Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/353826/Gau-13909.inp" -scrdir="/scratch/webmo-13362/353826/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13910. 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 30-Mar-2019 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=6GB ------------------------------------------ #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; ------------------- CH3ON formamide MP2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.20333 B2 1.36466 B3 1.01875 B4 1.01991 B5 1.11296 A1 122.41312 A2 115.28933 A3 120.84499 A4 123.87059 D1 -10. D2 -170. D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 estimate D2E/DX2 ! ! R2 R(1,3) 1.3647 estimate D2E/DX2 ! ! R3 R(1,6) 1.113 estimate D2E/DX2 ! ! R4 R(3,4) 1.0188 estimate D2E/DX2 ! ! R5 R(3,5) 1.0199 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.4131 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.8706 estimate D2E/DX2 ! ! A3 A(3,1,6) 113.7163 estimate D2E/DX2 ! ! A4 A(1,3,4) 115.2893 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.845 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.6927 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -10.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -170.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 170.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 10.0 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 8 0 0.000000 0.000000 1.203334 3 7 0 1.152056 0.000000 -0.731487 4 1 0 2.005689 0.159950 -0.198966 5 1 0 1.131276 0.152055 -1.739783 6 1 0 -0.924090 0.000000 -0.620275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203334 0.000000 3 N 1.364663 2.251836 0.000000 4 H 2.021870 2.452513 1.018750 0.000000 5 H 2.080806 3.156715 1.019909 1.771660 0.000000 6 H 1.112962 2.044381 2.079123 2.964236 2.345411 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 -0.165612 0.403356 -0.000533 2 8 0 -1.174280 -0.252833 0.003838 3 7 0 1.075388 -0.163087 -0.037509 4 1 0 1.097312 -1.172429 0.098874 5 1 0 1.912177 0.400662 0.111434 6 1 0 -0.149292 1.515911 0.024743 --------------------------------------------------------------------- Rotational constants (GHZ): 69.9561305 11.6508184 10.0028895 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 71.3942258407 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= 5.26D-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=1744923. 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) = -168.928098163 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0032 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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1855299735D-01 E2= -0.6140126445D-01 alpha-beta T2 = 0.1036051085D+00 E2= -0.3420681983D+00 beta-beta T2 = 0.1855299735D-01 E2= -0.6140126445D-01 ANorm= 0.1068040778D+01 E2 = -0.4648707272D+00 EUMP2 = -0.16939296888998D+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=9.72D-03 Max=1.37D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.34D-03 Max=3.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-03 Max=7.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-04 Max=3.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.47D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.28D-05 Max=2.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.80D-06 Max=6.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.90D-07 Max=4.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.85D-08 Max=6.22D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.60D-08 Max=8.