Entering Link 1 = C:\G03W\l1.exe PID= 2104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 16-Jun-2004 ********************************************** %chk=acrolein.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Acrolein -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 Variables: B1 2.4276 B2 1.35513 B3 1.25839 B4 1.07 B5 1.07 B6 1.07005 B7 1.07 A1 146.67463 A2 33.32259 A3 93.32181 A4 119.99543 A5 120.00422 A6 120.00356 D1 0. D2 180. D3 180. D4 180. D5 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2584 estimate D2E/DX2 ! ! R2 R(2,3) 1.3551 estimate D2E/DX2 ! ! R3 R(2,4) 1.54 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,8) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(3,2,4) 120.0014 estimate D2E/DX2 ! ! A2 A(3,2,5) 120.0036 estimate D2E/DX2 ! ! A3 A(4,2,5) 119.995 estimate D2E/DX2 ! ! A4 A(2,3,7) 120.0042 estimate D2E/DX2 ! ! A5 A(2,3,8) 120.0036 estimate D2E/DX2 ! ! A6 A(7,3,8) 119.9922 estimate D2E/DX2 ! ! A7 A(1,4,2) 120.0042 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.9954 estimate D2E/DX2 ! ! A9 A(2,4,6) 120.0004 estimate D2E/DX2 ! ! D1 D(4,2,3,7) 180.0 estimate D2E/DX2 ! ! D2 D(4,2,3,8) 0.0 estimate D2E/DX2 ! ! D3 D(5,2,3,7) 0.0 estimate D2E/DX2 ! ! D4 D(5,2,3,8) 180.0 estimate D2E/DX2 ! ! D5 D(3,2,4,1) 180.0 estimate D2E/DX2 ! ! D6 D(3,2,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,4,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.427600 3 6 0 0.744500 0.000000 3.559900 4 6 0 0.691300 0.000000 1.051500 5 1 0 -1.068200 0.000000 2.489600 6 1 0 1.759500 0.000000 0.989400 7 1 0 0.264200 0.000000 4.516100 8 1 0 1.812700 0.000000 3.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.427600 0.000000 3 C 3.636917 1.355132 0.000000 4 C 1.258391 1.539983 2.508964 0.000000 5 H 2.709088 1.069998 2.105095 2.272437 0.000000 6 H 2.018602 2.272501 2.763638 1.070004 3.201013 7 H 4.523821 2.105145 1.070050 3.490826 2.425282 8 H 3.939694 2.105095 1.069998 2.691173 3.052254 6 7 8 6 H 0.000000 7 H 3.830605 0.000000 8 H 2.509064 1.853263 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.242755 -1.344192 0.000000 2 6 0 0.000000 0.741186 0.000000 3 6 0 1.219202 1.332734 0.000000 4 6 0 -0.110617 -0.794819 0.000000 5 1 0 -0.885875 1.341286 0.000000 6 1 0 0.775207 -1.395005 0.000000 7 1 0 1.296116 2.400016 0.000000 8 1 0 2.105077 0.732634 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.9937214 4.4659064 4.0626619 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 100.9419412691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.748942937 A.U. after 13 cycles Convg = 0.8382D-08 -V/T = 2.0037 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56575 -11.34655 -11.26617 -11.26214 -1.35903 Alpha occ. eigenvalues -- -1.07253 -0.87861 -0.79364 -0.66664 -0.65508 Alpha occ. eigenvalues -- -0.59056 -0.56111 -0.51678 -0.42951 -0.38786 Alpha virt. eigenvalues -- 0.08907 0.22300 0.24666 0.26016 0.29861 Alpha virt. eigenvalues -- 0.33265 0.41820 0.47281 0.50385 0.71280 Alpha virt. eigenvalues -- 0.73441 0.75066 0.81029 0.81218 0.87852 Alpha virt. eigenvalues -- 0.89554 0.90060 1.06305 1.10160 1.12182 Alpha virt. eigenvalues -- 1.13640 1.15851 1.19492 1.28977 1.29046 Alpha virt. eigenvalues -- 1.30983 1.39294 1.52560 1.59628 1.70911 Alpha virt. eigenvalues -- 1.76807 1.80812 