Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/701405/Gau-6360.inp" -scrdir="/scratch/webmo-13362/701405/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6361. 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). 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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 28-Mar-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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 acetaldehyde Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 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 1.21058 B3 1.11335 B4 1.09355 B5 1.09622 B6 1.09622 A1 123.51745 A2 116.07217 A3 112.02066 A4 109.45613 A5 109.45613 D1 180. D2 0. D3 121.43503 D4 -121.43503 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) 1.0936 estimate D2E/DX2 ! ! R3 R(1,6) 1.0962 estimate D2E/DX2 ! ! R4 R(1,7) 1.0962 estimate D2E/DX2 ! ! R5 R(2,3) 1.2106 estimate D2E/DX2 ! ! R6 R(2,4) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.0207 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4561 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) 109.3288 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.1259 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5174 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.0722 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.4104 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 121.435 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -58.565 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -121.435 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 58.565 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 8 0 1.009280 0.000000 2.183876 4 1 0 -1.000057 0.000000 2.004727 5 1 0 1.013778 0.000000 -0.410018 6 1 0 -0.539067 -0.881921 -0.365135 7 1 0 -0.539067 0.881921 -0.365135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515406 0.000000 3 O 2.405818 1.210577 0.000000 4 H 2.240322 1.113351 2.017308 0.000000 5 H 1.093554 2.176006 2.593898 3.144285 0.000000 6 H 1.096221 2.145882 3.110083 2.570319 1.786373 7 H 1.096221 2.145882 3.110083 2.570319 1.786373 6 7 6 H 0.000000 7 H 1.763842 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934937 -0.719207 0.000000 2 6 0 0.000000 0.473416 -0.000000 3 8 0 1.206718 0.376821 -0.000000 4 1 0 -0.485155 1.475501 -0.000000 5 1 0 -0.390057 -1.667346 0.000000 6 1 0 -1.584454 -0.673987 0.881921 7 1 0 -1.584454 -0.673987 -0.881921 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7521334 10.1148707 9.0418652 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 69.4203220497 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11550512. 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) = -153.829885535 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 -- -19.15002 -10.28209 -10.19778 -1.04609 -0.75155 Alpha occ. eigenvalues -- -0.58231 -0.47552 -0.44473 -0.43366 -0.39827 Alpha occ. eigenvalues -- -0.36442 -0.25475 Alpha virt. eigenvalues -- -0.02159 0.10823 0.12809 0.15326 0.15512 Alpha virt. eigenvalues -- 0.25175 0.28075 0.52543 0.53637 0.58493 Alpha virt. eigenvalues -- 0.59518 0.66687 0.70755 0.75280 0.84651 Alpha virt. eigenvalues -- 0.84716 0.87620 0.92078 0.93440 0.99031 Alpha virt. eigenvalues -- 1.08048 1.24440 1.39901 1.47271 1.53019 Alpha virt. eigenvalues -- 1.69294 1.80064 1.80709 1.84043 2.05790 Alpha virt. eigenvalues -- 2.06568 2.13893 2.29165 2.35051 2.53952 Alpha virt. eigenvalues -- 2.57748 2.84203 2.93867 3.80369 4.06351 Alpha virt. eigenvalues -- 4.32752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367952 0.303784 -0.079787 -0.118191 0.351540 0.346278 2 C 0.303784 4.574157 0.585936 0.335419 -0.020124 -0.019417 3 O -0.079787 0.585936 7.918998 -0.059701 0.005254 0.001548 4 H -0.118191 0.335419 -0.059701 0.723041 0.005465 0.004480 5 H 0.351540 -0.020124 0.005254 0.005465 0.518468 -0.021688 6 H 0.346278 -0.019417 0.001548 0.004480 -0.021688 0.542465 7 H 0.346278 -0.019417 0.001548 0.004480 -0.021688 -0.025772 7 1 C 0.346278 2 C -0.019417 3 O 0.001548 4 H 0.004480 5 H -0.021688 6 H -0.025772 7 H 0.542465 Mulliken charges: 1 1 C -0.517855 2 C 0.259662 3 O -0.373798 4 H 0.105008 5 H 0.182772 6 H 0.172106 7 H 0.172106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009128 2 C 0.364670 3 O -0.373798 Electronic spatial extent (au): = 167.6124 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6084 Y= -0.2582 Z= 0.0000 Tot= 2.6211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6186 YY= -17.6282 ZZ= -17.6063 XY= -0.7552 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0009 YY= 0.9895 ZZ= 1.0114 XY= -0.7552 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0670 YYY= 0.8052 ZZZ= 0.0000 XYY= 0.9816 XXY= -0.8806 XXZ= 0.0000 XZZ= 0.7428 YZZ= 0.4573 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7814 YYYY= -67.9362 ZZZZ= -22.1067 XXXY= -23.3755 XXXZ= -0.0000 YYYX= -23.8148 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.5738 