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.91D-10 Max=2.50D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.51D-11 Max=3.07D-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 -- -20.53398 -15.59461 -11.35684 -1.38899 -1.20757 Alpha occ. eigenvalues -- -0.83887 -0.74303 -0.66418 -0.60466 -0.56748 Alpha occ. eigenvalues -- -0.43102 -0.41338 Alpha virt. eigenvalues -- 0.19975 0.21932 0.25403 0.30990 0.42528 Alpha virt. eigenvalues -- 0.53395 0.75053 0.75865 0.86615 0.91993 Alpha virt. eigenvalues -- 0.96828 0.97804 1.06176 1.11056 1.14753 Alpha virt. eigenvalues -- 1.18068 1.30432 1.33705 1.45010 1.50941 Alpha virt. eigenvalues -- 1.64360 1.71449 1.78034 1.98410 2.09194 Alpha virt. eigenvalues -- 2.14898 2.17766 2.36106 2.46993 2.58391 Alpha virt. eigenvalues -- 2.65873 2.80799 2.97041 3.01583 3.28698 Alpha virt. eigenvalues -- 3.37553 4.14942 4.28289 4.57710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249166 0.599265 0.271961 -0.013711 -0.014116 0.402496 2 O 0.599265 8.091157 -0.096279 0.007726 0.002496 -0.047361 3 N 0.271961 -0.096279 7.190985 0.305044 0.310506 -0.098829 4 H -0.013711 0.007726 0.305044 0.308913 -0.011016 0.004577 5 H -0.014116 0.002496 0.310506 -0.011016 0.322107 0.004129 6 H 0.402496 -0.047361 -0.098829 0.004577 0.004129 0.583900 Mulliken charges: 1 1 C 0.504940 2 O -0.557003 3 N -0.883388 4 H 0.398469 5 H 0.385894 6 H 0.151088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.656029 2 O -0.557003 3 N -0.099025 Electronic spatial extent (au): = 144.4322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7778 Y= 1.2332 Z= 0.5398 Tot= 4.0105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2770 YY= -14.6694 ZZ= -18.5990 XY= -1.0672 XZ= 0.8934 YZ= -0.1868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0952 YY= 2.5124 ZZ= -1.4172 XY= -1.0672 XZ= 0.8934 YZ= -0.1868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0365 YYY= -1.9861 ZZZ= 0.4964 XYY= 2.6198 XXY= 1.4921 XXZ= 1.4470 XZZ= -1.5885 YZZ= -0.0746 YYZ= 0.4772 XYZ= -0.1644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.6509 YYYY= -31.3104 ZZZZ= -15.9772 XXXY= 3.3872 XXXZ= 2.7916 YYYX= -3.0488 YYYZ= -0.4097 ZZZX= 0.7343 ZZZY= -0.1639 XXYY= -22.2923 XXZZ= -23.6767 YYZZ= -8.9939 XXYZ= -0.0724 YYXZ= 0.5713 ZZXY= 0.3480 N-N= 7.139422584075D+01 E-N=-5.403427706715D+02 KE= 1.683873414492D+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 0.001642027 0.002851137 -0.032223300 2 8 -0.006610718 -0.000622102 0.037707011 3 7 0.000482924 0.001240608 -0.009444647 4 1 -0.003105207 -0.001348801 -0.007259351 5 1 0.003271423 -0.000332324 0.009608077 6 1 0.004319551 -0.001788519 0.001612209 ------------------------------------------------------------------- Cartesian Forces: Max 0.037707011 RMS 0.012467271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037707011 RMS 0.011022610 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 1.03165 R2 0.00000 0.52016 R3 0.00000 0.00000 0.32288 R4 0.00000 0.00000 0.00000 0.44538 R5 0.00000 0.00000 0.00000 0.00000 0.44353 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 0.02159 D2 0.00000 0.00000 0.02159 D3 0.00000 0.00000 0.00000 0.02159 D4 0.00000 0.00000 0.00000 0.00000 0.02159 ITU= 0 Eigenvalues --- 0.02159 0.02159 0.02622 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.32288 0.44353 0.44538 Eigenvalues --- 0.52016 1.03165 RFO step: Lambda=-3.10336451D-03 EMin= 2.15921583D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04024793 RMS(Int)= 0.00132152 Iteration 2 RMS(Cart)= 0.00120397 RMS(Int)= 0.00059444 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00059444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27397 0.03771 0.00000 0.03644 0.03644 2.31041 R2 2.57884 0.00435 0.00000 0.00832 0.00832 2.58716 R3 2.10319 -0.00449 0.00000 -0.01376 -0.01376 2.08943 R4 