1.93350 2.00581 2.09199 Alpha virt. eigenvalues -- 2.13580 2.22252 2.29845 2.35392 2.41927 Alpha virt. eigenvalues -- 2.47697 2.61112 2.69558 2.69963 2.86477 Alpha virt. eigenvalues -- 2.93288 3.13969 3.24726 3.31569 4.20473 Alpha virt. eigenvalues -- 4.44435 4.55513 4.78013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.120667 -0.060634 0.002892 0.499052 0.000476 -0.039101 2 C -0.060634 5.152879 0.540151 0.370218 0.391700 -0.080383 3 C 0.002892 0.540151 5.097599 -0.038974 -0.035028 0.011765 4 C 0.499052 0.370218 -0.038974 4.496168 -0.019370 0.385925 5 H 0.000476 0.391700 -0.035028 -0.019370 0.432687 0.001598 6 H -0.039101 -0.080383 0.011765 0.385925 0.001598 0.532520 7 H -0.000045 -0.031154 0.389970 0.001732 -0.001745 -0.000122 8 H 0.000039 -0.045440 0.396429 -0.001940 0.002477 0.002576 7 8 1 O -0.000045 0.000039 2 C -0.031154 -0.045440 3 C 0.389970 0.396429 4 C 0.001732 -0.001940 5 H -0.001745 0.002477 6 H -0.000122 0.002576 7 H 0.453937 -0.020950 8 H -0.020950 0.469318 Mulliken atomic charges: 1 1 O -0.523346 2 C -0.237337 3 C -0.364804 4 C 0.307189 5 H 0.227206 6 H 0.185222 7 H 0.208377 8 H 0.197492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.523346 2 C -0.010131 3 C 0.041066 4 C 0.492411 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 308.6603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1248 Y= 2.1120 Z= 0.0000 Tot= 3.7716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8874 YY= -23.7793 ZZ= -25.0559 XY= -3.7740 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3132 YY= 0.7949 ZZ= -0.4817 XY= -3.7740 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2216 YYY= 6.2197 ZZZ= 0.0000 XYY= 6.3526 XXY= 5.0367 XXZ= 0.0000 XZZ= -2.5242 YZZ= -3.7449 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.9405 YYYY= -204.7873 ZZZZ= -24.2266 XXXY= -64.3062 XXXZ= 0.0000 YYYX= -62.9320 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.3836 XXZZ= -30.3732 YYZZ= -41.9827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.9685 N-N= 1.009419412691D+02 E-N=-6.487304919035D+02 KE= 1.900526105843D+02 Symmetry A' KE= 1.846232023652D+02 Symmetry A" KE= 5.429408219091D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.063738261 0.000000000 0.088031344 2 6 0.053167555 0.000000000 0.008685458 3 6 -0.027583547 0.000000000 -0.043118173 4 6 -0.105715488 0.000000000 -0.058753505 5 1 -0.002827068 0.000000000 -0.008620288 6 1 0.011579500 0.000000000 0.004149996 7 1 0.003064715 0.000000000 0.004687847 8 1 0.004576073 0.000000000 0.004937320 ------------------------------------------------------------------- Cartesian Forces: Max 0.105715488 RMS 0.036669908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108572945 RMS 0.025683090 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.01460 0.02682 0.02682 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.28520 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.53944 0.802121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56999961D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05979388 RMS(Int)= 0.00079411 Iteration 2 RMS(Cart)= 0.00099560 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37801 -0.10857 0.00000 -0.13116 -0.13116 2.24686 R2 2.56083 -0.03894 0.00000 -0.06891 -0.06891 2.49192 R3 2.91015 -0.04352 0.00000 -0.13997 -0.13997 2.77018 R4 2.02200 0.00232 0.00000 0.00584 0.00584 2.02784 R5 2.02210 0.00281 0.00000 0.00707 0.00707 2.02917 R6 2.02200 0.00428 0.00000 0.01076 0.01076 2.03276 R7 2.02201 0.01132 0.00000 0.02844 0.02844 2.05045 A1 2.09442 0.00342 0.00000 0.01391 0.01391 2.10833 A2 2.09446 0.00716 0.00000 0.04079 0.04079 2.13525 A3 2.09431 -0.01058 0.00000 -0.05470 -0.05470 2.03961 A4 2.09447 0.00303 0.00000 0.01630 0.01630 2.11077 A5 2.09446 0.00374 0.00000 0.02013 0.02013 2.11458 A6 2.09426 -0.00677 0.00000 -0.03643 -0.03643 2.05783 A7 2.09447 0.01101 0.00000 0.04482 0.04482 2.13929 A8 2.09432 -0.00064 0.00000 0.00381 0.00381 2.09812 A9 2.09440 -0.01037 0.00000 -0.04862 -0.04862 2.04578 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108573 0.000450 NO RMS Force 0.025683 0.000300 NO Maximum Displacement 0.151215 0.001800 NO RMS Displacement 0.060417 0.001200 NO Predicted change in Energy=-1.354112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.020222 0.000000 0.080020 2 6 0 0.014608 0.000000 2.412238 3 6 0 0.744731 0.000000 3.510330 4 6 0 0.647584 0.000000 1.090023 5 1 0 -1.058210 0.000000 2.436198 6 1 0 1.732196 0.000000 1.059104 7 1 0 0.283439 0.000000 4.479988 8 1 0 1.819429 0.000000 3.464099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.332225 0.000000 3 C 3.505987 1.318668 0.000000 4 C 1.188987 1.465916 2.422256 0.000000 5 H 2.591253 1.073086 2.098656 2.172998 0.000000 6 H 1.972172 2.186568 2.642650 1.085054 3.111713 7 H 4.407835 2.085153 1.073791 3.409467 2.444811 8 H 3.832641 2.088968 1.075691 2.647538 3.055714 6 7 8 6 H 0.000000 7 H 3.715017 0.000000 8 H 2.406576 1.841547 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.196290 -1.293831 0.000000 2 6 0 0.000000 0.708209 0.000000 3 6 0 1.191374 1.273464 0.000000 4 6 0 -0.138368 -0.751162 0.000000 5 1 0 -0.907267 1.281254 0.000000 6 1 0 0.775425 -1.336246 0.000000 7 1 0 1.295339 2.342210 0.000000 8 1 0 2.088782 0.680361 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.4350801 4.7958634 4.3637782 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4550211079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.761971923 A.U. after 11 cycles Convg = 0.9872D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001285399 0.000000000 -0.006612727 2 6 0.002542718 0.000000000 0.005631104 3 6 -0.002309291 0.000000000 0.002066639 4 6 -0.007095978 0.000000000 -0.007060151 5 1 -0.001484603 0.000000000 -0.000922543 6 1 0.006389620 0.000000000 0.002976398 7 1 0.002674064 0.000000000 0.001882514 8 1 0.000568868 0.000000000 0.002038766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095978 RMS 0.003299454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008787892 RMS 0.003536637 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.62D-01 RLast= 2.32D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01526 0.02682 0.02682 Eigenvalues --- 0.15442 0.16000 0.16000 0.16088 0.21329 Eigenvalues --- 0.22007 0.31428 0.36718 0.37225 0.37230 Eigenvalues --- 0.37249 0.55494 0.846881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.34518020D-04. Quartic linear search produced a step of -0.04152. Iteration 1 RMS(Cart)= 0.01689758 RMS(Int)= 0.00015593 Iteration 2 RMS(Cart)= 0.00019005 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24686 0.00630 0.00545 -0.00309 0.00235 2.24921 R2 2.49192 0.00550 0.00286 0.00399 0.00685 2.49877 R3 2.77018 0.00879 0.00581 0.01659 0.02240 2.79258 R4 2.02784 0.00146 -0.00024 0.00427 0.00403 2.03187 R5 2.02917 0.00055 -0.00029 0.00204 0.00174 2.03091 R6 2.03276 0.00048 -0.00045 0.00218 0.00173 2.03449 R7 2.05045 0.00630 -0.00118 0.01868 0.01750 2.06795 A1 2.10833 0.00329 -0.00058 0.01564 0.01506 2.12339 A2 2.13525 -0.00068 -0.00169 0.00296 0.00127 2.13651 A3 2.03961 -0.00262 0.00227 -0.01860 -0.01633 2.02328 A4 2.11077 0.00296 -0.00068 0.01936 0.01868 2.12946 A5 2.11458 0.00061 -0.00084 0.00576 0.00493 2.11951 A6 2.05783 -0.00358 0.00151 -0.02512 -0.02361 2.03422 A7 2.13929 0.00575 -0.00186 0.02927 0.02741 2.16670 A8 2.09812 0.00036 -0.00016 0.00739 0.00723 2.10535 A9 2.04578 -0.00611 0.00202 -0.03666 -0.03464 2.01113 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008788 0.000450 NO RMS Force 0.003537 0.000300 NO Maximum Displacement 0.050994 0.001800 NO RMS Displacement 0.016891 0.001200 NO Predicted change in Energy=-4.850069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023048 0.000000 0.053035 2 6 0 0.014446 0.000000 2.414127 3 6 0 0.743711 0.000000 3.517136 4 6 0 0.635880 0.000000 1.073373 5 1 0 -1.060589 0.000000 2.433978 6 1 0 1.730172 0.000000 1.066461 7 1 0 0.297691 0.000000 4.494927 8 1 0 1.819642 0.000000 3.478963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361108 0.000000 3 C 3.538269 1.322292 0.000000 4 C 1.190233 1.477769 2.446141 0.000000 5 H 2.615943 1.075218 2.104454 2.174684 0.000000 6 H 1.985272 2.181724 2.641763 1.094313 3.107804 7 H 4.450375 2.099990 1.074713 3.438227 2.468286 8 H 3.868428 2.095855 1.076608 2.681073 3.063939 6 7 8 6 H 0.000000 7 H 3.715693 0.000000 8 H 2.414160 1.829895 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.191453 -1.322743 0.000000 2 6 0 0.000000 0.715705 0.000000 3 6 0 1.188323 1.295657 0.000000 4 6 0 -0.145413 -0.754893 0.000000 5 1 0 -0.916063 1.278663 0.000000 6 1 0 0.793810 -1.316482 0.000000 7 1 0 1.300558 2.364494 0.000000 8 1 0 2.095855 0.716458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.0256675 4.7002857 4.2890750 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.8866328359 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762401594 A.U. after 11 cycles Convg = 0.6508D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000584998 0.000000000 0.001540301 2 6 -0.000927149 0.000000000 0.000654802 3 6 -0.000917546 0.000000000 -0.002096561 4 6 0.001911555 0.000000000 -0.001056471 5 1 -0.000357918 0.000000000 0.000704628 6 1 0.000476018 0.000000000 0.000252755 7 1 0.000207065 0.000000000 -0.000189927 8 1 0.000192973 0.000000000 0.000190473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096561 RMS 0.000792630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002033835 RMS 0.000795741 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.86D-01 RLast= 6.57D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01537 0.02682 0.02682 Eigenvalues --- 0.14090 0.16000 0.16021 0.16225 0.21892 Eigenvalues --- 0.24790 0.31440 0.35453 0.37228 0.37237 Eigenvalues --- 0.37286 0.57742 0.868651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51382472D-05. Quartic linear search produced a step of -0.10127. Iteration 1 RMS(Cart)= 0.00409937 