Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200415/Gau-1263.inp" -scrdir="/scratch/webmo-13362/200415/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 11-Jan-2018 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------- Formamide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.36231 B2 1.04222 B3 1.02723 B4 1.22512 B5 1.10465 A1 120.22606 A2 118.008 A3 124.67652 A4 112.34509 D1 -149.38759 D2 163.33762 D3 -19.48903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3623 estimate D2E/DX2 ! ! R2 R(1,5) 1.2251 estimate D2E/DX2 ! ! R3 R(1,6) 1.1046 estimate D2E/DX2 ! ! R4 R(2,3) 1.0422 estimate D2E/DX2 ! ! R5 R(2,4) 1.0272 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.6765 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.3451 estimate D2E/DX2 ! ! A3 A(5,1,6) 122.9152 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2261 estimate D2E/DX2 ! ! A5 A(1,2,4) 118.008 estimate D2E/DX2 ! ! A6 A(3,2,4) 114.843 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 163.3376 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 13.95 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -19.489 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -168.8766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 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 7 0 0.000000 0.000000 1.362307 3 1 0 0.900524 0.000000 1.886973 4 1 0 -0.780529 -0.461832 1.844690 5 8 0 -0.965209 -0.288886 -0.697025 6 1 0 0.963162 0.340866 -0.419969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362307 0.000000 3 H 2.090840 1.042218 0.000000 4 H 2.055577 1.027233 1.743851 0.000000 5 O 1.225124 2.292582 3.200228 2.554277 0.000000 6 H 1.104647 2.054356 2.332830 2.968748 2.047428 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157830 0.391990 0.003578 2 7 0 -1.086372 -0.159473 -0.057492 3 1 0 -1.923762 0.405258 0.199558 4 1 0 -1.176076 -1.167958 0.116056 5 8 0 1.203626 -0.246145 0.008302 6 1 0 0.128460 1.496237 -0.001049 --------------------------------------------------------------------- Rotational constants (GHZ): 71.8628352 11.2160162 9.7362465 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.6308192931 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.59D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1744909. 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(RHF) = -168.925322446 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0039 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1887918398D-01 E2= -0.6176853562D-01 alpha-beta T2 = 0.1055204838D+00 E2= -0.3443951221D+00 beta-beta T2 = 0.1887918398D-01 E2= -0.6176853562D-01 ANorm= 0.1069242186D+01 E2 = -0.4679321933D+00 EUMP2 = -0.16939325463934D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.01D-02 Max=1.36D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.50D-03 Max=3.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-03 Max=7.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.50D-04 Max=3.31D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.20D-05 Max=4.04D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=1.70D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.74D-06 Max=8.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.52D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-07 Max=4.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-07 Max=8.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.46D-08 Max=1.95D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.61D-09 Max=2.70D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.03D-10 Max=3.53D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.64D-11 Max=4.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53550 -15.60287 -11.36056 -1.37457 -1.20982 Alpha occ. eigenvalues -- -0.84530 -0.73327 -0.66372 -0.59711 -0.56300 Alpha occ. eigenvalues -- -0.43172 -0.41529 Alpha virt. eigenvalues -- 0.19004 0.21372 0.25036 0.30772 0.42682 Alpha virt. eigenvalues -- 0.53472 0.75203 0.76012 0.85789 0.92945 Alpha virt. eigenvalues -- 0.95330 0.97681 1.06136 1.11520 1.13590 Alpha virt. eigenvalues -- 1.16573 1.30426 1.33795 1.42215 1.45847 Alpha virt. eigenvalues -- 1.64897 1.71767 1.80128 1.97898 2.08987 Alpha virt. eigenvalues -- 2.14769 2.17581 2.31781 2.46357 2.54148 Alpha virt. eigenvalues -- 2.65268 2.80294 2.96048 3.00962 3.26306 Alpha virt. eigenvalues -- 3.35684 4.14826 4.25915 4.58165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.263376 0.260418 -0.014983 -0.011480 0.585748 0.405585 2 N 0.260418 7.184620 0.310087 0.305460 -0.085314 -0.100943 3 H -0.014983 0.310087 0.333075 -0.015091 0.002128 0.002903 4 H -0.011480 0.305460 -0.015091 0.315976 0.005527 0.004462 5 O 0.585748 -0.085314 0.002128 0.005527 8.108190 -0.047681 6 H 0.405585 -0.100943 0.002903 0.004462 -0.047681 0.581111 Mulliken charges: 1 1 C 0.511335 2 N -0.874328 3 H 0.381882 4 H 0.395146 5 O -0.568598 6 H 0.154562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.665898 2 N -0.097300 5 O -0.568598 Electronic spatial extent (au): = 147.4759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9786 Y= 1.1849 Z= 0.7879 Tot= 4.2254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3381 YY= -14.7866 ZZ= -18.5939 XY= 1.2006 XZ= -1.4081 YZ= -0.1620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0986 YY= 2.4529 ZZ= -1.3544 XY= 1.2006 XZ= -1.4081 YZ= -0.1620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5749 YYY= -1.8671 ZZZ= 0.7392 XYY= -2.8090 XXY= 1.0959 XXZ= 2.3578 XZZ= 1.4634 YZZ= -0.0603 YYZ= 0.5508 XYZ= 0.0971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.7907 YYYY= -30.7962 ZZZZ= -16.2120 XXXY= -2.6747 XXXZ= -4.6766 YYYX= 3.3242 YYYZ= -0.5119 ZZZX= -1.1308 ZZZY= -0.1451 XXYY= -22.5668 XXZZ= -24.2831 YYZZ= -8.8943 XXYZ= 0.1049 YYXZ= -0.8165 ZZXY= -0.3276 N-N= 7.063081929313D+01 E-N=-5.387132136463D+02 KE= 1.682664293144D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226006 0.000204293 -0.004487024 2 7 0.013971023 -0.007500617 0.027854669 3 1 -0.021025603 0.001342105 -0.015159201 4 1 0.007356156 0.006124042 -0.008448909 5 8 0.000938481 -0.000032032 0.000464300 6 1 -0.000014051 -0.000137791 -0.000223835 ------------------------------------------------------------------- Cartesian Forces: Max 0.027854669 RMS 0.010238424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025798425 RMS 0.007575108 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52484 R2 0.00000 0.93149 R3 0.00000 0.00000 0.33173 R4 0.00000 0.00000 0.00000 0.40974 R5 0.00000 0.00000 0.00000 0.00000 0.43204 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02190 D2 0.00000 0.00000 0.02190 D3 0.00000 0.00000 0.00000 0.02190 D4 0.00000 0.00000 0.00000 0.00000 0.02190 ITU= 0 Eigenvalues --- 0.02190 0.02201 0.03127 0.16000 0.16000 Eigenvalues --- 0.16000 0.22004 0.33173 0.40974 0.43204 Eigenvalues --- 0.52484 0.93149 RFO step: Lambda=-2.17468729D-03 EMin= 2.19038727D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01542215 RMS(Int)= 0.00022332 Iteration 2 RMS(Cart)= 0.00022472 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57439 0.00425 0.00000 0.00806 0.00806 2.58244 R2 2.31515 -0.00100 0.00000 -0.00107 -0.00107 2.31408 R3 2.08748 0.00003 0.00000 0.00009 0.00009 2.08757 R4 1.96951 -0.02580 0.00000 -0.06263 -0.06263 1.90688 R5 1.94119 -0.01231 0.00000 -0.02835 -0.02835 1.91284 A1 2.17602 0.00004 0.00000 0.00033 0.00029 2.17630 A2 1.96079 0.00023 0.00000 0.00170 0.00165 1.96244 A3 2.14528 -0.00025 0.00000 -0.00126 -0.00130 2.14397 A4 2.09834 -0.00158 0.00000 -0.00700 -0.00701 2.09134 A5 2.05963 -0.00248 0.00000 -0.01248 -0.01249 2.04714 A6 2.00439 0.00388 0.00000 0.02709 0.02708 2.03147 D1 2.85078 0.00010 0.00000 -0.00025 -0.00025 2.85053 D2 0.24347 -0.00069 0.00000 -0.02383 -0.02384 0.21964 D3 -0.34015 0.00052 0.00000 0.01700 0.01700 -0.32314 D4 -2.94745 -0.00027 0.00000 -0.00658 -0.00658 -2.95404 Item Value Threshold Converged? Maximum Force 0.025798 0.000450 NO RMS Force 0.007575 0.000300 NO Maximum Displacement 0.032942 0.001800 NO RMS Displacement 0.015449 0.001200 NO Predicted change in Energy=-1.094578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000839 0.003328 0.005518 2 7 0 0.005869 -0.005814 1.372049 3 1 0 0.883092 -0.000422 1.870732 4 1 0 -0.772761 -0.456418 1.836055 5 8 0 -0.963292 -0.290562 -0.689914 6 1 0 0.964201 0.340035 -0.417463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.366571 0.000000 3 H 2.063349 1.009075 0.000000 4 H 2.039776 1.012230 1.717843 0.000000 5 O 1.224559 2.296094 3.170209 2.538568 0.000000 6 H 1.104695 2.059214 2.314806 2.954609 2.046243 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158155 0.392235 0.000165 2 7 0 -1.091145 -0.159024 -0.053496 3 1 0 -1.896110 0.397083 0.193506 4 1 0 -1.166058 -1.155538 0.107620 5 8 0 1.202410 -0.247301 0.008652 6 1 0 0.131972 1.496616 0.003140 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2250056 11.2244604 9.7456531 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7988953606 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.60D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000332 0.000434 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1744938. 