1.92516 -0.00661 0.00000 -0.01473 -0.01473 1.91042 R5 1.92735 -0.00961 0.00000 -0.02153 -0.02153 1.90582 A1 2.13651 0.01077 0.00000 0.04828 0.04696 2.18347 A2 2.16195 -0.00426 0.00000 -0.01725 -0.01858 2.14337 A3 1.98472 -0.00651 0.00000 -0.03103 -0.03235 1.95237 A4 2.01218 0.00414 0.00000 0.02636 0.02628 2.03846 A5 2.10914 0.00116 0.00000 0.00810 0.00803 2.11717 A6 2.10648 -0.00487 0.00000 -0.02880 -0.02888 2.07760 D1 -0.17453 -0.00043 0.00000 -0.01846 -0.01840 -0.19293 D2 -2.96706 -0.00076 0.00000 -0.02990 -0.02985 -2.99691 D3 2.96706 0.00189 0.00000 0.07544 0.07540 3.04246 D4 0.17453 0.00155 0.00000 0.06401 0.06394 0.23848 Item Value Threshold Converged? Maximum Force 0.037707 0.000450 NO RMS Force 0.011023 0.000300 NO Maximum Displacement 0.079541 0.001800 NO RMS Displacement 0.040177 0.001200 NO Predicted change in Energy=-1.585608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003529 0.027448 0.010222 2 8 0 -0.042091 -0.002439 1.231623 3 7 0 1.151581 0.009110 -0.735417 4 1 0 2.021034 0.141077 -0.236756 5 1 0 1.131347 0.159727 -1.732419 6 1 0 -0.900469 -0.022917 -0.624429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222618 0.000000 3 N 1.369064 2.300920 0.000000 4 H 2.035739 2.536379 1.010953 0.000000 5 H 2.079968 3.191990 1.008517 1.740372 0.000000 6 H 1.105681 2.045033 2.055298 2.951670 2.321481 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 -0.159772 0.388985 0.016089 2 8 0 -1.205549 -0.244163 -0.000347 3 7 0 1.093522 -0.159456 -0.036868 4 1 0 1.157732 -1.161623 0.079598 5 1 0 1.918283 0.403579 0.104084 6 1 0 -0.127646 1.493630 -0.019364 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1356060 11.1721733 9.7051679 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 70.7625382331 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-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000049 0.000668 Ang= -0.08 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=1744923. 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) = -168.927571494 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0036 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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876717064D-01 E2= -0.6164385592D-01 alpha-beta T2 = 0.1046357183D+00 E2= -0.3433214121D+00 beta-beta T2 = 0.1876717064D-01 E2= -0.6164385592D-01 ANorm= 0.1068723566D+01 E2 = -0.4666091239D+00 EUMP2 = -0.16939418061820D+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=3.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=7.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.48D-04 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-05 Max=3.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.48D-05 Max=2.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.16D-06 Max=5.13D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.86D-06 Max=1.22D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.98D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.42D-08 Max=6.15D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-08 Max=1.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-09 Max=3.49D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.25D-10 Max=3.76D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.79D-11 Max=4.74D-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 -0.000228854 -0.008855452 -0.007543265 2 8 0.001565023 0.003499948 0.002123586 3 7 -0.002942437 0.001768663 0.006655699 4 1 0.001863197 -0.000111031 -0.001468600 5 1 -0.000013099 0.000947661 -0.000269773 6 1 -0.000243830 0.002750211 0.000502353 ------------------------------------------------------------------- Cartesian Forces: Max 0.008855452 RMS 