557 0.00102 0.00827 0.00494 0.01328 2.00886 A8 2.18364 -0.00108 -0.00686 -0.00525 -0.01204 2.17160 A9 2.10397 0.00006 -0.00163 0.00030 -0.00125 2.10272 D1 3.10886 0.00060 0.21063 -0.06939 0.14106 -3.03327 D2 -0.03436 0.00081 0.22344 -0.08414 0.13912 0.10477 D3 -1.02861 -0.00083 0.20744 -0.09324 0.11419 -0.91441 D4 2.11137 -0.00062 0.22025 -0.10798 0.11226 2.22363 D5 0.99406 0.00015 0.22789 -0.08050 0.14757 1.14163 D6 -2.14915 0.00036 0.24070 -0.09525 0.14564 -2.00351 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.155680 0.001800 NO RMS Displacement 0.062192 0.001200 NO Predicted change in Energy=-4.213406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019086 0.001257 0.001181 2 6 0 -0.012253 -0.004500 1.511352 3 1 0 0.963366 -0.272378 1.978650 4 8 0 -0.971320 0.259554 2.200959 5 1 0 -0.973355 0.377807 -0.376007 6 1 0 0.800726 0.624114 -0.377433 7 1 0 0.146176 -1.016625 -0.374983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510198 0.000000 3 H 2.224966 1.114432 0.000000 4 O 2.410911 1.210410 2.018758 0.000000 5 H 1.093019 2.152208 3.117377 2.579679 0.000000 6 H 1.096992 2.150256 2.526119 3.149787 1.791098 7 H 1.097677 2.146569 2.600249 3.084300 1.788237 6 7 6 H 0.000000 7 H 1.766485 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171345 -0.146239 -0.001187 2 6 0 -0.235776 0.402129 0.000148 3 1 0 -0.309788 1.514098 -0.002355 4 8 0 -1.235868 -0.279712 0.000095 5 1 0 1.158387 -1.233824 -0.109258 6 1 0 1.749589 0.300535 -0.819368 7 1 0 1.675339 0.121547 0.936457 --------------------------------------------------------------------- Rotational constants (GHZ): 56.5826382 10.0835991 9.0398561 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4623404233 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.69D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.026760 0.002117 -0.001072 Ang= -3.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.830051395 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 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 -0.000763647 0.001006977 0.000303282 2 6 -0.000337301 0.000883926 -0.000970237 3 1 -0.000249423 -0.000543976 -0.000418036 4 8 -0.000073893 -0.000103882 0.000553528 5 1 -0.000118407 -0.000497938 0.000689573 6 1 0.000718277 -0.000471544 -0.000111256 7 1 0.000824395 -0.000273563 -0.000046854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006977 RMS 0.000561711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893876 RMS 0.000498547 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= 1.11D-05 DEPred=-4.21D-06 R=-2.63D+00 Trust test=-2.63D+00 RLast= 3.31D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 -1 0 Eigenvalues --- 0.00132 0.04718 0.05835 0.06987 0.15727 Eigenvalues --- 0.15971 0.16222 0.17187 0.22125 0.30639 Eigenvalues --- 0.32397 0.33578 0.34147 0.34454 0.99802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.19349695D-04. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37531 0.48547 0.13922 0.00000 Iteration 1 RMS(Cart)= 0.04477572 RMS(Int)= 0.00113966 Iteration 2 RMS(Cart)= 0.00117748 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85386 -0.00084 -0.00446 0.00110 -0.00336 2.85050 R2 2.06551 -0.00031 -0.00239 0.00131 -0.00109 2.06442 R3 2.07301 0.00031 0.00054 0.00117 0.00171 2.07472 R4 2.07431 0.00039 0.00386 -0.00312 0.00073 2.07504 R5 2.10597 -0.00026 0.00034 -0.00057 -0.00023 2.10574 R6 2.28734 0.00035 0.00018 -0.00001 0.00016 2.28751 A1 1.92874 -0.00065 0.00483 -0.00448 0.00041 1.92915 A2 1.92188 0.00016 0.00148 -0.00611 -0.00453 1.91734 A3 1.91609 -0.00021 -0.01089 0.01060 -0.00026 1.91583 A4 1.91532 0.00077 0.01352 -0.00945 0.00419 1.91951 A5 1.90990 0.00045 0.00346 0.00473 0.00819 1.91809 A6 1.87101 -0.00050 -0.01334 0.00507 -0.00819 1.86282 A7 2.00886 -0.00080 -0.00705 0.00137 -0.00567 2.00318 A8 2.17160 0.00089 0.00641 -0.00101 0.00540 2.17700 A9 2.10272 -0.00009 0.00063 -0.00036 0.00027 2.10300 D1 -3.03327 -0.00059 -0.04965 -0.04710 -0.09670 -3.12997 D2 0.10477 -0.00014 -0.04603 -0.04625 -0.09223 0.01254 D3 -0.91441 0.00005 -0.02823 -0.06593 -0.09418 -1.00860 D4 2.22363 0.00050 -0.02462 -0.06508 -0.08971 2.13392 D5 1.14163 -0.00059 -0.04997 -0.05700 -0.10701 1.03462 D6 -2.00351 -0.00014 -0.04635 -0.05615 -0.10254 -2.10605 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.111219 0.001800 NO RMS Displacement 0.044776 0.001200 NO Predicted change in Energy=-6.302488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021875 0.001562 0.001392 2 6 0 -0.015209 -0.003376 1.509788 3 1 0 0.944526 -0.331233 1.971421 4 8 0 -0.954081 0.314363 