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(RHF) = -168.927766753 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876801249D-01 E2= -0.6162645116D-01 alpha-beta T2 = 0.1046900756D+00 E2= -0.3433471134D+00 beta-beta T2 = 0.1876801249D-01 E2= -0.6162645116D-01 ANorm= 0.1068749784D+01 E2 = -0.4666000157D+00 EUMP2 = -0.16939436676897D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.47D-03 Max=3.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-03 Max=7.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-05 Max=3.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-05 Max=1.85D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.52D-06 Max=8.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.42D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.17D-07 Max=4.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-07 Max=8.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-08 Max=1.99D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.51D-09 Max=2.85D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.83D-10 Max=3.22D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.42D-11 Max=3.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300839 -0.001133349 -0.001097537 2 7 -0.000200112 -0.001397933 0.001781166 3 1 0.001585416 0.001095438 -0.000126660 4 1 -0.001201959 0.000438494 -0.000988830 5 8 0.000266806 0.000602450 0.000372064 6 1 -0.000149312 0.000394901 0.000059796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781166 RMS 0.000908145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604637 RMS 0.000737334 Search for a local minimum. Step number 2 out of a maximum of 25 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= -1.11D-03 DEPred=-1.09D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 5.0454D-01 2.4438D-01 Trust test= 1.02D+00 RLast= 8.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52241 R2 0.00124 0.93111 R3 0.00004 0.00000 0.33174 R4 0.00594 -0.00648 -0.00042 0.44037 R5 0.00342 -0.00317 -0.00019 0.01019 0.43485 A1 0.00003 0.00001 0.00000 -0.00041 -0.00018 A2 -0.00009 0.00007 0.00000 -0.00009 0.00000 A3 -0.00011 -0.00003 -0.00001 0.00146 0.00064 A4 0.00014 -0.00027 -0.00002 0.00227 0.00088 A5 0.00151 -0.00063 -0.00001 -0.00553 -0.00288 A6 -0.00477 0.00155 0.00000 0.02336 0.01152 D1 -0.00145 0.00017 -0.00003 0.01099 0.00510 D2 -0.00002 -0.00011 -0.00001 0.00171 0.00071 D3 -0.00006 0.00009 0.00001 -0.00063 -0.00023 D4 0.00136 -0.00020 0.00002 -0.00990 -0.00462 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 -0.00001 -0.00001 0.16003 A4 -0.00002 -0.00001 0.00007 0.16014 A5 0.00000 0.00007 0.00002 -0.00019 0.15914 A6 -0.00004 -0.00026 0.00009 0.00094 0.00248 D1 -0.00004 -0.00011 0.00013 0.00051 0.00059 D2 -0.00001 -0.00001 0.00004 0.00010 -0.00005 D3 0.00001 0.00000 -0.00002 -0.00004 0.00007 D4 0.00004 0.00010 -0.00011 -0.00046 -0.00058 A6 D1 D2 D3 D4 A6 0.15367 D1 -0.00092 0.02227 D2 0.00038 0.00026 0.02196 D3 -0.00032 -0.00017 -0.00003 0.02192 D4 0.00098 -0.00027 -0.00023 0.00015 0.02209 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02190 0.02226 0.03016 0.15165 0.16000 Eigenvalues --- 0.16005 0.22002 0.33173 0.42714 0.44999 Eigenvalues --- 0.52305 0.93123 RFO step: Lambda=-9.99038467D-05 EMin= 2.18979346D-02 Quartic linear search produced a step of -0.00738. Iteration 1 RMS(Cart)= 0.01023059 RMS(Int)= 0.00020601 Iteration 2 RMS(Cart)= 0.00017953 RMS(Int)= 0.00011813 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58244 0.00067 -0.00006 0.00169 0.00163 2.58407 R2 2.31408 -0.00057 0.00001 -0.00066 -0.00065 2.31343 R3 2.08757 -0.00003 0.00000 -0.00009 -0.00009 2.08748 R4 1.90688 0.00132 0.00046 -0.00015 0.00032 1.90719 R5 1.91284 0.00028 0.00021 -0.00088 -0.00067 1.91217 A1 2.17630 -0.00006 0.00000 -0.00051 -0.00074 2.17556 A2 1.96244 -0.00003 -0.00001 -0.00053 -0.00077 1.96167 A3 2.14397 0.00007 0.00001 -0.00008 -0.00030 2.14368 A4 2.09134 -0.00032 0.00005 0.00154 0.00146 2.09280 A5 2.04714 -0.00100 0.00009 -0.00295 -0.00299 2.04415 A6 2.03147 0.00160 -0.00020 0.01590 0.01556 2.04703 D1 2.85053 0.00100 0.00000 0.03805 0.03807 2.88860 D2 0.21964 -0.00005 0.00018 0.00325 0.00339 0.22302 D3 -0.32314 0.00011 -0.00013 -0.00065 -0.00074 -0.32388 D4 -2.95404 -0.00093 0.00005 -0.03546 -0.03543 -2.98946 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.023001 0.001800 NO RMS Displacement 0.010231 0.001200 NO Predicted change in Energy=-5.023853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004565 -0.008844 0.004841 2 7 0 0.009266 -0.015449 1.372250 3 1 0 0.885486 0.006494 1.872577 4 1 0 -0.777832 -0.452511 1.834143 5 8 0 -0.965450 -0.284617 -0.689221 6 1 0 0.961912 0.345075 -0.417614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.367433 0.000000 3 H 2.065113 1.009242 0.000000 4 H 2.038463 1.011875 1.725917 0.000000 5 O 1.224214 2.296123 3.173880 2.535893 0.000000 6 H 1.104645 2.059399 2.316344 2.955210 2.045729 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158342 0.392291 0.008245 2 7 0 -1.091335 -0.159715 -0.050658 3 1 0 -1.900106 0.400706 0.173815 4 1 0 -1.162309 -1.157812 0.099864 5 8 0 1.202445 -0.246883 0.005531 6 1 0 0.132142 1.496425 -0.012792 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2554877 11.2241097 9.7415813 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7937630100 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.60D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 0.000011 -0.000168 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1744938. 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(RHF) = -168.927730121 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1877173119D-01 E2= -0.6163543406D-01 alpha-beta T2 = 0.1047037266D+00 E2= -0.3433714225D+00 beta-beta T2 = 0.1877173119D-01 E2= -0.6163543406D-01 ANorm= 0.1068759650D+01 E2 = -0.4666422906D+00 EUMP2 = -0.16939437241185D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.45D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.47D-03 Max=3.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-03 Max=7.68D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.52D-05 Max=1.98D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.96D-06 Max=6.04D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.82D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-07 Max=9.37D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-08 Max=1.69D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-09 Max=2.88D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.90D-10 Max=3.23D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.20D-11 Max=4.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001312958 0.004162434 0.000340859 2 7 0.000190440 -0.001831972 -0.000716899 3 1 0.000816325 0.000360755 0.000327420 4 1 -0.000596006 0.000122478 0.000027469 5 8 0.000352106 -0.001480575 0.000034126 6 1 0.000550094 -0.001333120 -0.000012975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162434 RMS 0.001263685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001693861 RMS 0.000794116 Search for a local minimum. Step number 3 out of a maximum of 25 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= -5.64D-06 DEPred=-5.02D-05 R= 1.12D-01 Trust test= 1.12D-01 RLast= 5.