0.003536731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629040 RMS 0.002305101 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-03 DEPred=-1.59D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0756D-01 Trust test= 7.64D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.90954 R2 0.02315 0.53113 R3 0.01396 -0.00284 0.32129 R4 0.00944 -0.00669 -0.00102 0.44621 R5 0.02189 -0.00792 -0.00246 -0.00049 0.44053 A1 -0.01657 0.01204 0.00178 -0.00156 0.00079 A2 -0.01278 -0.00684 0.00158 0.00394 0.00456 A3 -0.01993 -0.01139 0.00247 0.00638 0.00729 A4 -0.04019 -0.00334 0.00473 0.00661 0.00989 A5 0.00984 0.00392 -0.00120 -0.00261 -0.00318 A6 0.02388 -0.00086 -0.00278 -0.00302 -0.00518 D1 -0.03023 -0.00728 0.00362 0.00649 0.00861 D2 -0.03310 -0.00826 0.00397 0.00720 0.00950 D3 0.02439 0.00763 -0.00294 -0.00580 -0.00738 D4 0.02152 0.00666 -0.00260 -0.00509 -0.00649 A1 A2 A3 A4 A5 A1 0.25291 A2 -0.00710 0.16425 A3 -0.01150 0.00706 0.17173 A4 -0.01181 0.00240 0.00426 0.15459 A5 0.00469 -0.00246 -0.00411 -0.00089 0.16139 A6 0.00536 0.00029 0.00028 0.00525 -0.00054 D1 -0.01164 0.00468 0.00792 -0.00067 -0.00247 D2 -0.01291 0.00530 0.00895 -0.00053 -0.00281 D3 0.01041 -0.00484 -0.00812 -0.00071 0.00265 D4 0.00914 -0.00422 -0.00709 -0.00058 0.00231 A6 D1 D2 D3 D4 A6 0.15620 D1 0.00281 0.02514 D2 0.00301 0.00412 0.02637 D3 -0.00185 -0.00434 -0.00498 0.02650 D4 -0.00165 -0.00377 -0.00432 0.00427 0.02531 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02092 0.02556 0.03026 0.14575 0.16000 Eigenvalues --- 0.16189 0.24350 0.32135 0.44011 0.44625 Eigenvalues --- 0.53308 0.91893 RFO step: Lambda=-1.16703993D-03 EMin= 2.09180876D-02 Quartic linear search produced a step of -0.17257. Iteration 1 RMS(Cart)= 0.03427892 RMS(Int)= 0.00293063 Iteration 2 RMS(Cart)= 0.00214309 RMS(Int)= 0.00221010 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00221010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00221010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31041 0.00198 -0.00629 0.02221 0.01592 2.32633 R2 2.58716 -0.00363 -0.00144 -0.00109 -0.00253 2.58463 R3 2.08943 -0.00021 0.00237 -0.00828 -0.00591 2.08352 R4 1.91042 0.00086 0.00254 -0.00670 -0.00415 1.90627 R5 1.90582 0.00041 0.00372 -0.01137 -0.00765 1.89817 A1 2.18347 -0.00263 -0.00810 0.01987 0.00684 2.19031 A2 2.14337 0.00090 0.00321 -0.00234 -0.00408 2.13929 A3 1.95237 0.00223 0.00558 -0.00314 -0.00249 1.94988 A4 2.03846 0.00290 -0.00454 0.02879 0.02428 2.06274 A5 2.11717 -0.00152 -0.00139 -0.00415 -0.00552 2.11165 A6 2.07760 -0.00140 0.00498 -0.02416 -0.01916 2.05844 D1 -0.19293 0.00323 0.00317 0.10823 0.11120 -0.08173 D2 -2.99691 0.00351 0.00515 0.11108 0.11604 -2.88087 D3 3.04246 -0.00274 -0.01301 -0.06071 -0.07352 2.96894 D4 0.23848 -0.00246 -0.01104 -0.05786 -0.06869 0.16979 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.101306 0.001800 NO RMS Displacement 0.034261 0.001200 NO Predicted change in Energy=-6.425400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004866 -0.026161 0.009489 2 8 0 -0.053404 0.025941 1.238047 3 7 0 1.153199 0.001347 -0.732970 4 1 0 2.028498 0.142119 -0.251699 5 1 0 1.125867 0.178000 -1.721403 6 1 0 -0.894095 -0.009240 -0.628640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.231043 0.000000 3 N 1.367725 2.311148 0.000000 4 H 2.047345 2.562646 1.008754 0.000000 5 H 2.072272 3.189380 1.004466 1.725126 0.000000 6 H 1.102553 2.047564 2.049978 2.950685 2.304221 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 -0.156952 0.388374 -0.023653 2 8 0 -1.212554 -0.243869 0.014284 3 7 0 1.096535 -0.158754 -0.033358 4 1 0 1.180513 -1.159197 0.064865 5 1 0 1.907335 0.402597 0.157535 6 1 0 -0.121446 1.488587 0.038750 