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24921 -0.00102 -0.00024 -0.00053 -0.00077 2.24845 R2 2.49877 -0.00203 -0.00069 -0.00226 -0.00296 2.49581 R3 2.79258 0.00009 -0.00227 0.00382 0.00155 2.79413 R4 2.03187 0.00037 -0.00041 0.00143 0.00103 2.03289 R5 2.03091 -0.00026 -0.00018 -0.00040 -0.00058 2.03034 R6 2.03449 0.00019 -0.00018 0.00066 0.00048 2.03498 R7 2.06795 0.00047 -0.00177 0.00348 0.00171 2.06966 A1 2.12339 -0.00156 -0.00153 -0.00433 -0.00586 2.11753 A2 2.13651 0.00007 -0.00013 -0.00081 -0.00094 2.13557 A3 2.02328 0.00149 0.00165 0.00514 0.00680 2.03008 A4 2.12946 0.00001 -0.00189 0.00257 0.00068 2.13014 A5 2.11951 0.00019 -0.00050 0.00167 0.00117 2.12068 A6 2.03422 -0.00021 0.00239 -0.00424 -0.00185 2.03237 A7 2.16670 -0.00176 -0.00278 -0.00358 -0.00635 2.16035 A8 2.10535 0.00115 -0.00073 0.00603 0.00529 2.11065 A9 2.01113 0.00062 0.00351 -0.00245 0.00106 2.01219 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.008503 0.001800 NO RMS Displacement 0.004103 0.001200 NO Predicted change in Energy=-2.300547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023116 0.000000 0.056066 2 6 0 0.011758 0.000000 2.413617 3 6 0 0.742560 0.000000 3.513731 4 6 0 0.638467 0.000000 1.074413 5 1 0 -1.063752 0.000000 2.436832 6 1 0 1.733678 0.000000 1.070363 7 1 0 0.299466 0.000000 4.492516 8 1 0 1.818707 0.000000 3.474463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357579 0.000000 3 C 3.531721 1.320728 0.000000 4 C 1.189827 1.478591 2.441538 0.000000 5 H 2.617122 1.075761 2.102968 2.180306 0.000000 6 H 1.988673 2.183882 2.636734 1.095219 3.113335 7 H 4.445049 2.098712 1.074407 3.434872 2.466617 8 H 3.861293 2.095342 1.076863 2.674548 3.063535 6 7 8 6 H 0.000000 7 H 3.710539 0.000000 8 H 2.405604 1.828804 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.194450 -1.316261 0.000000 2 6 0 0.000000 0.716340 0.000000 3 6 0 1.190202 1.288828 0.000000 4 6 0 -0.145268 -0.755098 0.000000 5 1 0 -0.912764 1.285658 0.000000 6 1 0 0.794222 -1.318003 0.000000 7 1 0 1.309225 2.356622 0.000000 8 1 0 2.095313 0.705383 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7256293 4.7170797 4.3007303 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.9471866464 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762423609 A.U. after 10 cycles Convg = 0.6253D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000266401 0.000000000 0.000084333 2 6 -0.000415204 0.000000000 -0.000435206 3 6 0.000188998 0.000000000 0.000121628 4 6 -0.000032638 0.000000000 0.000086759 5 1 0.000193952 0.000000000 0.000038524 6 1 -0.000279279 0.000000000 -0.000054625 7 1 0.000064419 0.000000000 0.000094767 8 1 0.000013352 0.000000000 0.000063821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435206 RMS 0.000162846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000381021 RMS 0.000143063 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.57D-01 RLast= 1.31D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01532 0.02682 0.02682 Eigenvalues --- 0.13758 0.15735 0.16020 0.16209 0.21168 Eigenvalues --- 0.25133 0.31790 0.36672 0.37222 0.37252 Eigenvalues --- 0.37988 0.61292 0.860941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27628451D-06. Quartic linear search produced a step of -0.04385. Iteration 1 RMS(Cart)= 0.00090371 