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52234 R2 0.00256 0.92968 R3 -0.00026 0.00011 0.33176 R4 0.00226 -0.00590 0.00009 0.44888 R5 0.00248 -0.00371 0.00010 0.01443 0.43648 A1 0.00165 -0.00100 -0.00005 -0.00190 -0.00144 A2 0.00027 -0.00026 0.00002 -0.00013 -0.00021 A3 -0.00013 -0.00011 0.00001 0.00173 0.00072 A4 -0.00457 0.00221 0.00023 0.00792 0.00488 A5 -0.00062 -0.00031 0.00029 -0.00064 -0.00045 A6 -0.01793 0.01114 0.00008 0.03139 0.02066 D1 0.00572 -0.00219 -0.00075 -0.00175 -0.00209 D2 0.01040 -0.00499 -0.00072 -0.01259 -0.00862 D3 -0.01021 0.00490 0.00068 0.01313 0.00882 D4 -0.00554 0.00210 0.00071 0.00229 0.00228 A1 A2 A3 A4 A5 A1 0.24971 A2 -0.00019 0.15993 A3 -0.00011 -0.00003 0.16003 A4 0.00026 0.00042 0.00039 0.16102 A5 -0.00089 0.00004 0.00018 0.00314 0.16201 A6 0.00410 0.00169 0.00093 -0.00639 0.00730 D1 0.00133 -0.00036 -0.00037 -0.00604 -0.00690 D2 0.00016 -0.00079 -0.00066 -0.00411 -0.00849 D3 -0.00008 0.00078 0.00066 0.00383 0.00819 D4 -0.00126 0.00035 0.00037 0.00576 0.00660 A6 D1 D2 D3 D4 A6 0.10607 D1 -0.00420 0.04031 D2 0.01033 0.01829 0.03636 D3 -0.01064 -0.01738 -0.01355 0.03460 D4 0.00389 -0.01750 -0.01739 0.01653 0.03854 ITU= 0 1 0 Eigenvalues --- 0.01606 0.02192 0.08059 0.13387 0.16000 Eigenvalues --- 0.16003 0.22010 0.33177 0.42698 0.46192 Eigenvalues --- 0.52341 0.92994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.19000373D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53193 0.46807 Iteration 1 RMS(Cart)= 0.00721094 RMS(Int)= 0.00011963 Iteration 2 RMS(Cart)= 0.00009980 RMS(Int)= 0.00006868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58407 -0.00035 -0.00076 0.00212 0.00136 2.58543 R2 2.31343 0.00004 0.00031 -0.00088 -0.00057 2.31286 R3 2.08748 0.00005 0.00004 -0.00003 0.00001 2.08749 R4 1.90719 0.00088 -0.00015 -0.00119 -0.00134 1.90586 R5 1.91217 0.00042 0.00031 -0.00160 -0.00128 1.91089 A1 2.17556 -0.00004 0.00035 -0.00034 -0.00008 2.17549 A2 1.96167 0.00009 0.00036 0.00043 0.00070 1.96237 A3 2.14368 0.00013 0.00014 0.00105 0.00110 2.14477 A4 2.09280 0.00001 -0.00068 0.00257 0.00177 2.09457 A5 2.04415 -0.00011 0.00140 -0.00385 -0.00257 2.04158 A6 2.04703 0.00028 -0.00728 0.02342 0.01600 2.06303 D1 2.88860 -0.00119 -0.01782 0.01999 0.00219 2.89080 D2 0.22302 -0.00169 -0.00158 -0.03596 -0.03757 0.18545 D3 -0.32388 0.00164 0.00035 0.03781 0.03818 -0.28571 D4 -2.98946 0.00113 0.01658 -0.01814 -0.00158 -2.99105 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.015449 0.001800 NO RMS Displacement 0.007207 0.001200 NO Predicted change in Energy=-6.259430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001831 -0.000701 0.005627 2 7 0 0.012017 -0.023625 1.373548 3 1 0 0.888027 0.010868 1.872105 4 1 0 -0.781672 -0.451752 1.831025 5 8 0 -0.965275 -0.286552 -0.687882 6 1 0 0.963020 0.341910 -0.417446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.368151 0.000000 3 H 2.066208 1.008535 0.000000 4 H 2.037008 1.011197 1.733089 0.000000 5 O 1.223912 2.296459 3.174385 2.530986 0.000000 6 H 1.104652 2.060505 2.314575 2.954567 2.046075 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158594 0.392642 0.001067 2 7 0 -1.091967 -0.160290 -0.045835 3 1 0 -1.900823 0.402836 0.168134 4 1 0 -1.156646 -1.160352 0.089121 5 8 0 1.202249 -0.246659 0.007447 6 1 0 0.131680 1.496961 -0.002383 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2225536 11.2261613 9.7387385 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7944398470 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.57D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000025 -0.000193 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1744938. 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(RHF) = -168.927864408 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876471848D-01 E2= -0.6162960332D-01 alpha-beta T2 = 0.1046422280D+00 E2= -0.3433058965D+00 beta-beta T2 = 0.1876471848D-01 E2= -0.6162960332D-01 ANorm= 0.1068724317D+01 E2 = -0.4665651031D+00 EUMP2 = -0.16939442951068D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.45D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=7.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-04 Max=3.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.85D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=2.07D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.09D-06 Max=7.24D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.29D-06 Max=2.39D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.99D-07 Max=4.87D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-07 Max=8.40D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.35D-09 Max=2.99D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.78D-10 Max=3.17D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.28D-11 Max=3.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536294 0.000140777 0.001721930 2 7 -0.000511185 -0.000119081 -0.003746505 3 1 0.000641761 0.000164465 0.001144964 4 1 -0.000233154 -0.000227878 0.001040472 5 8 -0.000490930 0.000040931 -0.000198393 6 1 0.000057215 0.000000785 0.000037531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746505 RMS 0.001075219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558511 RMS 0.000645452 Search for a local minimum. Step number 4 out of a maximum of 25 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 4 DE= -5.71D-05 DEPred=-6.26D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 5.0454D-01 1.6837D-01 Trust test= 9.12D-01 RLast= 5.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56582 R2 -0.01508 0.93643 R3 -0.00105 0.00046 0.33178 R4 -0.01102 0.00154 0.00027 0.42243 R5 -0.01254 0.00308 0.00037 0.00621 0.43618 A1 0.00214 -0.00130 -0.00007 0.00153 -0.00002 A2 -0.00035 0.00010 0.00000 0.00289 0.00138 A3 -0.00251 0.00111 0.00002 0.00453 0.00266 A4 -0.02238 0.01027 0.00053 0.00815 0.00915 A5 -0.03153 0.01235 0.00087 0.00640 0.00920 A6 0.01967 -0.00132 -0.00076 0.00708 0.00352 D1 -0.00213 0.00077 -0.00063 0.00562 0.00276 D2 -0.00278 -0.00093 -0.00042 -0.00155 -0.00165 D3 -0.00155 0.00273 0.00046 0.00377 0.00358 D4 -0.00219 0.00103 0.00067 -0.00340 -0.00084 A1 A2 A3 A4 A5 A1 0.24965 A2 -0.00031 0.15968 A3 -0.00021 -0.00029 0.15978 A4 0.00000 0.00028 0.00066 0.16701 A5 -0.00134 0.00040 0.00174 0.01589 0.18418 A6 0.00444 -0.00027 -0.00361 -0.02679 -0.01952 D1 0.00118 -0.00035 0.00006 -0.00276 -0.00148 D2 -0.00001 -0.00005 0.00110 0.00350 0.00088 D3 0.00000 0.00002 -0.00096 -0.00207 0.00201 D4 -0.00119 0.00032 0.00008 0.00420 0.00438 A6 D1 D2 D3 D4 A6 0.12020 D1 -0.01056 0.04192 D2 0.00710 0.02064 0.03689 D3 -0.01182 -0.01892 -0.01249 0.03239 D4 0.00584 -0.01829 -0.01814 0.01692 0.03897 ITU= 1 0 1 0 Eigenvalues --- 0.01111 0.02230 0.09071 0.15944 0.16000 Eigenvalues --- 0.17707 0.22040 0.33178 0.41996 0.43694 Eigenvalues --- 0.57140 0.93733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02202066D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92405 0.07103 0.00492 Iteration 1 RMS(Cart)= 0.00390276 RMS(Int)= 0.00003904 Iteration 2 RMS(Cart)= 0.00002923 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58543 -0.00156 -0.00011 -0.00213 -0.00224 2.58319 R2 2.31286 0.00049 0.00005 0.00028 0.00033 2.31319 R3 2.08749 0.00004 0.00000 0.00009 0.00009 2.08758 R4 1.90586 0.00113 0.00010 0.00197 0.00207 1.90792 R5 1.91089 0.00075 0.00010 0.00111 0.00121 1.91210 A1 2.17549 -0.00011 0.00001 -0.00052 -0.00050 2.17499 A2 1.96237 -0.00001 -0.00005 -0.00007 -0.00011 1.96227 A3 2.14477 0.00011 -0.00008 0.00066 0.00059 2.14537 A4 2.09457 0.00047 -0.00014 0.00418 0.00398 2.09855 A5 2.04158 0.00069 0.00021 0.00409 0.00425 2.04583 A6 2.06303 -0.00090 -0.00129 0.00115 -0.00020 2.06283 D1 2.89080 0.00037 -0.00035 0.01433 0.01399 2.90478 D2 0.18545 -0.00002 0.00284 -0.00904 -0.00622 0.17924 D3 -0.28571 0.00021 -0.00290 0.01656 0.01368 -0.27203 D4 -2.99105 -0.00018 0.00029 -0.00681 -0.00652 -2.99757 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.009695 0.001800 NO RMS Displacement 0.003898 0.001200 NO Predicted change in Energy=-1.075645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002079 -0.001615 0.004940 2 7 0 0.013131 -0.028755 1.371593 3 1 0 0.887815 0.015032 1.873946 4 1 0 -0.782173 -0.451673 1.832513 5 8 0 -0.966347 -0.284136 -0.688398 6 1 0 0.963443 0.341296 -0.417618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.366967 0.000000 3 H 2.068331 1.009629 0.000000 4 H 2.039026 1.011837 1.734471 0.000000 5 O 1.224085 2.295246 3.176953 2.533176 0.000000 6 H 1.104700 2.059443 2.315909 2.956191 2.046601 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158388 0.392772 0.001549 2 7 0 -1.090870 -0.160309 -0.043762 3 1 0 -1.903932 0.402946 0.158787 4 1 0 -1.158675 -1.161545 0.085633 5 8 0 1.202193 -0.246624 0.006886 6 1 0 0.130820 1.497121 -0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2377248 11.2328934 9.7418814 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8002364563 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.56D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000041 -0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1744938. 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(RHF) = -168.927849455 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876588530D-01 E2= -0.6163703413D-01 alpha-beta T2 = 0.1046455430D+00 E2= -0.3433231742D+00 beta-beta T2 = 0.1876588530D-01 E2= -0.6163703413D-01 ANorm= 0.1068726959D+01 E2 = -0.4665972424D+00 EUMP2 = -0.16939444669738D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.45D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=7.93D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-04 Max=3.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=2.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.04D-06 Max=6.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-06 Max=2.29D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.92D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-07 Max=8.