2.204671 5 1 0 -0.988026 0.344020 -0.376376 6 1 0 0.779301 0.652237 -0.372928 7 1 0 0.189618 -1.008345 -0.374247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508419 0.000000 3 H 2.219391 1.114310 0.000000 4 O 2.412735 1.210497 2.018888 0.000000 5 H 1.092444 2.150505 3.114944 2.581441 0.000000 6 H 1.097897 2.146088 2.547643 3.124547 1.794005 7 H 1.098065 2.145112 2.555489 3.115834 1.793249 6 7 6 H 0.000000 7 H 1.762175 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171241 -0.148247 -0.000225 2 6 0 -0.234233 0.399448 -0.000268 3 1 0 -0.301944 1.511699 0.000289 4 8 0 -1.238054 -0.277046 0.000065 5 1 0 1.156812 -1.240525 -0.012682 6 1 0 1.718759 0.229679 -0.873593 7 1 0 1.708754 0.208306 0.888424 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8909546 10.0712240 9.0352352 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4718735216 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.69D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999809 0.019436 -0.001912 0.000587 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.830119158 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0093 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 -0.000214643 0.000077049 -0.000009514 2 6 0.000110289 -0.000059484 -0.000065947 3 1 -0.000032299 -0.000012088 -0.000011291 4 8 -0.000067004 0.000055413 -0.000000725 5 1 0.000011893 -0.000023868 0.000101228 6 1 0.000081120 -0.000028998 -0.000012949 7 1 0.000110644 -0.000008023 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214643 RMS 0.000072991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100876 RMS 0.000051991 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.78D-05 DEPred=-6.30D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 6.0000D-01 7.1618D-01 Trust test= 1.08D+00 RLast= 2.39D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 -1 0 Eigenvalues --- 0.00124 0.04714 0.05773 0.06931 0.15646 Eigenvalues --- 0.15961 0.16214 0.16847 0.22303 0.30597 Eigenvalues --- 0.32360 0.33553 0.34142 0.34411 0.99758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.72957110D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16041 -0.10035 -0.08328 0.19663 -0.17342 Iteration 1 RMS(Cart)= 0.01010675 RMS(Int)= 0.00005827 Iteration 2 RMS(Cart)= 0.00005973 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85050 -0.00008 -0.00037 -0.00027 -0.00064 2.84986 R2 2.06442 -0.00005 -0.00029 0.00002 -0.00027 2.06415 R3 2.07472 0.00005 0.00028 0.00011 0.00040 2.07512 R4 2.07504 0.00003 0.00010 -0.00001 0.00009 2.07513 R5 2.10574 -0.00003 0.00010 -0.00013 -0.00003 2.10571 R6 2.28751 0.00007 -0.00001 0.00006 0.00005 2.28756 A1 1.92915 -0.00010 0.00059 -0.00080 -0.00022 1.92893 A2 1.91734 0.00001 -0.00127 0.00005 -0.00120 1.91614 A3 1.91583 -0.00001 0.00031 0.00014 0.00044 1.91627 A4 1.91951 0.00008 0.00007 0.00031 0.00039 1.91990 A5 1.91809 0.00008 0.00145 0.00065 0.00207 1.92016 A6 1.86282 -0.00006 -0.00120 -0.00032 -0.00151 1.86131 A7 2.00318 0.00004 -0.00069 0.00021 -0.00049 2.00269 A8 2.17700 -0.00007 0.00062 -0.00036 0.00025 2.17725 A9 2.10300 0.00004 0.00010 0.00016 0.00025 2.10325 D1 -3.12997 -0.00002 -0.02098 0.00043 -0.02054 3.13268 D2 0.01254 -0.00002 -0.02122 -0.00008 -0.02129 -0.00875 D3 -1.00860 0.00002 -0.02132 0.00033 -0.02099 -1.02959 D4 2.13392 0.00001 -0.02156 -0.00019 -0.02175 2.11217 D5 1.03462 -0.00005 -0.02331 0.00005 -0.02327 1.01135 D6 -2.10605 -0.00005 -0.02355 -0.00046 -0.02403 -2.13008 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024332 0.001800 NO RMS Displacement 0.010107 0.001200 NO Predicted change in Energy=-4.810598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022467 0.001235 0.001436 2 6 0 -0.015637 -0.003688 1.509491 3 1 0 0.940000 -0.344109 1.970493 4 8 0 -0.949775 0.327007 2.204757 5 1 0 -0.991129 0.336472 -0.375965 6 1 0 0.774009 0.658643 -0.371764 7 1 0 0.199255 -1.006334 -0.374727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508078 0.000000 3 H 2.218736 1.114294 0.000000 4 O 2.412603 1.210525 2.019041 0.000000 5 H 1.092301 2.149939 3.114212 2.581071 0.000000 6 H 1.098106 2.145074 2.553279 3.117671 1.794303 7 H 1.098114 2.145170 2.547018 3.122788 1.794476 6 7 6 H 0.000000 7 H 1.761391 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171049 -0.148643 0.000074 2 6 0 -0.233973 0.399275 0.000025 3 1 0 -0.300861 1.511559 0.000216 4 8 0 -1.238151 -0.276740 -0.000038 5 1 0 1.156097 -1.240805 0.008995 6 1 0 1.710873 0.212395 -0.885409 7 1 0 1.716639 0.226978 0.875913 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9125744 10.0726418 