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24845 -0.00021 0.00003 -0.00030 -0.00027 2.24818 R2 2.49581 0.00038 0.00013 0.00045 0.00058 2.49640 R3 2.79413 -0.00012 -0.00007 -0.00027 -0.00034 2.79379 R4 2.03289 -0.00019 -0.00004 -0.00041 -0.00046 2.03243 R5 2.03034 0.00006 0.00003 0.00011 0.00013 2.03047 R6 2.03498 0.00001 -0.00002 0.00007 0.00004 2.03502 R7 2.06966 -0.00028 -0.00008 -0.00058 -0.00065 2.06901 A1 2.11753 -0.00019 0.00026 -0.00125 -0.00099 2.11655 A2 2.13557 0.00005 0.00004 0.00007 0.00011 2.13568 A3 2.03008 0.00014 -0.00030 0.00118 0.00088 2.03096 A4 2.13014 0.00009 -0.00003 0.00059 0.00056 2.13070 A5 2.12068 0.00002 -0.00005 0.00021 0.00016 2.12085 A6 2.03237 -0.00011 0.00008 -0.00080 -0.00072 2.03164 A7 2.16035 0.00024 0.00028 0.00055 0.00083 2.16118 A8 2.11065 -0.00018 -0.00023 -0.00045 -0.00068 2.10997 A9 2.01219 -0.00006 -0.00005 -0.00011 -0.00015 2.01204 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.002258 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-6.844950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024311 0.000000 0.055638 2 6 0 0.010978 0.000000 2.413412 3 6 0 0.742512 0.000000 3.513411 4 6 0 0.638253 0.000000 1.074671 5 1 0 -1.064280 0.000000 2.437053 6 1 0 1.733122 0.000000 1.071313 7 1 0 0.300435 0.000000 4.492733 8 1 0 1.818669 0.000000 3.473769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357812 0.000000 3 C 3.531573 1.321037 0.000000 4 C 1.189686 1.478411 2.440967 0.000000 5 H 2.618429 1.075518 2.103103 2.180528 0.000000 6 H 1.987871 2.183348 2.635365 1.094874 3.112989 7 H 4.445679 2.099372 1.074478 3.434715 2.467441 8 H 3.860485 2.095734 1.076886 2.673771 3.063686 6 7 8 6 H 0.000000 7 H 3.709273 0.000000 8 H 2.403979 1.828475 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.195112 -1.315742 0.000000 2 6 0 0.000000 0.716741 0.000000 3 6 0 1.191403 1.287439 0.000000 4 6 0 -0.146170 -0.754427 0.000000 5 1 0 -0.911700 1.287304 0.000000 6 1 0 0.792758 -1.317600 0.000000 7 1 0 1.312755 2.355043 0.000000 8 1 0 2.095687 0.702669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7245414 4.7174844 4.3010582 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.9509881927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762424385 A.U. after 9 cycles Convg = 0.4254D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000027846 0.000000000 -0.000122684 2 6 -0.000002704 0.000000000 -0.000006042 3 6 -0.000010957 0.000000000 -0.000047320 4 6 0.000046978 0.000000000 0.000118579 5 1 0.000021830 0.000000000 0.000025324 6 1 -0.000029630 0.000000000 0.000015218 7 1 0.000010123 0.000000000 0.000015755 8 1 -0.000007793 0.000000000 0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122684 RMS 0.000039337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119456 RMS 0.000035917 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.13D+00 RLast= 2.23D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01532 0.02682 0.02682 Eigenvalues --- 0.12274 0.15095 0.16050 0.16545 0.19063 Eigenvalues --- 0.25000 0.31428 0.35843 0.37228 0.37287 Eigenvalues --- 0.37340 0.64974 0.925661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.17500946D-08. Quartic linear search produced a step of 0.15354. Iteration 1 RMS(Cart)= 0.00045533 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24818 