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.35D-09 Max=2.95D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.76D-10 Max=3.17D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.21D-11 Max=3.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259897 0.000268758 0.001215510 2 7 0.000038149 -0.000335761 -0.001894357 3 1 -0.000208571 0.000112749 0.000425671 4 1 0.000181353 0.000051498 0.000522984 5 8 -0.000299767 -0.000023953 -0.000260548 6 1 0.000028938 -0.000073291 -0.000009260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894357 RMS 0.000578845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941991 RMS 0.000354930 Search for a local minimum. Step number 5 out of a maximum of 25 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 4 5 DE= -1.72D-05 DEPred=-1.08D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7703D-02 Trust test= 1.60D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49968 R2 0.01070 0.92850 R3 -0.00047 -0.00009 0.33183 R4 0.00916 -0.02049 0.00179 0.55247 R5 0.00147 -0.01032 0.00126 0.07220 0.47009 A1 0.00529 0.00022 -0.00054 -0.01744 -0.01090 A2 -0.00256 0.00043 0.00012 0.00439 0.00265 A3 -0.00438 -0.00041 0.00040 0.01683 0.01005 A4 0.01489 -0.00184 -0.00016 -0.02234 -0.00914 A5 0.01606 -0.00277 -0.00006 -0.03409 -0.01509 A6 -0.00532 0.00740 -0.00035 0.01529 0.00988 D1 0.00923 -0.00429 -0.00061 0.00500 0.00218 D2 -0.00656 0.00032 -0.00032 -0.00147 -0.00106 D3 0.01128 -0.00172 0.00024 -0.00163 -0.00031 D4 -0.00451 0.00289 0.00052 -0.00810 -0.00356 A1 A2 A3 A4 A5 A1 0.25306 A2 -0.00102 0.15974 A3 -0.00319 0.00023 0.16216 A4 0.00126 0.00088 -0.00089 0.14870 A5 0.00069 0.00105 -0.00063 -0.00716 0.15527 A6 0.00422 -0.00065 -0.00299 -0.01362 -0.00306 D1 0.00003 0.00056 0.00145 -0.00938 -0.01014 D2 -0.00014 0.00006 0.00146 0.00555 0.00344 D3 0.00016 0.00018 -0.00135 -0.00875 -0.00644 D4 -0.00002 -0.00032 -0.00134 0.00617 0.00714 A6 D1 D2 D3 D4 A6 0.11218 D1 -0.00532 0.03994 D2 0.00609 0.02149 0.03697 D3 -0.00742 -0.02143 -0.01206 0.03027 D4 0.00399 -0.01798 -0.01848 0.01774 0.03914 ITU= 1 1 0 1 0 Eigenvalues --- 0.00517 0.02205 0.09120 0.13022 0.15981 Eigenvalues --- 0.16052 0.22362 0.33181 0.42804 0.50093 Eigenvalues --- 0.59948 0.93037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.51812429D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.70205 -1.52889 -0.11433 -0.05883 Iteration 1 RMS(Cart)= 0.01160166 RMS(Int)= 0.00051883 Iteration 2 RMS(Cart)= 0.00028382 RMS(Int)= 0.00043965 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58319 -0.00094 -0.00348 -0.00137 -0.00485 2.57834 R2 2.31319 0.00039 0.00042 0.00044 0.00086 2.31404 R3 2.08758 0.00001 0.00015 -0.00009 0.00007 2.08765 R4 1.90792 0.00004 0.00330 -0.00273 0.00057 1.90850 R5 1.91210 0.00007 0.00180 -0.00158 0.00022 1.91231 A1 2.17499 0.00007 -0.00091 0.00135 0.00042 2.17541 A2 1.96227 -0.00003 -0.00010 -0.00021 -0.00034 1.96192 A3 2.14537 -0.00004 0.00118 -0.00108 0.00007 2.14544 A4 2.09855 0.00032 0.00717 0.00410 0.01032 2.10887 A5 2.04583 0.00048 0.00661 0.00434 0.01000 2.05583 A6 2.06283 -0.00062 0.00334 0.00040 0.00274 2.06557 D1 2.90478 0.00021 0.02642 0.01475 0.04132 2.94610 D2 0.17924 -0.00010 -0.01689 -0.00833 -0.02537 0.15386 D3 -0.27203 0.00023 0.02985 0.01640 0.04639 -0.22563 D4 -2.99757 -0.00008 -0.01346 -0.00668 -0.02029 -3.01787 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.031171 0.001800 NO RMS Displacement 0.011556 0.001200 NO Predicted change in Energy=-1.774267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002096 -0.003123 0.003792 2 7 0 0.017377 -0.045250 1.367457 3 1 0 0.885821 0.027497 1.877826 4 1 0 -0.782795 -0.450558 1.835965 5 8 0 -0.968786 -0.277323 -0.690253 6 1 0 0.964234 0.338905 -0.417811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.364401 0.000000 3 H 2.072175 1.009933 0.000000 4 H 2.042819 1.011953 1.736251 0.000000 5 O 1.224539 2.293588 3.182375 2.538972 0.000000 6 H 1.104736 2.057011 2.317989 2.958863 2.047078 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157881 0.392479 0.001720 2 7 0 -1.088998 -0.160155 -0.036712 3 1 0 -1.910264 0.403360 0.130431 4 1 0 -1.164050 -1.163313 0.073247 5 8 0 1.202581 -0.246335 0.005518 6 1 0 0.129357 1.496843 -0.001159 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4349346 11.2396931 9.7442433 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8199889053 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.53D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000074 -0.000084 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1744924. 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(RHF) = -168.927892649 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876042896D-01 E2= -0.6164504309D-01 alpha-beta T2 = 0.1045892058D+00 E2= -0.3432856972D+00 beta-beta T2 = 0.1876042896D-01 E2= -0.6164504309D-01 ANorm= 0.1068695496D+01 E2 = -0.4665757834D+00 EUMP2 = -0.16939446843267D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.46D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-04 Max=3.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.91D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.52D-05 Max=2.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.94D-06 Max=5.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.19D-06 Max=1.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.71D-07 Max=4.51D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-07 Max=9.45D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-08 Max=1.68D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.27D-09 Max=2.81D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.69D-10 Max=3.16D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.84D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016119 0.000178150 0.000016201 2 7 0.000181173 -0.000314129 0.000307232 3 1 -0.000514965 0.000014403 -0.000210614 4 1 0.000307500 0.000189212 0.000013755 5 8 0.000012032 -0.000021079 -0.000078544 6 1 -0.000001858 -0.000046558 -0.000048030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514965 RMS 0.000198563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548217 RMS 0.000183985 Search for a local minimum. Step number 6 out of a maximum of 25 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 4 5 6 DE= -2.17D-05 DEPred=-1.77D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.0454D-01 2.1537D-01 Trust test= 1.23D+00 RLast= 7.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51020 R2 0.00893 0.92780 R3 -0.00043 -0.00007 0.33183 R4 -0.00451 -0.00397 0.00002 0.45772 R5 -0.00680 -0.00203 0.00048 0.02264 0.44485 A1 0.00758 -0.00107 -0.00057 -0.00385 -0.00481 A2 -0.00076 0.00015 0.00011 -0.00132 -0.00012 A3 -0.00552 0.00057 0.00040 0.00332 0.00394 A4 0.01180 -0.00215 -0.00018 -0.00402 -0.00015 A5 0.01821 -0.00452 -0.00014 -0.01393 -0.00592 A6 -0.00686 0.00781 -0.00022 0.00842 0.00693 D1 0.00831 -0.00361 -0.00072 0.00197 0.00081 D2 -0.00705 0.00127 -0.00042 -0.00468 -0.00322 D3 0.01123 -0.00277 0.00033 0.00467 0.00350 D4 -0.00413 0.00211 0.00063 -0.00198 -0.00054 A1 A2 A3 A4 A5 A1 0.25278 A2 -0.00087 0.15982 A3 -0.00293 -0.00002 0.16174 A4 0.00017 0.00043 -0.00001 0.14903 A5 0.00001 0.00094 -0.00016 -0.00866 0.15324 A6 0.00405 -0.00032 -0.00256 -0.01309 -0.00265 D1 0.00022 -0.00004 0.00085 -0.00800 -0.00932 D2 0.00111 0.00010 0.00068 0.00643 0.00540 D3 -0.00147 -0.00005 -0.00039 -0.00951 -0.00885 D4 -0.00058 0.00010 -0.00057 0.00492 0.00588 A6 D1 D2 D3 D4 A6 0.11299 D1 -0.00489 0.03975 D2 0.00477 0.02232 0.03699 D3 -0.00576 -0.02223 -0.01172 0.02952 D4 0.00390 -0.01776 -0.01895 0.01813 0.03884 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00354 0.02202 0.09236 0.13141 0.16022 Eigenvalues --- 0.16105 0.22449 0.33184 0.42771 0.47420 Eigenvalues --- 0.51386 0.92816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.10864596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82387 -1.69463 0.90232 0.00424 -0.03580 Iteration 1 RMS(Cart)= 0.00683231 RMS(Int)= 0.00024701 Iteration 2 RMS(Cart)= 0.00010431 RMS(Int)= 0.00022554 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57834 0.00011 -0.00195 0.00062 -0.00133 2.57701 R2 2.31404 0.00004 0.00038 -0.00012 0.00026 2.31430 R3 2.08765 0.00000 -0.00003 0.00009 0.00006 2.08771 R4 1.90850 -0.00055 -0.00136 -0.00017 -0.00153 1.90697 R5 1.91231 -0.00031 -0.00094 -0.00004 -0.00098 1.91133 A1 2.17541 0.00007 0.00075 -0.00041 0.00034 2.17574 A2 1.96192 0.00002 -0.00020 0.00040 0.00020 1.96213 A3 2.14544 -0.00009 -0.00043 0.00001 -0.00043 2.14501 A4 2.10887 0.00000 0.00515 -0.00040 0.00426 2.11313 A5 2.05583 0.00020 0.00435 0.00152 0.00538 2.06121 A6 2.06557 -0.00015 0.00349 -0.00034 0.00264 2.06821 D1 2.94610 0.00004 0.02329 0.00085 0.02422 2.97031 