9.0364747 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4762161541 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.68D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.004415 -0.000468 0.000104 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -153.830119480 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0093 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 0.000014348 -0.000122988 -0.000070631 2 6 0.000129664 -0.000074812 0.000075704 3 1 -0.000013240 0.000050811 0.000053773 4 8 -0.000044897 0.000015790 -0.000025571 5 1 0.000013237 0.000050693 -0.000029135 6 1 -0.000041511 0.000038223 0.000002775 7 1 -0.000057601 0.000042283 -0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129664 RMS 0.000057308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121914 RMS 0.000051664 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.22D-07 DEPred=-4.81D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 5.40D-02 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 1 1 -1 0 Eigenvalues --- 0.00130 0.04723 0.05779 0.06915 0.15374 Eigenvalues --- 0.15957 0.16212 0.16828 0.22249 0.30827 Eigenvalues --- 0.32350 0.33545 0.34124 0.34407 0.99644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.05270363D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.08616 -0.13675 0.07539 -0.03556 0.01076 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00444203 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84986 0.00010 0.00034 0.00010 0.00045 2.85030 R2 2.06415 0.00001 0.00012 -0.00004 0.00007 2.06422 R3 2.07512 -0.00001 -0.00011 0.00001 -0.00010 2.07502 R4 2.07513 -0.00005 -0.00016 0.00002 -0.00014 2.07500 R5 2.10571 -0.00000 -0.00003 -0.00004 -0.00008 2.10563 R6 2.28756 0.00002 0.00000 0.00004 0.00005 2.28761 A1 1.92893 0.00001 -0.00025 -0.00010 -0.00034 1.92858 A2 1.91614 -0.00001 0.00029 0.00012 0.00042 1.91656 A3 1.91627 0.00005 0.00024 0.00004 0.00029 1.91655 A4 1.91990 -0.00005 -0.00041 0.00004 -0.00037 1.91953 A5 1.92016 -0.00002 -0.00059 -0.00004 -0.00063 1.91953 A6 1.86131 0.00002 0.00074 -0.00006 0.00068 1.86199 A7 2.00269 0.00012 0.00067 0.00020 0.00087 2.00356 A8 2.17725 -0.00012 -0.00064 -0.00007 -0.00070 2.17654 A9 2.10325 -0.00001 -0.00004 -0.00013 -0.00017 2.10308 D1 3.13268 0.00005 0.00959 -0.00005 0.00954 -3.14097 D2 -0.00875 0.00003 0.00944 -0.00005 0.00939 0.00064 D3 -1.02959 -0.00001 0.00912 0.00001 0.00913 -1.02046 D4 2.11217 -0.00004 0.00897 0.00001 0.00898 2.12115 D5 1.01135 0.00004 0.01033 0.00003 0.01036 1.02171 D6 -2.13008 0.00001 0.01018 0.00003 0.01021 -2.11987 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010897 0.001800 NO RMS Displacement 0.004442 0.001200 NO Predicted change in Energy=-5.178451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022179 0.001139 0.001356 2 6 0 -0.015243 -0.003758 1.509647 3 1 0 0.942012 -0.338342 1.971467 4 8 0 -0.951731 0.321669 2.204281 5 1 0 -0.989823 0.339885 -0.375637 6 1 0 0.776186 0.655877 -0.372338 7 1 0 0.195032 -1.007241 -0.375056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508315 0.000000 3 H 2.219515 1.114253 0.000000 4 O 2.412402 1.210549 2.018930 0.000000 5 H 1.092341 2.149929 3.114622 2.580263 0.000000 6 H 1.098051 2.145541 2.551351 3.120314 1.794060 7 H 1.098042 2.145530 2.551778 3.119943 1.794054 6 7 6 H 0.000000 7 H 1.761735 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171075 -0.148459 -0.000002 2 6 0 -0.234135 0.399626 -0.000007 3 1 0 -0.301926 1.511815 -0.000009 4 8 0 -1.237897 -0.277050 0.000004 5 1 0 1.155668 -1.240691 -0.000640 6 1 0 1.714103 0.219648 -0.880533 7 1 0 1.713686 0.218624 0.881202 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8752361 10.0740140 9.0368331 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4744755363 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.68D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001915 0.000184 -0.000060 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.830120015 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0093 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 -0.000010384 0.000018747 0.000007719 2 6 0.000008846 -0.000004229 -0.000020831 3 1 -0.000005039 -0.000000454 -0.000004740 4 8 -0.000010451 0.000004739 0.000009364 5 1 -0.000001045 -0.000004667 0.000010170 6 1 0.000007166 -0.000008459 -0.000000236 7 1 0.000010906 -0.000005677 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020831 RMS 0.000009047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016235 RMS 0.000007018 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.35D-07 