XXZZ= -20.7221 YYZZ= -15.9445 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.8032 N-N= 6.942032204974D+01 E-N=-4.980060762290D+02 KE= 1.524118866069D+02 Symmetry A' KE= 1.467831577674D+02 Symmetry A" KE= 5.628728839489D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002887461 -0.000000000 0.002102305 2 6 0.006922754 0.000000000 -0.004466259 3 8 -0.000575835 0.000000000 0.002545902 4 1 -0.000663865 0.000000000 -0.001825838 5 1 0.000180821 0.000000000 0.003481749 6 1 -0.001488207 -0.000408645 -0.000918930 7 1 -0.001488207 0.000408645 -0.000918930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922754 RMS 0.002286860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005076602 RMS 0.002217448 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=-5.15381157D-04 EMin= 5.62159477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01457091 RMS(Int)= 0.00011655 Iteration 2 RMS(Cart)= 0.00011668 RMS(Int)= 0.00002086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002086 ClnCor: largest displacement from symmetrization is 4.45D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 -0.00375 0.00000 -0.01214 -0.01214 2.85156 R2 2.06652 -0.00114 0.00000 -0.00330 -0.00330 2.06322 R3 2.07156 0.00137 0.00000 0.00400 0.00400 2.07556 R4 2.07156 0.00137 0.00000 0.00400 0.00400 2.07556 R5 2.28766 0.00093 0.00000 0.00093 0.00093 2.28859 R6 2.10393 -0.00021 0.00000 -0.00064 -0.00064 2.10329 A1 1.95513 -0.00500 0.00000 -0.03171 -0.03168 1.92345 A2 1.91037 0.00142 0.00000 0.00911 0.00910 1.91947 A3 1.91037 0.00142 0.00000 0.00911 0.00910 1.91947 A4 1.90815 0.00174 0.00000 0.01025 0.01028 1.91843 A5 1.90815 0.00174 0.00000 0.01025 0.01028 1.91843 A6 1.86970 -0.00114 0.00000 -0.00590 -0.00595 1.86375 A7 2.15579 0.00508 0.00000 0.02302 0.02302 2.17881 A8 2.02584 -0.00457 0.00000 -0.02417 -0.02417 2.00167 A9 2.10156 -0.00051 0.00000 0.00115 0.00115 2.10271 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.11944 -0.00013 0.00000 -0.00170 -0.00174 2.11770 D4 -1.02215 -0.00013 0.00000 -0.00170 -0.00174 -1.02389 D5 -2.11944 0.00013 0.00000 0.00170 0.00174 -2.11770 D6 1.02215 0.00013 0.00000 0.00170 0.00174 1.02389 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.040802 0.001800 NO RMS Displacement 0.014603 0.001200 NO Predicted change in Energy=-2.584305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006279 0.000000 0.001033 2 6 0 0.011968 0.000000 1.509906 3 8 0 1.014288 -0.000000 2.189642 4 1 0 -0.993621 0.000000 1.986968 5 1 0 1.013703 -0.000000 -0.388427 6 1 0 -0.547596 -0.881680 -0.367701 7 1 0 -0.547596 0.881680 -0.367701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508983 0.000000 3 O 2.414863 1.211069 0.000000 4 H 2.217832 1.113013 2.018112 0.000000 5 H 1.091807 2.146425 2.578068 3.109960 0.000000 6 H 1.098339 2.148460 3.123595 2.553578 1.793166 7 H 1.098339 2.148460 3.123595 2.553578 1.793166 6 7 6 H 0.000000 7 H 1.763359 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936395 -0.720540 0.000000 2 6 0 0.000000 0.462758 0.000000 3 8 0 1.208784 0.388410 0.000000 4 1 0 -0.504546 1.454842 0.000000 5 1 0 -0.366929 -1.652071 0.000000 6 1 0 -1.590214 -0.681680 0.881680 7 1 0 -1.590214 -0.681680 -0.881680 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9980594 10.0547350 9.0253310 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 69.4508490862 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 5.70D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/701405/Gau-6361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002883 Ang= -0.33 deg. Initial guess 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') 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 symmetry-blocked form, NReq=11550512. 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) = -153.830112578 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000707779 -0.000000000 0.000232367 2 6 0.000166140 -0.000000000 0.000050101 3 8 -0.000567341 0.000000000 -0.000895257 4 1 -0.000558702 0.000000000 0.000471009 5 1 0.000331061 0.000000000 -0.000477031 6 1 -0.000039468 0.000219104 0.000309406 7 1 -0.000039468 -0.000219104 0.000309406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895257 RMS 0.000369695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971971 RMS 0.000432401 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.58D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 5.0454D-01 1.5690D-01 Trust test= 8.79D-01 RLast= 5.