0.00012 -0.00004 0.00018 0.00014 2.24832 R2 2.49640 -0.00003 0.00009 -0.00015 -0.00006 2.49634 R3 2.79379 -0.00001 -0.00005 -0.00003 -0.00009 2.79371 R4 2.03243 -0.00002 -0.00007 -0.00002 -0.00009 2.03235 R5 2.03047 0.00001 0.00002 0.00002 0.00004 2.03051 R6 2.03502 -0.00001 0.00001 -0.00002 -0.00002 2.03500 R7 2.06901 -0.00003 -0.00010 -0.00002 -0.00012 2.06889 A1 2.11655 -0.00005 -0.00015 -0.00025 -0.00040 2.11614 A2 2.13568 0.00000 0.00002 -0.00006 -0.00004 2.13564 A3 2.03096 0.00005 0.00014 0.00031 0.00044 2.03140 A4 2.13070 0.00002 0.00009 0.00011 0.00020 2.13090 A5 2.12085 -0.00001 0.00003 -0.00007 -0.00004 2.12080 A6 2.03164 -0.00001 -0.00011 -0.00004 -0.00016 2.03149 A7 2.16118 0.00007 0.00013 0.00025 0.00038 2.16156 A8 2.10997 -0.00002 -0.00010 0.00003 -0.00007 2.10990 A9 2.01204 -0.00005 -0.00002 -0.00028 -0.00031 2.01173 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.987604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1897 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.321 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4784 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0769 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0949 -DE/DX = 0.0 ! ! A1 A(3,2,4) 121.2692 -DE/DX = -0.0001 ! ! A2 A(3,2,5) 122.3656 -DE/DX = 0.0 ! ! A3 A(4,2,5) 116.3652 -DE/DX = 0.0001 ! ! A4 A(2,3,7) 122.0799 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.5155 -DE/DX = 0.0 ! ! A6 A(7,3,8) 116.4045 -DE/DX = 0.0 ! ! A7 A(1,4,2) 123.8264 -DE/DX = 0.0001 ! ! A8 A(1,4,6) 120.8922 -DE/DX = 0.0 ! ! A9 A(2,4,6) 115.2814 -DE/DX = -0.0001 ! ! D1 D(4,2,3,7) 180.0 -DE/DX = 0.0 ! ! D2 D(4,2,3,8) 0.0 -DE/DX = 0.0 ! ! D3 D(5,2,3,7) 0.0 -DE/DX = 0.0 ! ! D4 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! ! D5 D(3,2,4,1) 180.0 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024311 0.000000 0.055638 2 6 0 0.010978 0.000000 2.413412 3 6 0 0.742512 0.000000 3.513411 4 6 0 0.638253 0.000000 1.074671 5 1 0 -1.064280 0.000000 2.437053 6 1 0 1.733122 0.000000 1.071313 7 1 0 0.300435 0.000000 4.492733 8 1 0 1.818669 0.000000 3.473769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357812 0.000000 3 C 3.531573 1.321037 0.000000 4 C 1.189686 1.478411 2.440967 0.000000 5 H 2.618429 1.075518 2.103103 2.180528 0.000000 6 H 1.987871 2.183348 2.635365 1.094874 3.112989 7 H 4.445679 2.099372 1.074478 3.434715 2.467441 8 H 3.860485 2.095734 1.076886 2.673771 3.063686 6 7 8 6 H 0.000000 7 H 3.709273 0.000000 8 H 2.403979 1.828475 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.195112 -1.315742 0.000000 2 6 0 0.000000 0.716741 0.000000 3 6 0 1.191403 1.287439 0.000000 4 6 0 -0.146170 -0.754427 0.000000 5 1 0 -0.911700 1.287304 0.000000 6 1 0 0.792758 -1.317600 0.000000 7 1 0 1.312755 2.355043 0.000000 8 1 0 2.095687 0.702669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7245414 4.7174844 4.3010582 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56387 -11.33170 -11.26298 -11.24886 -1.40403 Alpha occ. eigenvalues -- -1.08630 -0.88138 -0.78713 -0.67216 -0.66713 Alpha occ. eigenvalues -- -0.60599 -0.55577 -0.54605 -0.42386 -0.39744 Alpha virt. eigenvalues -- 0.09938 0.24738 0.25131 0.26062 0.30753 Alpha virt. eigenvalues -- 0.33774 0.42378 0.48855 0.53774 0.71763 Alpha virt. eigenvalues -- 0.72728 