D2 0.15386 -0.00009 -0.01655 -0.00161 -0.01823 0.13563 D3 -0.22563 0.00011 0.02749 0.00089 0.02845 -0.19718 D4 -3.01787 -0.00002 -0.01236 -0.00157 -0.01399 -3.03186 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.019668 0.001800 NO RMS Displacement 0.006817 0.001200 NO Predicted change in Energy=-3.358551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002143 -0.003768 0.003240 2 7 0 0.020020 -0.055658 1.365833 3 1 0 0.884121 0.034443 1.879197 4 1 0 -0.783163 -0.449122 1.838148 5 8 0 -0.969727 -0.273673 -0.691347 6 1 0 0.964553 0.337926 -0.418095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363697 0.000000 3 H 2.073297 1.009125 0.000000 4 H 2.044977 1.011434 1.736478 0.000000 5 O 1.224676 2.293276 3.184240 2.542427 0.000000 6 H 1.104767 2.056562 2.318646 2.960504 2.046987 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157875 0.392297 0.001461 2 7 0 -1.088515 -0.160016 -0.032189 3 1 0 -1.912337 0.404174 0.113891 4 1 0 -1.167572 -1.163706 0.064538 5 8 0 1.202836 -0.246354 0.004840 6 1 0 0.129574 1.496699 -0.000590 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5398145 11.2393752 9.7425547 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8273366362 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000024 0.000083 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=1744924. 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(RHF) = -168.927945143 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875474402D-01 E2= -0.6164367984D-01 alpha-beta T2 = 0.1045427737D+00 E2= -0.3432404006D+00 beta-beta T2 = 0.1875474402D-01 E2= -0.6164367984D-01 ANorm= 0.1068668453D+01 E2 = -0.4665277602D+00 EUMP2 = -0.16939447290283D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.87D-06 Max=5.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.15D-06 Max=1.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.59D-07 Max=4.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-07 Max=9.44D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.09D-08 Max=1.84D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.19D-09 Max=2.71D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.64D-10 Max=3.13D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.63D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075765 0.000010077 -0.000143889 2 7 0.000004686 -0.000071247 0.000092219 3 1 0.000020379 0.000027775 0.000012598 4 1 0.000012777 0.000029566 0.000005661 5 8 0.000045583 0.000012275 0.000000439 6 1 -0.000007660 -0.000008445 0.000032973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143889 RMS 0.000050558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111414 RMS 0.000040594 Search for a local minimum. Step number 7 out of a maximum of 25 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 4 5 6 7 DE= -4.47D-06 DEPred=-3.36D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 5.0454D-01 1.3361D-01 Trust test= 1.33D+00 RLast= 4.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51508 R2 0.00662 0.92874 R3 -0.00106 0.00032 0.33194 R4 0.00984 -0.00920 -0.00164 0.46581 R5 -0.00097 -0.00409 -0.00021 0.02326 0.44395 A1 0.00904 -0.00215 -0.00070 0.00093 -0.00282 A2 -0.00174 0.00083 0.00036 -0.00460 -0.00161 A3 -0.00483 0.00017 0.00024 0.00361 0.00412 A4 0.01084 -0.00150 0.00010 -0.00935 -0.00275 A5 0.01615 -0.00419 0.00035 -0.01664 -0.00670 A6 -0.00474 0.00830 -0.00050 0.00786 0.00552 D1 0.00755 -0.00323 -0.00072 0.00254 0.00119 D2 -0.00502 0.00043 -0.00060 -0.00421 -0.00355 D3 0.00854 -0.00172 0.00057 0.00369 0.00374 D4 -0.00402 0.00194 0.00069 -0.00305 -0.00099 A1 A2 A3 A4 A5 A1 0.25260 A2 -0.00121 0.16047 A3 -0.00266 -0.00044 0.16210 A4 -0.00027 0.00099 -0.00057 0.14883 A5 -0.00195 0.00176 -0.00040 -0.00790 0.15179 A6 0.00661 -0.00026 -0.00323 -0.01394 0.00100 D1 0.00030 0.00005 0.00080 -0.00708 -0.00903 D2 0.00156 -0.00032 0.00067 0.00508 0.00487 D3 -0.00217 0.00048 -0.00040 -0.00782 -0.00835 D4 -0.00091 0.00011 -0.00052 0.00434 0.00555 A6 D1 D2 D3 D4 A6 0.10712 D1 -0.00427 0.03954 D2 0.00423 0.02316 0.03643 D3 -0.00483 -0.02313 -0.01106 0.02877 D4 0.00367 -0.01761 -0.01969 0.01892 0.03874 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.02192 0.09323 0.12418 0.15993 Eigenvalues --- 0.16167 0.22476 0.33193 0.42883 0.48039 Eigenvalues --- 0.51824 0.92918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.68527334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21124 -0.20778 0.07568 -0.06359 -0.01555 Iteration 1 RMS(Cart)= 0.00211249 RMS(Int)= 0.00008194 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00008137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57701 0.00011 -0.00045 0.00023 -0.00022 2.57679 R2 2.31430 -0.00004 0.00007 -0.00006 0.00002 2.31432 R3 2.08771 -0.00002 0.00002 -0.00008 -0.00006 2.08764 R4 1.90697 0.00003 -0.00018 0.00010 -0.00008 1.90689 R5 1.91133 -0.00002 -0.00013 -0.00004 -0.00017 1.91116 A1 2.17574 0.00006 0.00003 0.00030 0.00033 2.17607 A2 1.96213 -0.00006 0.00004 -0.00041 -0.00037 1.96175 A3 2.14501 0.00000 -0.00003 0.00010 0.00007 2.14508 A4 2.11313 -0.00001 0.00128 0.00005 0.00115 2.11428 A5 2.06121 0.00002 0.00147 0.00003 0.00132 2.06253 A6 2.06821 0.00000 0.00080 0.00040 0.00101 2.06922 D1 2.97031 0.00002 0.00640 0.00113 0.00755 2.97786 D2 0.13563 -0.00002 -0.00501 -0.00069 -0.00573 0.12990 D3 -0.19718 0.00002 0.00785 0.00084 0.00871 -0.18848 D4 -3.03186 -0.00002 -0.00357 -0.00098 -0.00457 -3.03643 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006081 0.001800 NO RMS Displacement 0.002111 0.001200 NO Predicted change in Energy=-3.324974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002044 -0.004051 0.003018 2 7 0 0.020879 -0.058876 1.365365 3 1 0 0.883851 0.036625 1.879567 4 1 0 -0.783372 -0.448629 1.838742 5 8 0 -0.970047 -0.272569 -0.691812 6 1 0 0.964593 0.337647 -0.417905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363579 0.000000 3 H 2.073807 1.009081 0.000000 4 H 2.045582 1.011342 1.736885 0.000000 5 O 1.224685 2.293377 3.185048 2.543530 0.000000 6 H 1.104733 2.056180 2.318515 2.960754 2.047003 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157906 0.392156 0.001400 2 7 0 -1.088464 -0.159998 -0.030786 3 1 0 -1.913079 0.404595 0.108814 4 1 0 -1.168528 -1.163908 0.061781 5 8 0 1.203016 -0.246269 0.004628 6 1 0 0.129288 1.496517 -0.000519 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5848286 11.2374895 9.7410042 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8269588796 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000006 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1744924. 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(RHF) = -168.927951459 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875393933D-01 E2= -0.6164406933D-01 alpha-beta T2 = 0.1045345978D+00 E2= -0.3432336933D+00 beta-beta T2 = 0.1875393933D-01 E2= -0.6164406933D-01 ANorm= 0.1068663874D+01 E2 = -0.4665218319D+00 EUMP2 = -0.16939447329072D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.16D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.84D-06 Max=6.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.56D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.96D-08 Max=9.37D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.16D-09 Max=2.67D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.62D-10 Max=3.13D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.57D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027669 0.000002483 -0.000087935 2 7 -0.000011653 -0.000029281 0.000038638 3 1 0.000013672 0.000011418 -0.000001262 4 1 -0.000016391 0.000003713 0.000015870 5 8 0.000033955 0.000008110 0.000035070 6 1 0.000008086 0.000003557 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087935 RMS 0.000028255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053569 RMS 0.000021317 Search for a local minimum. Step number 8 out of a maximum of 25 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 4 5 6 7 8 DE= -3.88D-07 DEPred=-3.32D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50934 R2 0.01056 0.92931 R3 -0.00093 -0.00174 0.33309 R4 0.01024 -0.00908 -0.00101 0.45567 R5 -0.00124 -0.00708 0.00191 0.01840 0.44475 A1 0.00588 0.00361 -0.00285 0.00061 -0.00656 A2 -0.00043 -0.00352 0.00242 -0.00236 0.00260 A3 -0.00618 -0.00066 0.00123 0.00309 0.00559 A4 0.01458 -0.00095 -0.00150 -0.00788 -0.00450 A5 0.01298 -0.00190 -0.00017 -0.01716 -0.00780 A6 0.00475 0.00546 -0.00134 0.01324 0.00645 D1 0.00577 -0.00188 -0.00076 0.00233 0.00098 D2 -0.00339 -0.00108 -0.00045 -0.00339 -0.00283 D3 0.00640 0.00033 0.00026 0.00267 0.00272 D4 -0.00276 0.00113 0.00057 -0.00306 -0.00110 A1 A2 A3 A4 A5 A1 0.25589 A2 -0.00476 0.16408 A3 -0.00520 0.00144 0.16286 A4 0.00473 -0.00237 -0.00147 0.14857 A5 -0.00102 0.00086 -0.00123 -0.00444 