DEPred=-5.18D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.36D-02 DXMaxT set to 6.00D-01 ITU= 0 0 1 -1 1 1 1 -1 0 Eigenvalues --- 0.00129 0.04681 0.06052 0.06921 0.13864 Eigenvalues --- 0.15978 0.16255 0.16857 0.21520 0.30776 Eigenvalues --- 0.32379 0.33665 0.34073 0.34407 0.99061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.84850199D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.95898 0.05261 -0.01159 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029962 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 -0.00002 -0.00003 -0.00003 -0.00005 2.85025 R2 2.06422 -0.00000 -0.00001 -0.00001 -0.00001 2.06421 R3 2.07502 0.00000 0.00001 -0.00000 0.00001 2.07502 R4 2.07500 0.00001 0.00001 0.00001 0.00002 2.07502 R5 2.10563 -0.00001 0.00000 -0.00002 -0.00001 2.10562 R6 2.28761 0.00001 -0.00000 0.00001 0.00001 2.28762 A1 1.92858 -0.00001 0.00001 -0.00004 -0.00003 1.92855 A2 1.91656 0.00000 -0.00003 0.00001 -0.00002 1.91653 A3 1.91655 -0.00000 -0.00001 -0.00000 -0.00001 1.91654 A4 1.91953 0.00001 0.00002 0.00005 0.00007 1.91961 A5 1.91953 0.00001 0.00005 0.00003 0.00008 1.91961 A6 1.86199 -0.00001 -0.00005 -0.00005 -0.00009 1.86189 A7 2.00356 -0.00000 -0.00004 0.00001 -0.00003 2.00353 A8 2.17654 0.00000 0.00003 -0.00001 0.00002 2.17657 A9 2.10308 0.00000 0.00001 -0.00000 0.00001 2.10309 D1 -3.14097 -0.00000 -0.00063 -0.00000 -0.00063 3.14159 D2 0.00064 -0.00000 -0.00063 -0.00002 -0.00065 -0.00001 D3 -1.02046 0.00000 -0.00062 0.00005 -0.00057 -1.02103 D4 2.12115 0.00000 -0.00062 0.00003 -0.00059 2.12055 D5 1.02171 -0.00000 -0.00069 -0.00001 -0.00070 1.02101 D6 -2.11987 -0.00000 -0.00070 -0.00003 -0.00073 -2.12060 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-4.272896D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1143 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4995 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8106 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8103 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9811 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9812 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7957 -DE/DX = 0.0 ! ! A8 A(1,2,4) 124.7068 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.4975 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0359 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0366 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.468 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.5328 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.5397 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.4595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022179 0.001139 0.001356 2 6 0 -0.015243 -0.003758 1.509647 3 1 0 0.942012 -0.338342 1.971467 4 8 0 -0.951731 0.321669 2.204281 5 1 0 -0.989823 0.339885 -0.375637 6 1 0 0.776186 0.655877 -0.372338 7 1 0 0.195032 -1.007241 -0.375056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508315 0.000000 3 H 2.219515 1.114253 0.000000 4 O 2.412402 1.210549 2.018930 0.000000 5 H 1.092341 2.149929 3.114622 2.580263 0.000000 6 H 1.098051 2.145541 2.551351 3.120314 1.794060 7 H 1.098042 2.145530 2.551778 3.119943 1.794054 6 7 6 H 0.000000 7 H 1.761735 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171075 -0.148459 -0.000002 2 6 0 -0.234135 0.399626 -0.000007 3 1 0 -0.301926 1.511815 -0.000009 4 8 0 -1.237897 -0.277050 0.000004 5 1 0 1.155668 -1.240691 -0.000640 6 1 0 1.714103 0.219648 -0.880533 7 1 0 1.713686 0.218624 0.881202 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8752361 10.0740140 9.0368331 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15066 -10.28176 -10.19822 -1.04638 -0.75387 Alpha occ. eigenvalues -- -0.58134 -0.47715 -0.44498 -0.43370 -0.39899 Alpha occ. eigenvalues -- -0.36442 -0.25523 Alpha virt. eigenvalues -- -0.02183 0.10711 0.13081 0.15225 0.15427 Alpha virt. eigenvalues -- 0.25487 0.27981 0.52506 0.53693 0.58568 Alpha virt. eigenvalues -- 0.59683 0.66754 0.70565 0.74947 0.84399 Alpha virt. eigenvalues -- 0.84615 0.87651 0.92033 0.93358 0.99034 Alpha virt. eigenvalues -- 1.07961 1.24976 1.39905 1.47556 1.53033 Alpha virt. eigenvalues -- 1.69188 1.79921 1.80833 1.84546 2.05807 Alpha virt. eigenvalues -- 2.06015 2.14760 2.29345 2.35545 2.53475 Alpha virt. eigenvalues -- 2.58058 2.84850 2.94064 3.80868 4.06689 Alpha virt. eigenvalues -- 4.33114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375868 0.301161 -0.122862 -0.077996 0.347376 0.346876 2 C 0.301161 4.571428 0.337746 0.588131 -0.021278 -0.019054 3 H -0.122862 0.337746 0.728818 -0.060401 