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.00562 0.07211 0.07435 0.15807 Eigenvalues --- 0.16000 0.16000 0.16965 0.23450 0.30049 Eigenvalues --- 0.32476 0.34103 0.34203 0.34896 1.00187 RFO step: Lambda=-6.97750236D-06 EMin= 5.62159477D-03 Quartic linear search produced a step of -0.10843. Iteration 1 RMS(Cart)= 0.00217372 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 -0.00039 0.00132 -0.00261 -0.00129 2.85027 R2 2.06322 0.00048 0.00036 0.00084 0.00119 2.06441 R3 2.07556 -0.00026 -0.00043 -0.00019 -0.00062 2.07494 R4 2.07556 -0.00026 -0.00043 -0.00019 -0.00062 2.07494 R5 2.28859 -0.00097 -0.00010 -0.00076 -0.00086 2.28773 R6 2.10329 0.00071 0.00007 0.00187 0.00194 2.10523 A1 1.92345 0.00069 0.00344 0.00071 0.00414 1.92759 A2 1.91947 -0.00043 -0.00099 -0.00163 -0.00262 1.91686 A3 1.91947 -0.00043 -0.00099 -0.00163 -0.00262 1.91686 A4 1.91843 0.00001 -0.00111 0.00210 0.00098 1.91941 A5 1.91843 0.00001 -0.00111 0.00210 0.00098 1.91941 A6 1.86375 0.00011 0.00065 -0.00172 -0.00108 1.86267 A7 2.17881 -0.00078 -0.00250 -0.00030 -0.00280 2.17601 A8 2.00167 0.00058 0.00262 -0.00032 0.00230 2.00397 A9 2.10271 0.00019 -0.00012 0.00063 0.00050 2.10321 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11770 0.00019 0.00019 0.00202 0.00221 2.11991 D4 -1.02389 0.00019 0.00019 0.00202 0.00221 -1.02168 D5 -2.11770 -0.00019 -0.00019 -0.00202 -0.00221 -2.11991 D6 1.02389 -0.00019 -0.00019 -0.00202 -0.00221 1.02168 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.004638 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-6.951712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004557 0.000000 0.001199 2 6 0 0.010977 0.000000 1.509418 3 8 0 1.013606 0.000000 2.187891 4 1 0 -0.995301 0.000000 1.987428 5 1 0 1.015097 0.000000 -0.390881 6 1 0 -0.547478 -0.881062 -0.365668 7 1 0 -0.547478 0.881062 -0.365668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508299 0.000000 3 O 2.412111 1.210616 0.000000 4 H 2.219611 1.114042 2.018884 0.000000 5 H 1.092439 2.149277 2.578773 3.114169 0.000000 6 H 1.098010 2.145715 3.119923 2.552229 1.794031 7 H 1.098010 2.145715 3.119923 2.552229 1.794031 6 7 6 H 0.000000 7 H 1.762124 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935617 -0.719635 0.000000 2 6 0 0.000000 0.463406 0.000000 3 8 0 1.208143 0.386066 0.000000 4 1 0 -0.503028 1.457414 0.000000 5 1 0 -0.369406 -1.653887 0.000000 6 1 0 -1.589502 -0.677341 0.881062 7 1 0 -1.589502 -0.677341 -0.881062 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8502642 10.0765915 9.0384994 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 69.4763702862 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/701405/Gau-6361.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000624 Ang= 0.07 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=11550512. 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) = -153.830119781 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000180495 -0.000000000 0.000013352 2 6 0.000161898 -0.000000000 -0.000040633 3 8 -0.000082211 0.000000000 0.000011965 4 1 -0.000087536 0.000000000 0.000047951 5 1 -0.000066892 0.000000000 -0.000016109 6 1 -0.000052877 0.000015196 -0.000008263 7 1 -0.000052877 -0.000015196 -0.000008263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180495 RMS 0.000064883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099577 RMS 0.000044249 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.20D-06 DEPred=-6.95D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-03 DXNew= 5.0454D-01 2.6012D-02 Trust test= 1.04D+00 RLast= 8.67D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00562 0.00562 0.06856 0.07188 0.15868 Eigenvalues --- 0.15985 0.16000 0.16553 0.24710 0.30248 Eigenvalues --- 0.31725 0.34103 0.34188 0.35931 0.99585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.62600201D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11899 -0.11899 Iteration 1 RMS(Cart)= 0.00040405 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.92D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85027 0.00002 -0.00015 0.00017 0.00002 2.85029 R2 2.06441 -0.00006 0.00014 -0.00030 -0.00016 2.06426 R3 2.07494 0.00002 -0.00007 0.00012 0.00005 2.07498 R4 2.07494 0.00002 -0.00007 0.00012 0.00005 2.07498 R5 2.28773 -0.00006 -0.00010 0.00002 -0.00008 2.28765 R6 2.10523 0.00010 0.00023 0.00013 0.00036 2.10559 A1 1.92759 0.00008 0.00049 0.00021 0.00071 1.92830 A2 1.91686 -0.00002 -0.00031 0.00009 -0.00022 1.91663 A3 1.91686 -0.00002 -0.00031 0.00009 -0.00022 1.91663 A4 1.91941 -0.00000 0.00012 0.00006 0.00018 1.91960 A5 1.91941 -0.00000 0.00012 0.00006 0.00018 1.91960 A6 1.86267 -0.00004 -0.00013 -0.00054 -0.00067 1.86200 A7 2.17601 0.00008 -0.00033 0.00070 0.00037 2.17638 A8 2.00397 -0.00003 0.00027 -0.00042 -0.00015 2.00382 A9 2.10321 -0.00005 0.00006 -0.00028 -0.00022 2.10299 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11991 0.00004 0.00026 0.00028 0.00054 2.12045 D4 -1.02168 0.00004 0.00026 0.00028 0.00054 -1.02114 D5 -2.11991 -0.00004 -0.00026 -0.00028 -0.00054 -2.12045 D6 1.02168 -0.00004 -0.00026 -0.00028 -0.00054 1.02114 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.312874D-07 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) 1.0924 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.098 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2106 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.114 