0.15248 A6 0.01057 -0.00213 -0.00330 -0.01978 0.00432 D1 -0.00016 0.00017 0.00032 -0.00608 -0.00884 D2 0.00180 -0.00032 0.00119 0.00389 0.00490 D3 -0.00218 0.00020 -0.00110 -0.00613 -0.00819 D4 -0.00022 -0.00028 -0.00024 0.00384 0.00554 A6 D1 D2 D3 D4 A6 0.09487 D1 -0.00364 0.03923 D2 0.00290 0.02357 0.03602 D3 -0.00330 -0.02354 -0.01061 0.02831 D4 0.00324 -0.01731 -0.02006 0.01934 0.03849 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.02189 0.09335 0.11655 0.15852 Eigenvalues --- 0.16265 0.23212 0.33318 0.43073 0.46976 Eigenvalues --- 0.51171 0.92994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.32594415D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41664 -0.24699 -0.29525 0.28672 -0.16112 Iteration 1 RMS(Cart)= 0.00125893 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57679 0.00005 -0.00007 -0.00001 -0.00008 2.57671 R2 2.31432 -0.00005 0.00000 -0.00004 -0.00005 2.31427 R3 2.08764 0.00001 -0.00001 0.00004 0.00003 2.08767 R4 1.90689 0.00001 -0.00003 -0.00001 -0.00005 1.90684 R5 1.91116 0.00002 -0.00007 0.00004 -0.00003 1.91113 A1 2.17607 -0.00001 0.00006 -0.00006 0.00000 2.17607 A2 1.96175 0.00000 -0.00009 0.00002 -0.00007 1.96168 A3 2.14508 0.00001 0.00004 0.00005 0.00009 2.14517 A4 2.11428 -0.00001 0.00055 0.00002 0.00056 2.11484 A5 2.06253 0.00002 0.00089 -0.00008 0.00081 2.06334 A6 2.06922 0.00000 0.00049 0.00017 0.00066 2.06989 D1 2.97786 0.00001 0.00432 0.00020 0.00452 2.98238 D2 0.12990 -0.00001 -0.00330 -0.00026 -0.00356 0.12635 D3 -0.18848 0.00001 0.00483 0.00034 0.00517 -0.18331 D4 -3.03643 -0.00001 -0.00278 -0.00013 -0.00291 -3.03934 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-6.388004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002054 -0.004216 0.002874 2 7 0 0.021375 -0.060839 1.365095 3 1 0 0.883677 0.037900 1.879761 4 1 0 -0.783594 -0.448309 1.839096 5 8 0 -0.970226 -0.271941 -0.691956 6 1 0 0.964661 0.337554 -0.417894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363535 0.000000 3 H 2.074064 1.009057 0.000000 4 H 2.046013 1.011328 1.737195 0.000000 5 O 1.224661 2.293315 3.185387 2.544043 0.000000 6 H 1.104746 2.056102 2.318528 2.961077 2.047043 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157951 0.392146 0.001367 2 7 0 -1.088396 -0.159999 -0.029934 3 1 0 -1.913443 0.404866 0.105792 4 1 0 -1.169029 -1.164083 0.060050 5 8 0 1.203037 -0.246273 0.004503 6 1 0 0.129242 1.496518 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5941834 11.2375373 9.7406581 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8273063076 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1744924. 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(RHF) = -168.927956066 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875327727D-01 E2= -0.6164400165D-01 alpha-beta T2 = 0.1045296283D+00 E2= -0.3432292888D+00 beta-beta T2 = 0.1875327727D-01 E2= -0.6164400165D-01 ANorm= 0.1068660930D+01 E2 = -0.4665172921D+00 EUMP2 = -0.16939447335841D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726371. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.48D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.95D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.82D-06 Max=6.09D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.89D-08 Max=9.32D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-08 Max=1.90D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.14D-09 Max=2.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.61D-10 Max=3.12D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.54D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005812 -0.000000027 -0.000004022 2 7 0.000001145 -0.000000642 0.000001378 3 1 0.000003659 0.000000676 0.000004301 4 1 -0.000001312 0.000000036 -0.000000822 5 8 0.000001300 -0.000000085 -0.000000530 6 1 0.000001020 0.000000042 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000002254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005387 RMS 0.000002289 Search for a local minimum. Step number 9 out of a maximum of 25 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 4 5 6 7 8 9 DE= -6.77D-08 DEPred=-6.39D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49582 R2 0.01805 0.92658 R3 -0.00096 -0.00251 0.33354 R4 0.00884 -0.00276 -0.00259 0.44757 R5 -0.00175 -0.00548 0.00179 0.01065 0.44030 A1 0.00367 0.00694 -0.00389 0.00274 -0.00735 A2 0.00386 -0.00810 0.00343 -0.00329 0.00354 A3 -0.00601 -0.00182 0.00164 -0.00004 0.00485 A4 0.02216 -0.00398 -0.00197 -0.00541 -0.00400 A5 0.01448 -0.00178 -0.00074 -0.01734 -0.00850 A6 0.01614 -0.00347 -0.00016 0.01648 0.01038 D1 0.00414 -0.00159 -0.00051 0.00201 0.00144 D2 -0.00229 -0.00164 -0.00053 -0.00238 -0.00251 D3 0.00529 0.00097 0.00030 0.00172 0.00239 D4 -0.00115 0.00093 0.00028 -0.00268 -0.00157 A1 A2 A3 A4 A5 A1 0.25749 A2 -0.00660 0.16497 A3 -0.00676 0.00238 0.16352 A4 0.00757 -0.00497 -0.00194 0.14532 A5 -0.00013 -0.00023 -0.00230 -0.00199 0.15823 A6 0.01157 -0.00095 -0.00021 -0.02842 0.00502 D1 -0.00071 0.00119 0.00083 -0.00567 -0.00846 D2 0.00216 -0.00126 0.00092 0.00353 0.00471 D3 -0.00245 0.00101 -0.00089 -0.00571 -0.00789 D4 0.00042 -0.00144 -0.00080 0.00348 0.00529 A6 D1 D2 D3 D4 A6 0.08393 D1 -0.00305 0.03909 D2 0.00171 0.02370 0.03584 D3 -0.00232 -0.02368 -0.01041 0.02809 D4 0.00244 -0.01717 -0.02017 0.01946 0.03836 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.02190 0.09327 0.11406 0.15806 Eigenvalues --- 0.16332 0.23565 0.33370 0.43258 0.45651 Eigenvalues --- 0.49733 0.92760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.40793608D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01016 0.02592 -0.04146 0.00595 -0.00057 Iteration 1 RMS(Cart)= 0.00006133 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57671 0.00000 0.00000 0.00001 0.00000 2.57671 R2 2.31427 0.00000 0.00000 0.00000 0.00000 2.31427 R3 2.08767 0.00000 0.00000 0.00001 0.00000 2.08767 R4 1.90684 0.00001 0.00001 0.00000 0.00001 1.90685 R5 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A1 2.17607 0.00000 0.00001 0.00000 0.00001 2.17608 A2 1.96168 0.00000 -0.00002 0.00001 -0.00001 1.96167 A3 2.14517 0.00000 0.00001 -0.00001 0.00000 2.14517 A4 2.11484 0.00000 0.00003 0.00002 0.00005 2.11489 A5 2.06334 0.00000 0.00003 -0.00001 0.00002 2.06336 A6 2.06989 0.00000 0.00003 0.00000 0.00003 2.06992 D1 2.98238 0.00000 0.00021 0.00000 0.00021 2.98259 D2 0.12635 0.00000 -0.00016 -0.00002 -0.00018 0.12617 D3 -0.18331 0.00000 0.00024 0.00001 0.00025 -0.18306 D4 -3.03934 0.00000 -0.00013 -0.00001 -0.00014 -3.03948 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.620169D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2247 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0091 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0113 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.6798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.396 -DE/DX = 0.0 ! ! A3 A(5,1,6) 122.9091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1715 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.2208 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.5958 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.8779 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 7.2391 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -10.5027 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -174.1416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002054 -0.004216 0.002874 2 7 0 0.021375 -0.060839 1.365095 3 1 0 0.883677 0.037900 1.879761 4 1 0 -0.783594 -0.448309 1.839096 5 8 0 -0.970226 -0.271941 -0.691956 6 1 0 0.964661 0.337554 -0.417894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363535 0.000000 3 H 2.074064 1.009057 0.000000 4 H 2.046013 1.011328 1.737195 0.000000 5 O 1.224661 2.293315 3.185387 2.544043 0.000000 6 H 1.104746 2.056102 2.318528 2.961077 2.047043 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157951 0.392146 0.001367 2 7 0 -1.088396 -0.159999 -0.029934 3 1 0 -1.913443 0.404866 0.105792 4 1 0 -1.169029 -1.164083 0.060050 5 8 0 1.203037 -0.246273 0.004503 6 1 0 0.129242 1.496518 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5941834 11.2375373 9.7406581 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53350 -15.59842 -11.36004 -1.37362 -1.21379 Alpha occ. eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59984 -0.56208 Alpha occ. eigenvalues -- -0.42966 -0.41344 Alpha virt. eigenvalues -- 0.19659 0.21663 0.25369 0.31036 0.42594 Alpha virt. eigenvalues -- 0.53397 0.75294 0.75942 0.85900 0.92173 Alpha virt. eigenvalues -- 0.95375 0.96641 1.06556 1.11708 1.15419 Alpha virt. eigenvalues -- 1.18230 1.30773 1.33688 1.45323 1.51106 Alpha virt. eigenvalues -- 1.64220 1.72617 1.78320 1.97616 2.07586 Alpha virt. eigenvalues -- 2.15169 2.17670 2.34099 2.44840 