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3363915 11.0797960 9.6443861 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 70.5975762038 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= 5.64D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000036 -0.000154 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=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) = -168.926485152 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0037 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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1883551575D-01 E2= -0.6172355660D-01 alpha-beta T2 = 0.1049714939D+00 E2= -0.3437230652D+00 beta-beta T2 = 0.1883551575D-01 E2= -0.6172355660D-01 ANorm= 0.1068944585D+01 E2 = -0.4671701784D+00 EUMP2 = -0.16939365533059D+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=1726373. 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=1.48D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.51D-03 Max=3.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-03 Max=8.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.60D-04 Max=3.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.69D-05 Max=4.37D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.81D-05 Max=2.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-05 Max=1.11D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.53D-07 Max=4.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-07 Max=9.25D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.87D-09 Max=2.94D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.01D-10 Max=3.37D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.71D-11 Max=3.00D-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 0.000273393 0.015942945 0.005751391 2 8 0.002922835 -0.006414078 -0.010442408 3 7 -0.002555750 -0.004290692 0.007526338 4 1 0.002076889 0.000209304 0.001729357 5 1 -0.001112200 -0.000292066 -0.004435191 6 1 -0.001605167 -0.005155413 -0.000129487 ------------------------------------------------------------------- Cartesian Forces: Max 0.015942945 RMS 0.005701649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010831149 RMS 0.004492826 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.25D-04 DEPred=-6.43D-04 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.93D-01 DXMaxT set to 2.04D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95229 R2 0.03106 0.52050 R3 0.00882 -0.00366 0.32191 R4 0.00142 -0.00440 -0.00010 0.44654 R5 0.00689 -0.00723 -0.00069 0.00124 0.44480 A1 -0.00737 0.00291 0.00080 0.00010 0.00065 A2 -0.01557 -0.00432 0.00188 0.00352 0.00467 A3 -0.02756 -0.00498 0.00330 0.00537 0.00773 A4 -0.03442 0.00516 0.00396 0.00320 0.00574 A5 0.01000 -0.00095 -0.00116 -0.00110 -0.00184 A6 0.01781 -0.00549 -0.00201 -0.00078 -0.00205 D1 -0.00470 0.00290 0.00049 -0.00001 -0.00191 D2 -0.00406 0.00284 0.00041 -0.00004 -0.00233 D3 -0.00018 -0.00138 0.00006 0.00021 0.00252 D4 0.00046 -0.00145 -0.00001 0.00018 0.00210 A1 A2 A3 A4 A5 A1 0.24519 A2 -0.00498 0.16367 A3 -0.00613 0.00560 0.16803 A4 -0.00391 0.00016 -0.00157 0.15080 A5 0.00033 -0.00124 -0.00097 0.00214 0.15940 A6 0.00092 0.00157 0.00363 0.00658 -0.00199 D1 -0.00125 0.00164 -0.00017 -0.00058 -0.00016 D2 -0.00154 0.00196 0.00006 -0.00012 -0.00038 D3 0.00112 -0.00211 -0.00084 -0.00129 0.00075 D4 0.00083 -0.00179 -0.00061 -0.00083 0.00052 A6 D1 D2 D3 D4 A6 0.15605 D1 0.00076 0.03790 D2 0.00054 0.01887 0.04338 D3 0.00035 -0.01699 -0.01956 0.03897 D4 0.00013 -0.01443 -0.01663 0.01481 0.03421 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02134 0.02554 0.08959 0.14295 0.16016 Eigenvalues --- 0.16084 0.22797 0.32189 0.44392 0.44671 Eigenvalues --- 0.51986 