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 110.4427 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 109.8279 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8279 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9743 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9743 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.7231 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6761 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 114.8188 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.505 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.4621 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.5379 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.4621 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.5379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004557 0.000000 0.001199 2 6 0 0.010977 0.000000 1.509418 3 8 0 1.013606 -0.000000 2.187891 4 1 0 -0.995301 0.000000 1.987428 5 1 0 1.015097 -0.000000 -0.390881 6 1 0 -0.547478 -0.881062 -0.365668 7 1 0 -0.547478 0.881062 -0.365668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508299 0.000000 3 O 2.412111 1.210616 0.000000 4 H 2.219611 1.114042 2.018884 0.000000 5 H 1.092439 2.149277 2.578773 3.114169 0.000000 6 H 1.098010 2.145715 3.119923 2.552229 1.794031 7 H 1.098010 2.145715 3.119923 2.552229 1.794031 6 7 6 H 0.000000 7 H 1.762124 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935617 -0.719635 0.000000 2 6 0 0.000000 0.463406 0.000000 3 8 0 1.208143 0.386066 -0.000000 4 1 0 -0.503028 1.457414 0.000000 5 1 0 -0.369406 -1.653887 0.000000 6 1 0 -1.589502 -0.677341 0.881062 7 1 0 -1.589502 -0.677341 -0.881062 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8502642 10.0765915 9.0384994 ********************************************************************** 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 -10.28174 -10.19820 -1.04635 -0.75384 Alpha occ. eigenvalues -- -0.58138 -0.47715 -0.44501 -0.43365 -0.39893 Alpha occ. eigenvalues -- -0.36442 -0.25523 Alpha virt. eigenvalues -- -0.02186 0.10715 0.13085 0.15220 0.15432 Alpha virt. eigenvalues -- 0.25484 0.27986 0.52508 0.53693 0.58564 Alpha virt. eigenvalues -- 0.59692 0.66745 0.70568 0.74936 0.84407 Alpha virt. eigenvalues -- 0.84621 0.87656 0.92017 0.93351 0.99032 Alpha virt. eigenvalues -- 1.07962 1.24963 1.39915 1.47544 1.53033 Alpha virt. eigenvalues -- 1.69190 1.79934 1.80831 1.84567 2.05805 Alpha virt. eigenvalues -- 2.05997 2.14785 2.29359 2.35529 2.53478 Alpha virt. eigenvalues -- 2.58045 2.84844 2.94053 3.80852 4.06692 Alpha virt. eigenvalues -- 4.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375940 0.301195 -0.078084 -0.122835 0.347333 0.346899 2 C 0.301195 4.571525 0.588067 0.337752 -0.021333 -0.019045 3 O -0.078084 0.588067 7.915918 -0.060386 0.005957 0.001426 4 H -0.122835 0.337752 -0.060386 0.728664 0.006148 0.004361 5 H 0.347333 -0.021333 0.005957 0.006148 0.520965 -0.020600 6 H 0.346899 -0.019045 0.001426 0.004361 -0.020600 0.540061 7 H 0.346899 -0.019045 0.001426 0.004361 -0.020600 -0.026465 7 1 C 0.346899 2 C -0.019045 3 O 0.001426 4 H 0.004361 5 H -0.020600 6 H -0.026465 7 H 0.540061 Mulliken charges: 1 1 C -0.517349 2 C 0.260883 3 O -0.374324 4 H 0.101934 5 H 0.182131 6 H 0.173363 7 H 0.173363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011507 2 C 0.362817 3 O -0.374324 Electronic spatial extent (au): = 167.5873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6223 Y= -0.3081 Z= -0.0000 Tot= 2.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5361 YY= -17.7734 ZZ= -17.5994 XY= -0.7778 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8998 YY= 0.8629 ZZ= 1.0369 XY= -0.7778 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2458 YYY= 0.8353 ZZZ= -0.0000 XYY= 1.0490 XXY= -0.9181 XXZ= -0.0000 XZZ= 0.7216 YZZ= 0.4570 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.6356 YYYY= -68.2136 ZZZZ= -22.0830 XXXY= -23.3430 XXXZ= 0.0000 YYYX= -24.0568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.5710 XXZZ= -20.7075 YYZZ= -15.8869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.8137 N-N= 6.947637028621D+01 E-N=-4.981128505775D+02 KE= 1.524175779896D+02 Symmetry A' KE= 1.467874381324D+02 Symmetry A" KE= 5.630139857221D+00 B after Tr= -0.001662 -0.000000 -0.001164 Rot= 1.000000 0.000000 0.000752 0.000000 Ang= 0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,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=1.50829889 B2=1.21061551 B3=1.11404155 B4=1.09243898 B5=1.09800954 B6=1.09800954 A1=124.67612027 A2=114.81884572 A3=110.44273745 A4=109.82787267 A5=109.82787267 D1=180. D2=0. D3=121.46207745 D4=-121.46207745 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H4O1\BESSELMAN\28-Mar-2022 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O acetaldehyde C s\\0,1\C,-0.0045573978,0.,0.0011994711\C,0.0109774904,0.,1.5094183524\ O,1.0136061541,0.,2.1878913955\H,-0.9953006506,0.,1.9874276381\H,1.015 0974767,0.,-0.3908807131\H,-0.5474783604,-0.8810618342,-0.3656681088\H ,-0.5474783604,0.8810618342,-0.3656681088\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-153.8301198\RMSD=5.215e-09\RMSF=6.488e-05\Dipole=-0.74156 74,0.,-0.7274533\Quadrupole=-0.0827696,0.7709079,-0.6881383,0.,-1.1390 87,0.