2.57569 Alpha virt. eigenvalues -- 2.64047 2.81293 2.96068 3.01372 3.26720 Alpha virt. eigenvalues -- 3.36555 4.15353 4.27128 4.58538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256844 0.263706 -0.014117 -0.011047 0.586758 0.405028 2 N 0.263706 7.185884 0.314206 0.306542 -0.085602 -0.101471 3 H -0.014117 0.314206 0.317696 -0.012594 0.002149 0.003449 4 H -0.011047 0.306542 -0.012594 0.306599 0.005995 0.004453 5 O 0.586758 -0.085602 0.002149 0.005995 8.110787 -0.047548 6 H 0.405028 -0.101471 0.003449 0.004453 -0.047548 0.582375 Mulliken charges: 1 1 C 0.512828 2 N -0.883265 3 H 0.389212 4 H 0.400051 5 O -0.572539 6 H 0.153713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666541 2 N -0.094002 5 O -0.572539 Electronic spatial extent (au): = 147.0010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0441 Y= 1.1903 Z= 0.4242 Tot= 4.2369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2149 YY= -14.7060 ZZ= -18.6303 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0312 YY= 2.4777 ZZ= -1.4466 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0156 YYY= -1.9204 ZZZ= 0.4037 XYY= -2.9231 XXY= 1.1703 XXZ= 1.2703 XZZ= 1.4917 YZZ= -0.0577 YYZ= 0.2944 XYZ= 0.0463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6459 YYYY= -30.5753 ZZZZ= -15.9673 XXXY= -2.7796 XXXZ= -2.5128 YYYX= 3.3057 YYYZ= -0.2620 ZZZX= -0.6145 ZZZY= -0.0762 XXYY= -22.3464 XXZZ= -24.2918 YYZZ= -8.8622 XXYZ= 0.0619 YYXZ= -0.4363 ZZXY= -0.3141 N-N= 7.082730630764D+01 E-N=-5.391558071647D+02 KE= 1.683324287391D+02 B after Tr= -0.004931 0.011696 -0.005745 Rot= 0.999934 0.010492 0.003739 -0.002677 Ang= 1.31 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.36353471 B2=1.0090568 B3=1.01132785 B4=1.22466063 B5=1.1047464 A1=121.17147855 A2=118.2208247 A3=124.67982157 A4=112.39601882 D1=-163.63880819 D2=170.8779065 D3=-10.50274965 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-31G(d)\C1H3N1O1\ZDANOVSKAIA\11-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Formamide\\0,1\C, 0.0003551608,0.0007404451,0.003139276\N,0.0196764719,-0.0558824766,1.3 653607841\H,0.8819786483,0.0428565992,1.8800268724\H,-0.7852924539,-0. 4433521712,1.8393610885\O,-0.9719252261,-0.2669848356,-0.6916899734\H, 0.9629621358,0.3425104006,-0.4176287387\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-168.9279561\MP2=-169.3944734\RMSD=2.336e-09\RMSF=2.254e-06\D ipole=0.90467,0.0414733,1.1929617\PG=C01 [X(C1H3N1O1)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:38:12 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" --------- Formamide --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0020539694,-0.0042161899,0.0028737466 N,0,0.0213752805,-0.0608391116,1.3650952547 H,0,0.8836774569,0.0378999641,1.879761343 H,0,-0.7835936453,-0.4483088062,1.8390955591 O,0,-0.9702264175,-0.2719414706,-0.6919555028 H,0,0.9646609444,0.3375537656,-0.4178942681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2247 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1047 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0091 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0113 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.6798 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.396 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 122.9091 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1715 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 118.2208 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 118.5958 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 170.8779 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 7.2391 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -10.5027 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -174.1416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.002054 -0.004216 0.002874 2 7 0 0.021375 -0.060839 1.365095 3 1 0 0.883677 0.037900 1.879761 4 1 0 -0.783594 -0.448309 1.839096 5 8 0 -0.970226 -0.271941 -0.691956 6 1 0 0.964661 0.337554 -0.417894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363535 0.000000 3 H 2.074064 1.009057 0.000000 4 H 2.046013 1.011328 1.737195 0.000000 5 O 1.224661 2.293315 3.185387 2.544043 0.000000 6 H 1.104746 2.056102 2.318528 2.961077 2.047043 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157951 0.392146 0.001367 2 7 0 -1.088396 -0.159999 -0.029934 3 1 0 -1.913443 0.404866 0.105792 4 1 0 -1.169029 -1.164083 0.060050 5 8 0 1.203037 -0.246273 0.004503 6 1 0 0.129242 1.496518 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5941834 11.2375373 9.7406581 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8273063076 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/200415/Gau-1264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1744924. 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(RHF) = -168.927956066 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Disk-based method using ON**2 memory for 9 occupieds at a time. Permanent disk used for amplitudes= 267930 words. Estimated scratch disk usage= 2790842 words. Actual scratch disk usage= 2790842 words. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875327725D-01 E2= -0.6164400160D-01 alpha-beta T2 = 0.1045296282D+00 E2= -0.3432292886D+00 beta-beta T2 = 0.1875327725D-01 E2= -0.6164400160D-01 ANorm= 0.1068660930D+01 E2 = -0.4665172918D+00 EUMP2 = -0.16939447335806D+03 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1726032. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 21. 18 vectors produced by pass 0 Test12= 2.23D-15 4.76D-09 XBig12= 6.93D+00 1.83D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.23D-15 4.76D-09 XBig12= 3.79D-01 1.79D-01. 18 vectors produced by pass 2 Test12= 2.23D-15 4.76D-09 XBig12= 9.94D-03 3.09D-02. 18 vectors produced by pass 3 Test12= 2.23D-15 4.76D-09 XBig12= 9.34D-05 1.66D-03. 18 vectors produced by pass 4 Test12= 2.23D-15 4.76D-09 XBig12= 5.39D-07 1.64D-04. 18 vectors produced by pass 5 Test12= 2.23D-15 4.76D-09 XBig12= 2.18D-09 9.63D-06. 12 vectors produced by pass 6 Test12= 2.23D-15 4.76D-09 XBig12= 9.27D-12 5.76D-07. 3 vectors produced by pass 7 Test12= 2.23D-15 4.76D-09 XBig12= 3.76D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 123 with 21 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 438048 In DefCFB: NBatch= 1 ICI= 12 ICA= 39 LFMax= 20 Large arrays: LIAPS= 4869072 LIARS= 2506140 words. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 33352049 LASXX= 647817 LTotXX= 647817 LenRXX= 647817 LTotAB= 687492 MaxLAS= 811512 LenRXY= 811512 NonZer= 1295634 LenScr= 2590720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4050049 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875327725D-01 E2= -0.6164400160D-01 alpha-beta T2 = 0.1045296282D+00 E2= -0.3432292886D+00 beta-beta T2 = 0.1875327725D-01 E2= -0.6164400160D-01 ANorm= 0.1511314780D+01 E2 = -0.4665172918D+00 EUMP2 = -0.16939447335806D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=1.48D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.46D-03 Max=3.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.95D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.82D-06 Max=6.09D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.89D-08 Max=9.32D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-08 Max=1.90D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.14D-09 Max=2.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.61D-10 Max=3.12D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.54D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. R2 and R3 integrals will be kept in memory, NReq= 2579602. DD1Dir will call FoFMem 1 times, MxPair= 156 NAB= 78 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53350 -15.59842 -11.36004 -1.37362 -1.21379 Alpha occ. eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59984 -0.56208 Alpha occ. eigenvalues -- -0.42966 -0.41344 Alpha virt. eigenvalues -- 0.19659 0.21663 0.25369 0.31036 0.42594 Alpha virt. eigenvalues -- 0.53397 0.75294 0.75942 0.85900 0.92173 Alpha virt. eigenvalues -- 0.95375 0.96641 1.06556 1.11708 1.15419 Alpha virt. eigenvalues -- 1.18230 1.30773 1.33688 1.45323 1.51106 Alpha virt. eigenvalues -- 1.64220 1.72617 1.78320 1.97616 2.07586 Alpha virt. eigenvalues -- 2.15169 2.17670 2.34099 2.44840 2.57569 Alpha virt. eigenvalues -- 2.64047 2.81293 2.96068 3.01372 3.26720 Alpha virt. eigenvalues -- 3.36555 4.15353 4.27128 4.58538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256844 0.263706 -0.014117 -0.011047 0.586758 0.405028 2 N 0.263706 7.185884 0.314206 0.306542 -0.085602 -0.101471 3 H -0.014117 0.314206 0.317696 -0.012594 0.002149 0.003449 4 H -0.011047 0.306542 -0.012594 0.306599 0.005995 0.004453 5 O 0.586758 -0.085602 0.002149 0.005995 8.110787 -0.047548 6 H 0.405028 -0.101471 