0.006141 0.004366 4 O -0.077996 0.588131 -0.060401 7.915787 0.005928 0.001426 5 H 0.347376 -0.021278 0.006141 0.005928 0.520890 -0.020605 6 H 0.346876 -0.019054 0.004366 0.001426 -0.020605 0.540149 7 H 0.346904 -0.019060 0.004363 0.001421 -0.020598 -0.026500 7 1 C 0.346904 2 C -0.019060 3 H 0.004363 4 O 0.001421 5 H -0.020598 6 H -0.026500 7 H 0.540089 Mulliken charges: 1 1 C -0.517327 2 C 0.260926 3 H 0.101829 4 O -0.374296 5 H 0.182145 6 H 0.173343 7 H 0.173381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011541 2 C 0.362755 4 O -0.374296 Electronic spatial extent (au): = 167.6099 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4197 Y= 1.0579 Z= 0.0001 Tot= 2.6408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5086 YY= -17.8007 ZZ= -17.6007 XY= -0.8234 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8720 YY= 0.8360 ZZ= 1.0360 XY= -0.8234 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3958 YYY= -1.2263 ZZZ= 0.0014 XYY= -1.0412 XXY= 0.7441 XXZ= 0.0004 XZZ= -0.8558 YZZ= 0.0299 YYZ= -0.0010 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9030 YYYY= -41.0096 ZZZZ= -22.0833 XXXY= 2.0360 XXXZ= 0.0004 YYYX= -0.3821 YYYZ= 0.0011 ZZZX= 0.0024 ZZZY= -0.0002 XXYY= -31.0548 XXZZ= -25.4275 YYZZ= -11.1745 XXYZ= -0.0010 YYXZ= -0.0014 ZZXY= 1.2350 N-N= 6.947447553632D+01 E-N=-4.981087072728D+02 KE= 1.524174886332D+02 B after Tr= 0.027247 0.009295 -0.004889 Rot= 0.997755 -0.026808 0.007907 -0.060859 Ang= -7.68 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.50831487 B2=1.11425287 B3=1.21054881 B4=1.09234068 B5=1.09805131 B6=1.0980423 A1=114.79572279 A2=124.70682634 A3=110.49951672 A4=109.81061847 A5=109.81026215 D1=-179.99921795 D2=-179.96414253 D3=-58.46796799 D4=58.53971975 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H4O1\JZHOU\27-Apr-2020\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O\\0,1\C,-0.02217877 73,0.0011387314,0.0013564267\C,-0.0152425874,-0.0037584085,1.509647393 7\H,0.9420119544,-0.338342197,1.9714665098\O,-0.9517306809,0.321668910 8,2.2042807722\H,-0.989823031,0.3398845152,-0.3756370155\H,0.776185996 3,0.6558773814,-0.3723381794\H,0.1950322989,-1.0072411241,-0.375055981 2\\Version=ES64L-G16RevC.01\State=1-A\HF=-153.83012\RMSD=2.497e-09\RMS F=9.047e-06\Dipole=0.6893634,-0.2392419,-0.7396149\Quadrupole=0.040851 5,0.6828251,-0.7236766,0.2524737,1.0663491,-0.3692075\PG=C01 [X(C2H4O1 )]\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 2 minutes 9.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 9.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 27 14:15:07 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" ----- C2H4O ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0221787773,0.0011387314,0.0013564267 C,0,-0.0152425874,-0.0037584085,1.5096473937 H,0,0.9420119544,-0.338342197,1.9714665098 O,0,-0.9517306809,0.3216689108,2.2042807722 H,0,-0.989823031,0.3398845152,-0.3756370155 H,0,0.7761859963,0.6558773814,-0.3723381794 H,0,0.1950322989,-1.0072411241,-0.3750559812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1143 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2105 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.4995 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8106 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8103 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.9811 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.9812 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.6839 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7957 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 124.7068 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.4975 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.9641 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0366 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -58.468 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 121.5328 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 58.5397 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -121.4595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022179 0.001139 0.001356 2 6 0 -0.015243 -0.003758 1.509647 3 1 0 0.942012 -0.338342 1.971467 4 8 0 -0.951731 0.321669 2.204281 5 1 0 -0.989823 0.339885 -0.375637 6 1 0 0.776186 0.655877 -0.372338 7 1 0 0.195032 -1.007241 -0.375056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508315 0.000000 3 H 2.219515 1.114253 0.000000 4 O 2.412402 1.210549 2.018930 0.000000 5 H 1.092341 2.149929 3.114622 2.580263 0.000000 6 H 1.098051 2.145541 2.551351 3.120314 1.794060 7 H 1.098042 2.145530 2.551778 3.119943 1.794054 6 7 6 H 0.000000 7 H 1.761735 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171075 -0.148459 -0.000002 2 6 0 -0.234135 0.399626 -0.000007 3 1 0 -0.301926 1.511815 -0.000009 4 8 0 -1.237897 -0.277050 0.000004 5 1 0 1.155668 -1.240691 -0.000640 6 1 0 1.714103 0.219648 -0.880533 7 1 0 1.713686 0.218624 0.881202 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8752361 10.0740140 9.0368331 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4744755363 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.68D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/481658/Gau-30414.