\PG=CS [SG(C2H2O1),X(H2)]\\@ The archive entry for this job was punched. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 28 09:21:36 2022. 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-13362/701405/Gau-6361.chk" --------------------- C2H4O acetaldehyde Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0045573978,0.,0.0011994711 C,0,0.0109774904,0.,1.5094183524 O,0,1.0136061541,0.,2.1878913955 H,0,-0.9953006506,0.,1.9874276381 H,0,1.0150974767,0.,-0.3908807131 H,0,-0.5474783604,-0.8810618342,-0.3656681088 H,0,-0.5474783604,0.8810618342,-0.3656681088 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) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2106 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.114 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.4427 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8279 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8279 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.9743 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.9743 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.7231 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6761 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.8188 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.505 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 121.4621 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -58.5379 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -121.4621 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 58.5379 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 -0.004557 0.000000 0.001199 2 6 0 0.010977 -0.000000 1.509418 3 8 0 1.013606 0.000000 2.187891 4 1 0 -0.995301 -0.000000 1.987428 5 1 0 1.015097 0.000000 -0.390881 6 1 0 -0.547478 -0.881062 -0.365668 7 1 0 -0.547478 0.881062 -0.365668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508299 0.000000 3 O 2.412111 1.210616 0.000000 4 H 2.219611 1.114042 2.018884 0.000000 5 H 1.092439 2.149277 2.578773 3.114169 0.000000 6 H 1.098010 2.145715 3.119923 2.552229 1.794031 7 H 1.098010 2.145715 3.119923 2.552229 1.794031 6 7 6 H 0.000000 7 H 1.762124 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935617 -0.719635 0.000000 2 6 0 0.000000 0.463406 0.000000 3 8 0 1.208143 0.386066 -0.000000 4 1 0 -0.503028 1.457414 0.000000 5 1 0 -0.369406 -1.653887 -0.000000 6 1 0 -1.589502 -0.677341 0.881062 7 1 0 -1.589502 -0.677341 -0.881062 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8502642 10.0765915 9.0384994 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 69.4763702862 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/701405/Gau-6361.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=11550512. 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) = -153.830119781 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 symmetry-blocked form, NReq=11514909. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.34D-15 4.76D-09 XBig12= 2.56D+01 3.79D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.34D-15 4.76D-09 XBig12= 7.16D+00 7.27D-01. 21 vectors produced by pass 2 Test12= 2.34D-15 4.76D-09 XBig12= 3.47D-02 3.96D-02. 21 vectors produced by pass 3 Test12= 2.34D-15 4.76D-09 XBig12= 7.00D-05 1.86D-03. 21 vectors produced by pass 4 Test12= 2.34D-15 4.76D-09 XBig12= 7.15D-08 5.23D-05. 8 vectors produced by pass 5 Test12= 2.34D-15 4.76D-09 XBig12= 4.45D-11 1.41D-06. 1 vectors produced by pass 6 Test12= 2.34D-15 4.76D-09 XBig12= 2.37D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 114 with 21 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 -10.28174 -10.19820 -1.04635 -0.75384 Alpha occ. eigenvalues -- -0.58138 -0.47715 -0.44501 -0.43365 -0.39893 Alpha occ. eigenvalues -- -0.36442 -0.25523 Alpha virt. eigenvalues -- -0.02186 0.10715 0.13085 0.15220 0.15432 Alpha virt. eigenvalues -- 0.25484 0.27986 0.52508 0.53693 0.58564 Alpha virt. eigenvalues -- 0.59692 0.66745 0.70568 0.74936 0.84407 Alpha virt. eigenvalues -- 0.84621 0.87656 0.92017 0.93351 0.99032 Alpha virt. eigenvalues -- 1.07962 1.24963 1.39915 1.47544 1.53033 Alpha virt. eigenvalues -- 1.69190 1.79934 1.80831 1.84567 2.05805 Alpha virt. eigenvalues -- 2.05997 2.14785 2.29359 2.35529 2.53478 Alpha virt. eigenvalues -- 2.58045 2.84844 2.94053 3.80852 4.06692 Alpha virt. eigenvalues -- 4.