0.003449 0.004453 -0.047548 0.582375 Mulliken charges: 1 1 C 0.512828 2 N -0.883265 3 H 0.389212 4 H 0.400051 5 O -0.572539 6 H 0.153713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666541 2 N -0.094002 5 O -0.572539 APT charges: 1 1 C 1.002483 2 N -0.765571 3 H 0.244800 4 H 0.241481 5 O -0.669105 6 H -0.054088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.948395 2 N -0.279290 5 O -0.669105 Electronic spatial extent (au): = 147.0010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0441 Y= 1.1903 Z= 0.4242 Tot= 4.2369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2149 YY= -14.7060 ZZ= -18.6303 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0312 YY= 2.4777 ZZ= -1.4466 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0156 YYY= -1.9204 ZZZ= 0.4037 XYY= -2.9231 XXY= 1.1703 XXZ= 1.2703 XZZ= 1.4917 YZZ= -0.0577 YYZ= 0.2944 XYZ= 0.0463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6459 YYYY= -30.5753 ZZZZ= -15.9673 XXXY= -2.7796 XXXZ= -2.5128 YYYX= 3.3057 YYYZ= -0.2620 ZZZX= -0.6145 ZZZY= -0.0762 XXYY= -22.3464 XXZZ= -24.2918 YYZZ= -8.8622 XXYZ= 0.0619 YYXZ= -0.4363 ZZXY= -0.3141 N-N= 7.082730630764D+01 E-N=-5.391558070711D+02 KE= 1.683324287003D+02 Exact polarizability: 28.664 -1.066 20.991 0.004 0.023 9.626 Approx polarizability: 22.872 -2.351 17.119 0.066 0.021 9.453 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0365 -1.8856 -1.4343 -0.0010 -0.0004 0.0007 Low frequencies --- 191.2355 566.3497 648.2879 Diagonal vibrational polarizability: 24.9045993 1.8982594 206.0308368 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 -- 191.2355 566.3497 648.2879 Red. masses -- 1.2233 2.4146 1.2428 Frc consts -- 0.0264 0.4563 0.3077 IR Inten -- 305.2233 11.1356 29.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.20 -0.02 0.00 -0.02 -0.10 2 7 0.02 0.00 0.13 0.15 -0.02 0.02 -0.02 0.02 0.05 3 1 -0.11 0.03 -0.84 -0.15 -0.48 0.07 0.02 -0.05 0.57 4 1 -0.09 -0.04 -0.51 0.74 -0.08 -0.16 -0.05 -0.05 -0.78 5 8 0.00 0.00 -0.02 -0.18 -0.11 0.01 0.02 0.01 0.06 6 1 -0.02 0.00 0.03 0.13 0.19 -0.06 -0.01 -0.03 -0.21 4 5 6 A A A Frequencies -- 1052.6243 1079.9353 1308.8334 Red. masses -- 1.5576 1.6969 2.8144 Frc consts -- 1.0168 1.1660 2.8406 IR Inten -- 0.7614 4.1937 99.3118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.20 -0.04 -0.01 0.06 0.18 0.27 -0.01 2 7 -0.05 0.02 -0.03 0.17 -0.05 -0.01 -0.12 -0.19 0.00 3 1 -0.19 -0.18 -0.04 0.56 0.49 0.07 0.02 0.04 0.04 4 1 0.10 -0.01 -0.14 -0.43 0.00 -0.12 -0.81 -0.14 -0.05 5 8 0.04 -0.01 -0.05 -0.11 0.02 -0.02 0.00 -0.05 0.00 6 1 0.09 0.00 -0.92 -0.29 0.00 -0.32 0.29 0.28 0.02 7 8 9 A A A Frequencies -- 1455.6363 1655.3779 1837.4255 Red. masses -- 1.2033 1.2428 6.8086 Frc consts -- 1.5022 2.0066 13.5435 IR Inten -- 4.1245 64.0850 323.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.02 0.05 0.01 0.55 -0.22 0.00 2 7 -0.01 0.03 0.00 -0.10 -0.06 0.01 -0.13 0.00 0.01 3 1 -0.10 -0.09 0.01 0.37 0.64 -0.06 -0.07 0.12 -0.06 4 1 -0.02 0.03 0.02 0.64 -0.13 -0.09 0.44 -0.07 -0.03 5 8 0.06 -0.07 0.00 0.04 -0.03 0.00 -0.29 0.17 0.00 6 1 -0.98 0.07 0.00 -0.02 0.07 -0.01 -0.49 -0.23 0.00 10 11 12 A A A Frequencies -- 3048.9769 3628.9221 3769.3964 Red. masses -- 1.0883 1.0462 1.1050 Frc consts -- 5.9609 8.1174 9.2501 IR Inten -- 99.6404 53.2514 52.3846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.05 0.03 -0.01 -0.04 0.08 0.00 3 1 0.00 -0.02 0.00 -0.53 0.37 0.08 0.62 -0.43 -0.10 4 1 0.00 -0.01 0.00 -0.06 -0.76 0.06 -0.06 -0.64 0.06 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 1.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.860686 160.599351 185.279186 X 0.999799 0.019020 -0.006333 Y -0.019047 0.999809 -0.004273 Z 0.006250 0.004393 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.48397 0.53932 0.46748 Rotational constants (GHZ): 72.59418 11.23754 9.74066 Zero-point vibrational energy 121080.0 (Joules/Mol) 28.93882 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 275.14 814.85 932.74 1514.49 1553.78 (Kelvin) 1883.12 2094.33 2381.72 2643.64 4386.79 5221.20 5423.31 Zero-point correction= 0.046117 (Hartree/Particle) Thermal correction to Energy= 0.049916 Thermal correction to Enthalpy= 0.050860 Thermal correction to Gibbs Free Energy= 0.021467 Sum of electronic and zero-point Energies= -169.348356 Sum of electronic and thermal Energies= -169.344557 Sum of electronic and thermal Enthalpies= -169.343613 Sum of electronic and thermal Free Energies= -169.373006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.323 10.766 61.863 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.231 Vibrational 29.545 4.805 3.293 Vibration 1 0.634 1.852 2.216 Vibration 2 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.133588D-09 -9.874233 -22.736261 Total V=0 0.217794D+12 11.338046 26.106817 Vib (Bot) 0.115557D-20 -20.937206 -48.209697 Vib (Bot) 1 0.104609D+01 0.019570 0.045063 Vib (Bot) 2 0.272729D+00 -0.564269 -1.299277 Vib (V=0) 0.188397D+01 0.275074 0.633381 Vib (V=0) 1 0.165944D+01 0.219963 0.506483 Vib (V=0) 2 0.106954D+01 0.029199 0.067233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118737D+08 7.074585 16.289833 Rotational 0.973617D+04 3.988388 9.183603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005816 -0.000000027 -0.000004024 2 7 0.000001145 -0.000000642 0.000001376 3 1 0.000003660 0.000000676 0.000004301 4 1 -0.000001312 0.000000036 -0.000000821 5 8 0.000001303 -0.000000084 -0.000000527 6 1 0.000001020 0.000000041 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005816 RMS 0.000002255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005387 RMS 0.000002289 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48163 R2 0.06789 0.83496 R3 0.01460 0.02919 0.32936 R4 0.00201 -0.00122 0.00010 0.49052 R5 0.00605 -0.00201 -0.00050 -0.00353 0.48521 A1 0.01730 0.02991 -0.01467 0.00707 -0.00758 A2 0.01368 -0.04284 0.01457 -0.00391 0.00698 A3 -0.03093 0.01294 0.00011 -0.00314 0.00062 A4 0.01158 0.00369 0.00044 0.00329 -0.01009 A5 0.00481 -0.00084 0.00229 -0.00840 0.00805 A6 -0.01299 -0.00305 -0.00255 0.00580 0.00277 D1 0.00470 -0.00052 -0.00027 0.00144 0.00151 D2 -0.00662 0.00077 -0.00056 -0.00218 -0.00195 D3 0.00667 0.00005 0.00010 0.00230 0.00227 D4 -0.00465 0.00134 -0.00020 -0.00132 -0.00119 A1 A2 A3 A4 A5 A1 0.17127 A2 -0.08540 0.12361 A3 -0.08581 -0.03819 0.12397 A4 0.02226 -0.01543 -0.00685 0.08345 A5 -0.02475 0.02001 0.00474 -0.04170 0.08105 A6 0.00230 -0.00411 0.00179 -0.04014 -0.03771 D1 -0.00044 -0.00006 -0.00061 0.00108 -0.00119 D2 0.00017 -0.00144 0.00030 0.00188 -0.00212 D3 0.00060 0.00057 -0.00030 0.00012 -0.00092 D4 0.00121 -0.00081 0.00060 0.00093 -0.00185 A6 D1 D2 D3 D4 A6 0.07492 D1 0.00087 0.03144 D2 0.00026 0.02831 0.02822 D3 -0.00001 -0.01900 -0.01581 0.02066 D4 -0.00062 -0.02212 -0.01591 0.02385 0.03007 ITU= 0 Eigenvalues --- 0.00151 0.01764 0.09074 0.10708 0.11618 Eigenvalues --- 0.15828 0.25764 0.33380 0.47264 0.48755 Eigenvalues --- 0.49367 0.85362 Angle between quadratic step and forces= 81.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006729 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57671 0.00000 0.00000 0.00000 0.00000 2.57671 R2 2.31427 0.00000 0.00000 0.00000 0.00000 2.31427 R3 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R4 1.90684 0.00001 0.00000 0.00001 0.00001 1.90685 R5 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A1 2.17607 0.00000 0.00000 0.00000 0.00000 2.17608 A2 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A3 2.14517 0.00000 0.00000 0.00000 0.00000 2.14517 A4 2.11484 0.00000 0.00000 0.00006 0.00006 2.11490 A5 2.06334 0.00000 0.00000 0.00001 0.00001 2.06336 A6 2.06989 0.00000 0.00000 0.00003 0.00003 2.06992 D1 2.98238 0.00000 0.00000 0.00023 0.00023 2.98261 D2 0.12635 0.00000 0.00000 -0.00020 -0.00020 0.12615 D3 -0.18331 0.00000 0.00000 0.00027 0.00027 -0.18303 D4 -3.03934 0.00000 0.00000 -0.00016 -0.00016 -3.03950 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.803484D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3635 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2247 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0091 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0113 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.6798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.396 -DE/DX = 0.0 ! ! A3 A(5,1,6) 122.9091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1715 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.2208 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.5958 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.8779 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 7.2391 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -10.5027 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:38:25 2018.