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1902180. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.830120015 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1905202. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.05D-15 4.17D-09 XBig12= 2.24D+01 3.50D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.05D-15 4.17D-09 XBig12= 5.21D+00 6.35D-01. 21 vectors produced by pass 2 Test12= 2.05D-15 4.17D-09 XBig12= 2.70D-02 3.64D-02. 21 vectors produced by pass 3 Test12= 2.05D-15 4.17D-09 XBig12= 5.40D-05 1.56D-03. 21 vectors produced by pass 4 Test12= 2.05D-15 4.17D-09 XBig12= 5.49D-08 4.67D-05. 9 vectors produced by pass 5 Test12= 2.05D-15 4.17D-09 XBig12= 3.51D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 2.05D-15 4.17D-09 XBig12= 1.99D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 116 with 24 vectors. Isotropic polarizability for W= 0.000000 23.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15066 -10.28176 -10.19822 -1.04638 -0.75387 Alpha occ. eigenvalues -- -0.58134 -0.47715 -0.44498 -0.43370 -0.39899 Alpha occ. eigenvalues -- -0.36442 -0.25523 Alpha virt. eigenvalues -- -0.02183 0.10711 0.13081 0.15225 0.15427 Alpha virt. eigenvalues -- 0.25487 0.27981 0.52506 0.53693 0.58568 Alpha virt. eigenvalues -- 0.59683 0.66754 0.70565 0.74947 0.84399 Alpha virt. eigenvalues -- 0.84615 0.87651 0.92033 0.93358 0.99034 Alpha virt. eigenvalues -- 1.07961 1.24976 1.39905 1.47556 1.53033 Alpha virt. eigenvalues -- 1.69188 1.79921 1.80833 1.84546 2.05807 Alpha virt. eigenvalues -- 2.06015 2.14760 2.29345 2.35545 2.53475 Alpha virt. eigenvalues -- 2.58058 2.84850 2.94064 3.80868 4.06689 Alpha virt. eigenvalues -- 4.33114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375868 0.301161 -0.122862 -0.077996 0.347376 0.346876 2 C 0.301161 4.571428 0.337746 0.588131 -0.021278 -0.019054 3 H -0.122862 0.337746 0.728818 -0.060401 0.006141 0.004366 4 O -0.077996 0.588131 -0.060401 7.915787 0.005928 0.001426 5 H 0.347376 -0.021278 0.006141 0.005928 0.520891 -0.020605 6 H 0.346876 -0.019054 0.004366 0.001426 -0.020605 0.540149 7 H 0.346905 -0.019060 0.004363 0.001421 -0.020598 -0.026500 7 1 C 0.346905 2 C -0.019060 3 H 0.004363 4 O 0.001421 5 H -0.020598 6 H -0.026500 7 H 0.540089 Mulliken charges: 1 1 C -0.517327 2 C 0.260926 3 H 0.101829 4 O -0.374296 5 H 0.182145 6 H 0.173343 7 H 0.173381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011541 2 C 0.362755 4 O -0.374296 APT charges: 1 1 C -0.107030 2 C 0.754166 3 H -0.103119 4 O -0.596096 5 H 0.012660 6 H 0.019689 7 H 0.019730 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054950 2 C 0.651046 4 O -0.596096 Electronic spatial extent (au): = 167.6099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4197 Y= 1.0579 Z= 0.0001 Tot= 2.6408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5086 YY= -17.8007 ZZ= -17.6007 XY= -0.8234 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8720 YY= 0.8360 ZZ= 1.0360 XY= -0.8234 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3958 YYY= -1.2263 ZZZ= 0.0014 XYY= -1.0412 XXY= 0.7441 XXZ= 0.0004 XZZ= -0.8558 YZZ= 0.0299 YYZ= -0.0010 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9030 YYYY= -41.0096 ZZZZ= -22.0833 XXXY= 2.0360 XXXZ= 0.0004 YYYX= -0.3821 YYYZ= 0.0011 ZZZX= 0.0024 ZZZY= -0.0002 XXYY= -31.0548 XXZZ= -25.4275 YYZZ= -11.1745 XXYZ= -0.0010 YYXZ= -0.0014 ZZXY= 1.2350 N-N= 6.947447553632D+01 E-N=-4.981087073514D+02 KE= 1.524174886628D+02 Exact polarizability: 28.896 1.800 25.126 0.000 -0.000 17.310 Approx polarizability: 41.916 7.723 34.784 0.001 -0.000 23.257 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6551 -0.4009 -0.0020 -0.0018 -0.0016 3.4181 Low frequencies --- 154.9634 506.9129 779.6087 Diagonal vibrational polarizability: 2.8233365 1.6560354 0.5128603 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 154.9634 506.9129 779.6087 Red. masses -- 1.2402 2.5492 1.1259 Frc consts -- 0.0175 0.3859 0.4032 IR Inten -- 0.2811 12.8752 0.