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375940 0.301195 -0.078084 -0.122835 0.347333 0.346899 2 C 0.301195 4.571525 0.588067 0.337752 -0.021333 -0.019045 3 O -0.078084 0.588067 7.915918 -0.060386 0.005957 0.001426 4 H -0.122835 0.337752 -0.060386 0.728664 0.006148 0.004361 5 H 0.347333 -0.021333 0.005957 0.006148 0.520965 -0.020600 6 H 0.346899 -0.019045 0.001426 0.004361 -0.020600 0.540061 7 H 0.346899 -0.019045 0.001426 0.004361 -0.020600 -0.026465 7 1 C 0.346899 2 C -0.019045 3 O 0.001426 4 H 0.004361 5 H -0.020600 6 H -0.026465 7 H 0.540061 Mulliken charges: 1 1 C -0.517349 2 C 0.260883 3 O -0.374324 4 H 0.101934 5 H 0.182131 6 H 0.173363 7 H 0.173363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011507 2 C 0.362817 3 O -0.374324 APT charges: 1 1 C -0.106984 2 C 0.753812 3 O -0.595969 4 H -0.102975 5 H 0.012636 6 H 0.019739 7 H 0.019739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054868 2 C 0.650837 3 O -0.595969 Electronic spatial extent (au): = 167.5873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6223 Y= -0.3081 Z= 0.0000 Tot= 2.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5361 YY= -17.7734 ZZ= -17.5994 XY= -0.7778 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8998 YY= 0.8629 ZZ= 1.0369 XY= -0.7778 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2458 YYY= 0.8353 ZZZ= 0.0000 XYY= 1.0490 XXY= -0.9181 XXZ= 0.0000 XZZ= 0.7216 YZZ= 0.4570 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.6355 YYYY= -68.2136 ZZZZ= -22.0830 XXXY= -23.3430 XXXZ= -0.0000 YYYX= -24.0568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.5710 XXZZ= -20.7075 YYZZ= -15.8869 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.8137 N-N= 6.947637028621D+01 E-N=-4.981128511659D+02 KE= 1.524175782091D+02 Symmetry A' KE= 1.467874383002D+02 Symmetry A" KE= 5.630139908946D+00 Exact polarizability: 29.500 0.761 24.515 -0.000 -0.000 17.311 Approx polarizability: 46.826 -0.675 29.865 -0.000 -0.000 23.258 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9032 -4.7599 -0.0009 0.0005 0.0008 4.1419 Low frequencies --- 154.8471 507.1893 779.2509 Diagonal vibrational polarizability: 1.9388656 2.5375869 0.5139060 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 -- 154.8463 507.1893 779.2506 Red. masses -- 1.2398 2.5500 1.1259 Frc consts -- 0.0175 0.3865 0.4028 IR Inten -- 0.2821 12.8872 0.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 -0.06 0.00 -0.00 -0.00 -0.07 2 6 -0.00 0.00 -0.11 0.09 -0.19 -0.00 0.00 0.00 -0.07 3 8 -0.00 -0.00 0.08 0.12 0.19 0.00 0.00 0.00 0.03 4 1 0.00 0.00 -0.32 -0.11 -0.28 -0.00 0.00 0.00 0.63 5 1 0.00 0.00 -0.43 -0.66 -0.37 -0.00 0.00 0.00 0.26 6 1 0.44 -0.19 0.34 -0.16 0.29 -0.02 0.29 0.40 0.14 7 1 -0.44 0.19 0.34 -0.16 0.29 0.02 -0.29 -0.40 0.14 4 5 6 A' A' A" Frequencies -- 893.4848 1137.1727 1144.6663 Red. masses -- 2.1713 2.0754 1.7607 Frc consts -- 1.0213 1.5812 1.3593 IR Inten -- 8.2141 24.6684 1.4860 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.00 0.08 -0.18 0.00 0.00 -0.00 -0.14 2 6 -0.07 -0.14 -0.00 0.02 0.23 -0.00 -0.00 0.00 0.22 3 8 -0.11 -0.03 0.00 -0.02 -0.05 0.00 -0.00 -0.00 -0.05 4 1 -0.32 -0.25 0.00 -0.02 0.23 0.00 -0.00 -0.00 -0.68 5 1 -0.20 -0.13 0.00 -0.60 -0.58 -0.00 -0.00 -0.00 0.29 6 1 0.19 0.55 -0.05 -0.07 0.24 -0.11 0.32 0.27 0.11 7 1 0.19 0.55 0.05 -0.07 0.24 0.11 -0.32 -0.27 0.11 7 8 9 A' A' A' Frequencies -- 1402.8911 1445.7536 1489.8583 Red. masses -- 1.2539 1.2086 1.0542 Frc consts -- 1.4540 1.4884 1.3786 IR Inten -- 18.4175 12.5166 17.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.00 0.05 0.01 0.00 -0.03 0.05 -0.00 2 6 0.00 0.01 0.00 -0.01 -0.08 0.00 0.01 0.00 -0.00 3 8 -0.02 0.01 -0.00 -0.07 0.04 -0.00 -0.03 0.00 0.00 4 1 0.24 0.13 0.00 0.89 0.34 -0.00 0.09 0.04 0.00 5 1 0.42 0.19 0.00 -0.11 -0.09 -0.00 -0.40 -0.19 0.00 6 1 0.27 0.47 0.22 -0.11 -0.03 -0.12 0.47 -0.22 0.36 7 1 0.27 0.47 -0.22 -0.11 -0.03 0.12 0.47 -0.22 -0.36 10 11 12 A" A' A' Frequencies -- 1499.6973 1842.4152 2899.1643 Red. masses -- 1.0475 9.0215 1.0837 Frc consts -- 1.3881 18.0427 5.3666 IR Inten -- 9.3089 156.4670 138.1671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.05 -0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.03 0.67 0.01 -0.00 0.03 -0.08 0.00 3 8 0.00 0.00 0.00 -0.45 0.02 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.08 -0.24 -0.38 -0.00 -0.42 0.90 -0.00 5 1 0.00 0.00 0.73 0.22 0.13 0.00 0.01 -0.01 0.00 6 1 0.10 -0.47 0.05 -0.16 -0.07 -0.08 0.02 -0.01 -0.04 7 1 -0.10 0.47 0.05 -0.16 -0.07 0.08 0.02 -0.01 0.04 13 14 15 A' A" A' Frequencies -- 3043.5278 3100.0802 3163.0948 Red. masses -- 1.0377 1.0992 1.1023 Frc consts -- 5.6632 6.2239 6.4979 IR Inten -- 2.5735 9.2908 10.