0.75376 0.80833 0.82625 0.88321 Alpha virt. eigenvalues -- 0.90620 0.97554 1.05209 1.09006 1.11848 Alpha virt. eigenvalues -- 1.13897 1.16978 1.19965 1.29044 1.30700 Alpha virt. eigenvalues -- 1.32955 1.40681 1.53701 1.59238 1.71678 Alpha virt. eigenvalues -- 1.81759 1.83296 1.93605 2.03480 2.11074 Alpha virt. eigenvalues -- 2.14956 2.22360 2.32520 2.38813 2.45709 Alpha virt. eigenvalues -- 2.51167 2.66846 2.75668 2.77267 2.95339 Alpha virt. eigenvalues -- 2.98631 3.25123 3.32738 3.40645 4.28735 Alpha virt. eigenvalues -- 4.49567 4.57725 4.80227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.049633 -0.065982 0.003290 0.548095 0.002016 -0.046572 2 C -0.065982 5.187909 0.543032 0.367839 0.383314 -0.108613 3 C 0.003290 0.543032 5.087122 -0.034613 -0.030288 0.016079 4 C 0.548095 0.367839 -0.034613 4.429354 -0.023982 0.397433 5 H 0.002016 0.383314 -0.030288 -0.023982 0.443565 0.002782 6 H -0.046572 -0.108613 0.016079 0.397433 0.002782 0.584532 7 H -0.000052 -0.029589 0.390243 0.001790 -0.002271 -0.000139 8 H 0.000052 -0.047878 0.397366 -0.001984 0.002613 0.004030 7 8 1 O -0.000052 0.000052 2 C -0.029589 -0.047878 3 C 0.390243 0.397366 4 C 0.001790 -0.001984 5 H -0.002271 0.002613 6 H -0.000139 0.004030 7 H 0.457293 -0.023870 8 H -0.023870 0.472317 Mulliken atomic charges: 1 1 O -0.490479 2 C -0.230031 3 C -0.372231 4 C 0.316067 5 H 0.222251 6 H 0.150471 7 H 0.206596 8 H 0.197356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.490479 2 C -0.007780 3 C 0.031721 4 C 0.466538 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7904 Y= 2.1223 Z= 0.0000 Tot= 3.5058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4187 YY= -24.0704 ZZ= -24.7188 XY= -3.0186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0160 YY= 0.3323 ZZ= -0.3162 XY= -3.0186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5650 YYY= 5.4846 ZZZ= 0.0000 XYY= 5.5973 XXY= 4.9265 XXZ= 0.0000 XZZ= -2.5961 YZZ= -3.6700 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.2357 YYYY= -194.8350 ZZZZ= -23.5839 XXXY= -59.5689 XXXZ= 0.0000 YYYX= -57.4896 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.7434 XXZZ= -29.1869 YYZZ= -39.5858 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.5626 N-N= 1.039509881927D+02 E-N=-6.550394251221D+02 KE= 1.904819135683D+02 Symmetry A' KE= 1.849682956869D+02 Symmetry A" KE= 5.513617881418D+00 Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 H,4,B5,1,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 Variables: B1=2.35781186 B2=1.32103695 B3=1.18968634 B4=1.07551789 B5=1.09487423 B6=1.07447844 B7=1.07688644 A1=146.05087062 A2=31.39188552 A3=91.58351498 A4=120.89217126 A5=122.07992322 A6=121.51553173 D1=0. D2=180. D3=180. D4=180. D5=0. 1|1|UNPC-UNK|FOpt|RHF|6-31G(d)|C3H4O1|PCUSER|16-Jun-2004|0||# OPT HF/6 -31G(D) GEOM=CONNECTIVITY||Acrolein||0,1|O,-0.35345232,0.,-1.741993314 4|C,-0.3667845529,0.,0.6157808534|C,0.3647490303,0.,1.715779604|C,0.26 04895995,0.,-0.7229599944|H,-1.4420425842,0.,0.639422087|H,1.355358679 8,0.,-0.7263181164|H,-0.0773275799,0.,2.6951019126|H,1.4409055834,0.,1 .6761378541||Version=x86-Win32-G03RevB.05|State=1-A'|HF=-190.7624244|R MSD=4.254e-009|RMSF=3.934e-005|Dipole=0.5159039,0.,1.2791856|PG=CS [SG (C3H4O1)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 16 14:03:57 2004.