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.17 -0.02 0.00 -0.00 -0.00 -0.07 2 6 0.00 -0.00 0.11 -0.02 0.21 0.00 0.00 -0.00 -0.07 3 1 0.00 -0.00 0.32 -0.23 0.18 0.00 0.00 -0.00 0.63 4 8 -0.00 0.00 -0.08 0.20 -0.11 -0.00 0.00 0.00 0.03 5 1 -0.00 -0.00 0.43 -0.75 -0.02 0.00 0.00 -0.00 0.26 6 1 -0.28 -0.39 -0.34 0.01 -0.33 -0.02 0.45 -0.20 0.14 7 1 0.28 0.39 -0.34 0.01 -0.33 0.02 -0.45 0.20 0.14 4 5 6 A A A Frequencies -- 893.4412 1136.9581 1144.7752 Red. masses -- 2.1723 2.0748 1.7608 Frc consts -- 1.0217 1.5802 1.3596 IR Inten -- 8.2300 24.6653 1.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.01 -0.00 0.02 -0.19 0.00 0.00 -0.00 -0.14 2 6 -0.13 0.09 -0.00 -0.13 0.19 -0.00 -0.00 0.00 0.22 3 1 -0.40 0.06 0.00 -0.10 0.21 0.00 -0.00 0.00 -0.68 4 8 -0.10 -0.03 0.00 0.05 -0.03 0.00 0.00 -0.00 -0.05 5 1 -0.24 0.01 0.00 0.82 -0.20 -0.00 0.00 -0.00 0.29 6 1 0.44 -0.38 -0.05 -0.06 0.24 0.11 0.42 -0.07 0.11 7 1 0.44 -0.38 0.05 -0.06 0.24 -0.11 -0.42 0.07 0.11 7 8 9 A A A Frequencies -- 1402.9842 1446.0858 1490.0186 Red. masses -- 1.2544 1.2081 1.0542 Frc consts -- 1.4548 1.4885 1.3790 IR Inten -- 18.5125 12.4242 17.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 -0.00 0.05 0.02 0.00 -0.00 0.05 -0.00 2 6 0.00 -0.01 -0.00 -0.05 0.06 -0.00 -0.01 -0.01 -0.00 3 1 0.27 0.01 0.00 0.94 0.15 -0.00 -0.10 -0.01 0.00 4 8 -0.01 -0.01 0.00 -0.04 -0.07 0.00 0.02 0.02 -0.00 5 1 0.46 0.05 0.00 -0.14 0.02 0.00 0.44 0.03 0.00 6 1 0.47 -0.27 0.22 -0.11 -0.03 -0.12 -0.29 -0.42 -0.36 7 1 0.47 -0.27 -0.22 -0.11 -0.03 0.12 -0.29 -0.43 0.36 10 11 12 A A A Frequencies -- 1499.4945 1842.8277 2897.2367 Red. masses -- 1.0475 9.0232 1.0837 Frc consts -- 1.3877 18.0543 5.3594 IR Inten -- 9.3207 156.6627 138.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.03 0.58 0.33 -0.00 0.01 -0.08 -0.00 3 1 0.00 0.00 0.08 -0.40 0.21 -0.00 -0.09 0.99 0.00 4 8 -0.00 -0.00 0.00 -0.37 -0.25 0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.73 0.25 -0.00 0.00 -0.00 -0.01 -0.00 6 1 -0.15 0.45 0.06 -0.17 -0.02 -0.08 -0.01 -0.02 0.04 7 1 0.15 -0.45 0.05 -0.17 -0.02 0.08 -0.01 -0.02 -0.04 13 14 15 A A A Frequencies -- 3043.4531 3099.6446 3163.8933 Red. masses -- 1.0378 1.0991 1.1022 Frc consts -- 5.6636 6.2219 6.5007 IR Inten -- 2.5937 9.3053 10.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.00 -0.00 0.00 -0.09 -0.02 -0.09 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 1 0.01 0.39 0.00 -0.00 -0.00 -0.02 0.01 0.92 0.00 6 1 -0.31 -0.21 0.53 -0.36 -0.24 0.56 0.13 0.08 -0.22 7 1 -0.31 -0.21 -0.53 0.36 0.24 0.56 0.13 0.08 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.731582 179.148174 199.709476 X 0.999670 -0.025706 0.000001 Y 0.025706 0.999670 0.000004 Z -0.000001 -0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72958 0.48348 0.43370 Rotational constants (GHZ): 56.87524 10.07401 9.03683 Zero-point vibrational energy 146556.3 (Joules/Mol) 35.02779 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.96 729.33 1121.68 1285.46 1635.83 (Kelvin) 1647.08 2018.58 2080.59 2143.80 2157.44 2651.42 4168.48 4378.85 4459.70 4552.14 Zero-point correction= 0.055820 (Hartree/Particle) Thermal correction to Energy= 0.059714 Thermal correction to Enthalpy= 0.060658 Thermal correction to Gibbs Free Energy= 0.030861 Sum of electronic and zero-point Energies= -153.774300 Sum of electronic and thermal Energies= -153.770406 Sum of electronic and thermal Enthalpies= -153.769462 Sum of electronic and thermal Free Energies= -153.799259 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.471 11.151 62.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.656 Vibrational 35.693 5.190 3.784 Vibration 1 0.620 1.897 2.610 Vibration 2 0.862 1.235 0.641 Q Log10(Q) Ln(Q) Total Bot 0.638198D-14 -14.195045 -32.685298 Total V=0 0.302348D+12 11.480508 26.434846 Vib (Bot) 0.460826D-25 -25.336463 -58.339361 Vib (Bot) 1 0.130659D+01 0.116140 0.267422 Vib (Bot) 2 0.322228D+00 -0.491836 -1.132495 Vib (V=0) 0.218318D+01 0.339090 0.780783 Vib (V=0) 1 0.189899D+01 0.278523 0.641324 Vib (V=0) 2 0.109484D+01 0.039349 0.090606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.120614D+05 4.081397 9.397764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010385 0.000018743 0.000007715 2 6 0.000008865 -0.000004237 -0.000020854 3 1 -0.000005039 -0.000000454 -0.000004735 4 8 -0.000010469 0.000004747 0.000009380 5 1 -0.000001044 -0.000004667 0.000010171 6 1 0.000007165 -0.000008459 -0.000000233 7 1 0.000010906 -0.000005673 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020854 RMS 0.000009052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016237 RMS 0.000007020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00127 0.04490 0.05596 0.05740 0.11219 Eigenvalues --- 0.12533 0.13429 0.16174 0.22618 0.28826 Eigenvalues --- 0.30102 0.33501 0.34143 0.35263 0.89025 Angle between quadratic step and forces= 79.