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.00 0.00 -0.09 0.06 -0.07 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 5 1 0.21 -0.33 0.00 0.00 -0.00 -0.02 -0.48 0.79 -0.00 6 1 -0.38 0.03 0.53 -0.43 0.03 0.56 -0.15 0.00 0.22 7 1 -0.38 0.03 -0.53 0.43 -0.03 0.56 -0.15 0.00 -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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 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 -- 31.745520 179.102348 199.672659 X 0.875724 -0.482812 0.000000 Y 0.482812 0.875724 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72838 0.48360 0.43378 Rotational constants (GHZ): 56.85026 10.07659 9.03850 Zero-point vibrational energy 146561.0 (Joules/Mol) 35.02893 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.79 729.73 1121.17 1285.53 1636.14 (Kelvin) 1646.92 2018.45 2080.12 2143.57 2157.73 2650.82 4171.25 4378.96 4460.32 4550.99 Zero-point correction= 0.055822 (Hartree/Particle) Thermal correction to Energy= 0.059716 Thermal correction to Enthalpy= 0.060660 Thermal correction to Gibbs Free Energy= 0.030862 Sum of electronic and zero-point Energies= -153.774298 Sum of electronic and thermal Energies= -153.770404 Sum of electronic and thermal Enthalpies= -153.769460 Sum of electronic and thermal Free Energies= -153.799257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.472 11.151 62.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.656 Vibrational 35.695 5.190 3.785 Vibration 1 0.620 1.897 2.612 Vibration 2 0.862 1.234 0.640 Q Log10(Q) Ln(Q) Total Bot 0.637243D-14 -14.195695 -32.686796 Total V=0 0.302475D+12 11.480690 26.435265 Vib (Bot) 0.460137D-25 -25.337113 -58.340858 Vib (Bot) 1 0.130763D+01 0.116483 0.268213 Vib (Bot) 2 0.321973D+00 -0.492181 -1.133288 Vib (V=0) 0.218410D+01 0.339272 0.781203 Vib (V=0) 1 0.189996D+01 0.278744 0.641832 Vib (V=0) 2 0.109470D+01 0.039295 0.090479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.120614D+05 4.081397 9.397763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180494 -0.000000000 0.000013343 2 6 0.000161866 -0.000000000 -0.000040639 3 8 -0.000082188 0.000000000 0.000011979 4 1 -0.000087531 0.000000000 0.000047948 5 1 -0.000066889 -0.000000000 -0.000016110 6 1 -0.000052876 0.000015198 -0.000008261 7 1 -0.000052876 -0.000015198 -0.000008261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180494 RMS 0.000064878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099571 RMS 0.000044246 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 0.04491 0.05593 0.05744 0.11225 Eigenvalues --- 0.12537 0.13428 0.16170 0.22629 0.28838 Eigenvalues --- 0.30137 0.33508 0.34148 0.35244 0.88993 Angle between quadratic step and forces= 37.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057159 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85027 0.00002 0.00000 -0.00003 -0.00003 2.85024 R2 2.06441 -0.00006 0.00000 -0.00020 -0.00020 2.06421 R3 2.07494 0.00002 0.00000 0.00009 0.00009 2.07502 R4 2.07494 0.00002 0.00000 0.00009 0.00009 2.07502 R5 2.28773 -0.00006 0.00000 -0.00011 -0.00011 2.28762 R6 2.10523 0.00010 0.00000 0.00038 0.00038 2.10561 A1 1.92759 0.00008 0.00000 0.00096 0.00096 1.92855 A2 1.91686 -0.00002 0.00000 -0.00032 -0.00032 1.91654 A3 1.91686 -0.00002 0.00000 -0.00032 -0.00032 1.91654 A4 1.91941 -0.00000 0.00000 0.00021 0.00021 1.91962 A5 1.91941 -0.00000 0.00000 0.00021 0.00021 1.91962 A6 1.86267 -0.00004 0.00000 -0.00080 -0.00080 1.86187 A7 2.17601 0.00008 0.00000 0.00055 0.00055 2.17656 A8 2.00397 -0.00003 0.00000 -0.00042 -0.00042 2.00355 A9 2.10321 -0.00005 0.00000 -0.00013 -0.00013 2.10308 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11991 0.00004 0.00000 0.00067 0.00067 2.12059 D4 -1.02168 0.00004 0.00000 0.00067 0.00067 -1.02101 D5 -2.11991 -0.00004 0.00000 -0.00067 -0.00067 -2.12059 D6 1.02168 -0.00004 0.00000 -0.00067 -0.00067 1.02101 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.677008D-07 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) 1.0924 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.098 -DE/DX = 0.0 ! ! R4 R(1,7) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2106 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.114 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 110.4427 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 109.8279 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8279 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9743 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9743 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.7231 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6761 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 114.8188 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.505 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.4621 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.5379 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.4621 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.5379 -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 0.103880D+01 0.264037D+01 0.880733D+01 x -0.741568D+00 -0.188488D+01 -0.628727D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.727453D+00 -0.184900D+01 -0.616761D+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 0.237752D+02 0.352312D+01 0.392000D+01 aniso 0.106960D+02 0.158498D+01 0.176353D+01 xx 0.268949D+02 0.398541D+01 