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029399 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 -0.00002 0.00000 -0.00006 -0.00006 2.85024 R2 2.06422 -0.00000 0.00000 -0.00002 -0.00002 2.06421 R3 2.07502 0.00000 0.00000 0.00001 0.00001 2.07502 R4 2.07500 0.00001 0.00000 0.00002 0.00002 2.07502 R5 2.10563 -0.00001 0.00000 -0.00002 -0.00002 2.10561 R6 2.28761 0.00001 0.00000 0.00002 0.00002 2.28763 A1 1.92858 -0.00001 0.00000 -0.00004 -0.00004 1.92854 A2 1.91656 0.00000 0.00000 -0.00002 -0.00002 1.91654 A3 1.91655 -0.00000 0.00000 -0.00001 -0.00001 1.91654 A4 1.91953 0.00001 0.00000 0.00009 0.00009 1.91962 A5 1.91953 0.00001 0.00000 0.00008 0.00008 1.91962 A6 1.86199 -0.00001 0.00000 -0.00011 -0.00011 1.86188 A7 2.00356 -0.00000 0.00000 -0.00001 -0.00001 2.00355 A8 2.17654 0.00000 0.00000 0.00001 0.00001 2.17656 A9 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 D1 -3.14097 -0.00000 0.00000 -0.00063 -0.00063 3.14159 D2 0.00064 -0.00000 0.00000 -0.00064 -0.00064 -0.00000 D3 -1.02046 0.00000 0.00000 -0.00055 -0.00055 -1.02101 D4 2.12115 0.00000 0.00000 -0.00057 -0.00057 2.12058 D5 1.02171 -0.00000 0.00000 -0.00070 -0.00070 1.02101 D6 -2.11987 -0.00000 0.00000 -0.00071 -0.00071 -2.12058 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.612930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1143 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4995 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8106 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8103 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9811 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9812 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7957 -DE/DX = 0.0 ! ! A8 A(1,2,4) 124.7068 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.4975 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0359 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0366 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -58.468 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 121.5328 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 58.5397 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -121.4595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103898D+01 0.264084D+01 0.880888D+01 x 0.689363D+00 0.175219D+01 0.584467D+01 y -0.239242D+00 -0.608092D+00 -0.202838D+01 z -0.739615D+00 -0.187991D+01 -0.627072D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237771D+02 0.352341D+01 0.392032D+01 aniso 0.107000D+02 0.158557D+01 0.176418D+01 xx 0.257863D+02 0.382114D+01 0.425159D+01 yx -0.295209D+01 -0.437454D+00 -0.486733D+00 yy 0.183377D+02 0.271737D+01 0.302348D+01 zx -0.245863D+01 -0.364332D+00 -0.405374D+00 zy 0.841409D+00 0.124684D+00 0.138730D+00 zz 0.272074D+02 0.403172D+01 0.448589D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02924085 0.00224554 -0.03012858 6 1.87080766 0.66635814 -2.04829400 1 3.73717389 1.31855640 -1.32372251 8 1.48204092 0.53064129 -4.29853426 1 -1.80313296 -0.61891101 -0.88364778 1 0.73334540 -1.49396498 1.18868588 1 -0.36635312 1.64836086 1.18736122 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103898D+01 0.264084D+01 0.880888D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103898D+01 0.264084D+01 0.880888D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237771D+02 0.352341D+01 0.392032D+01 aniso 0.107000D+02 0.158557D+01 0.176418D+01 xx 0.236372D+02 0.350268D+01 0.389725D+01 yx 0.221116D+01 0.327659D+00 0.364570D+00 yy 0.180823D+02 0.267952D+01 0.298137D+01 zx -0.152225D+00 -0.225574D-01 -0.250985D-01 zy -0.536302D-01 -0.794718D-02 -0.884243D-02 zz 0.296119D+02 0.438803D+01 0.488234D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H4O1\JZHOU\27-Apr-2020\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C2H4O\\0,1\C,-0.0221787773,0.0011387314,0.0013564267\C,-0.0152425874,- 0.0037584085,1.5096473937\H,0.9420119544,-0.338342197,1.9714665098\O,- 0.9517306809,0.3216689108,2.2042807722\H,-0.989823031,0.3398845152,-0. 3756370155\H,0.7761859963,0.6558773814,-0.3723381794\H,0.1950322989,-1 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00023,-0.00001091,0.00000567,0.00000144\\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 27 14:16:00 2020.