0.443437D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.173105D+02 0.256516D+01 0.285412D+01 zx 0.260351D+01 0.385800D+00 0.429260D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.271202D+02 0.401880D+01 0.447152D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00764908 -0.00000000 0.00456069 6 -2.02170015 0.00000000 -2.01228033 8 -1.61015285 0.00000000 -4.26269038 1 -3.99818824 0.00000000 -1.28736476 1 1.87062136 -0.00000000 -0.85211358 1 -0.23120769 1.66496557 1.22245890 1 -0.23120769 -1.66496557 1.22245890 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103880D+01 0.264037D+01 0.880733D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103880D+01 0.264037D+01 0.880733D+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 0.237752D+02 0.352312D+01 0.392000D+01 aniso 0.106960D+02 0.158498D+01 0.176353D+01 xx 0.244067D+02 0.361670D+01 0.402412D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.173105D+02 0.256516D+01 0.285412D+01 zx 0.162659D+00 0.241035D-01 0.268188D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.296084D+02 0.438751D+01 0.488177D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H4O1\BESSELMAN\28-Mar-2022 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O acetaldehyde Cs\\0,1\C,-0.0045573978,0.,0.0011994711\C,0.010 9774904,0.,1.5094183524\O,1.0136061541,0.,2.1878913955\H,-0.9953006506 ,0.,1.9874276381\H,1.0150974767,0.,-0.3908807131\H,-0.5474783604,-0.88 10618342,-0.3656681088\H,-0.5474783604,0.8810618342,-0.3656681088\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-153.8301198\RMSD=9.978e-10\RMSF=6 .488e-05\ZeroPoint=0.0558222\Thermal=0.0597156\ETot=-153.7704042\HTot= -153.76946\GTot=-153.7992574\Dipole=-0.7415676,0.,-0.7274533\DipoleDer iv=0.0081681,0.,-0.0150282,0.,0.076932,0.,-0.0603609,0.,-0.406051,0.97 70564,0.,0.0566428,0.,0.1490802,0.,0.1754008,0.,1.1352996,-0.7705571,0 .,-0.2610423,0.,-0.2985203,0.,-0.2316032,0.,-0.7188288,-0.2387776,0.,0 .1444564,0.,0.0419375,0.,0.1147148,0.,-0.1120848,-0.0626397,0.,0.07034 04,0.,0.076082,0.,0.0254695,0.,0.0244672,0.043375,-0.085994,0.0023155, -0.0752689,-0.0227557,-0.0513462,-0.0118105,-0.0154284,0.0385989,0.043 375,0.085994,0.0023155,0.0752689,-0.0227557,0.0513462,-0.0118105,0.015 4284,0.0385989\Polar=26.8948788,0.,17.3105368,2.6035075,0.,27.1201897\ Quadrupole=-0.0827696,0.7709077,-0.6881381,0.,-1.139087,0.\PG=CS [SG(C 2H2O1),X(H2)]\NImag=0\\0.60779341,0.,0.52322928,-0.01594055,0.,0.47388 316,-0.09622433,0.,0.02747454,0.88908030,0.,-0.08780367,0.,0.,0.210374 11,0.02683716,0.,-0.19657508,0.19675621,0.,0.66391196,-0.00010942,0.,- 0.02784045,-0.58360870,0.,-0.31477490,0.63024340,0.,0.02562016,0.,0.,- 0.06340605,0.,0.,0.02120054,-0.04914384,0.,-0.03205650,-0.30979157,0., -0.31797827,0.36979926,0.,0.33421736,0.00219169,0.,-0.00011055,-0.2036 4204,0.,0.09706331,-0.05204244,0.,-0.00809355,0.25291104,0.,0.01725971 ,0.,0.,-0.06231776,0.,0.,0.02035609,0.,0.,0.02212374,0.02907931,0.,-0. 01020236,0.08979106,0.,-0.12233248,-0.02586974,0.,0.02182055,-0.091454 96,0.,0.11586869,-0.29169547,0.,0.09218401,-0.00018439,0.,-0.00057420, 0.00228377,0.,-0.00021201,0.00083594,0.,-0.00040206,0.31195152,0.,-0.0 5088355,0.,0.,-0.00105996,0.,0.,-0.00146537,0.,0.,0.00245908,0.,0.,0.0 4758154,0.08843861,0.,-0.08328759,0.03926232,0.,-0.01223465,-0.0035023 5,0.,0.00601721,-0.00081887,0.,-0.00671161,-0.10048282,0.,0.08794456,- 0.11097794,-0.10663229,-0.03788350,-0.00271042,0.00161132,-0.00265379, 0.00161669,-0.00008729,-0.00127915,-0.00012709,-0.00013373,-0.00057181 ,-0.01159568,-0.02423436,-0.01144845,0.11577777,-0.10594536,-0.2137109 7,-0.07149352,0.00102468,0.00210666,0.00167511,0.00092165,-0.00115269, 0.00060780,0.00032510,0.00005957,-0.00081312,0.00144644,0.00168413,0.0 0173139,0.11585192,0.23303177,-0.03963535,-0.07640248,-0.07588081,-0.0 2174628,-0.03048397,-0.00739574,0.00109409,0.00420893,-0.00601017,0.00 170731,0.00369790,0.00077860,0.00474354,0.01124279,0.00413605,0.047360 70,0.07801458,0.07965544,-0.11097794,0.10663229,-0.03788350,-0.0027104 2,-0.00161132,-0.00265379,0.00161669,0.00008729,-0.00127915,-0.0001270 9,0.00013373,-0.00057181,-0.01159568,0.02423436,-0.01144845,0.00801667 ,-0.01362443,0.00647599,0.11577777,0.10594536,-0.21371097,0.07149352,- 0.00102468,0.00210666,-0.00167511,-0.00092165,-0.00115269,-0.00060780, -0.00032510,0.00005957,0.00081312,-0.00144644,0.00168413,-0.00173139,0 .01362443,-0.02201848,0.00972225,-0.11585192,0.23303177,-0.03963535,0. 07640248,-0.07588081,-0.02174628,0.03048397,-0.00739574,0.00109409,-0. 00420893,-0.00601017,0.00170731,-0.00369790,0.00077860,0.00474354,-0.0 1124279,0.00413605,0.00647599,-0.00972225,0.00471663,0.04736070,-0.078 01458,0.07965544\\-0.00018049,0.,-0.00001334,-0.00016187,0.,0.00004064 ,0.00008219,0.,-0.00001198,0.00008753,0.,-0.00004795,0.00006689,0.,0.0 0001611,0.00005288,-0.00001520,0.00000826,0.00005288,0.00001520,0.0000 0826\\\@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 28 09:21:43 2022.