0.95691 RFO step: Lambda=-1.51247849D-04 EMin= 2.13420452D-02 Quartic linear search produced a step of -0.65069. Iteration 1 RMS(Cart)= 0.02331476 RMS(Int)= 0.00106661 Iteration 2 RMS(Cart)= 0.00097871 RMS(Int)= 0.00052150 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00052150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32633 -0.01083 -0.01036 -0.00151 -0.01187 2.31446 R2 2.58463 -0.00404 0.00165 -0.00708 -0.00544 2.57919 R3 2.08352 0.00130 0.00385 0.00064 0.00449 2.08801 R4 1.90627 0.00266 0.00270 0.00299 0.00570 1.91197 R5 1.89817 0.00434 0.00498 0.00349 0.00847 1.90664 A1 2.19031 -0.00363 -0.00445 -0.01350 -0.01679 2.17352 A2 2.13929 0.00124 0.00266 0.00199 0.00582 2.14511 A3 1.94988 0.00325 0.00162 0.01150 0.01429 1.96417 A4 2.06274 -0.00003 -0.01580 0.01274 -0.00306 2.05968 A5 2.11165 -0.00077 0.00359 -0.00735 -0.00376 2.10789 A6 2.05844 0.00099 0.01247 -0.00390 0.00856 2.06700 D1 -0.08173 -0.00531 -0.07236 0.00742 -0.06495 -0.14668 D2 -2.88087 -0.00612 -0.07550 0.00317 -0.07235 -2.95322 D3 2.96894 0.00534 0.04784 0.00761 0.05546 3.02440 D4 0.16979 0.00453 0.04469 0.00336 0.04807 0.21786 Item Value Threshold Converged? Maximum Force 0.010831 0.000450 NO RMS Force 0.004493 0.000300 NO Maximum Displacement 0.066114 0.001800 NO RMS Displacement 0.023432 0.001200 NO Predicted change in Energy=-2.844364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001619 0.008825 0.005327 2 8 0 -0.040209 0.010136 1.229371 3 7 0 1.151741 0.007534 -0.729539 4 1 0 2.027991 0.138210 -0.240882 5 1 0 1.128317 0.168826 -1.725239 6 1 0 -0.904528 -0.021526 -0.626214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224760 0.000000 3 N 1.364848 2.293051 0.000000 4 H 2.045372 2.540768 1.011769 0.000000 5 H 2.071209 3.181251 1.008950 1.735991 0.000000 6 H 1.104928 2.047253 2.059068 2.962037 2.318738 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 -0.158175 0.393262 0.001635 2 8 0 -1.202179 -0.247110 0.005384 3 7 0 1.088866 -0.160223 -0.035171 4 1 0 1.166685 -1.163562 0.069392 5 1 0 1.909278 0.404570 0.125803 6 1 0 -0.131544 1.497864 -0.001880 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2778946 11.2442863 9.7437103 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 70.8135413601 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000040 -0.000576 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000075 -0.000423 Ang= -0.05 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) = -168.927893072 A.U. after 11 cycles NFock= 11 Conv=0.34D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1876046000D-01 E2= -0.6164453705D-01 alpha-beta T2 = 0.1045917934D+00 E2= -0.3432860184D+00 beta-beta T2 = 0.1876046000D-01 E2= -0.6164453705D-01 ANorm= 0.1068696736D+01 E2 = -0.4665750925D+00 EUMP2 = -0.16939446816458D+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=8.11D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.14D-05 Max=3.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.52D-05 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.93D-06 Max=5.75D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.18D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.67D-07 Max=4.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=9.50D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-08 Max=1.75D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.26D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.69D-10 Max=3.14D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.81D-11 Max=3.23D-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 0.000852084 -0.000175698 0.000563073 2 8 -0.000332521 0.000012027 -0.000200521 3 7 -0.000769074 0.000102240 0.000136860 4 1 -0.000284443 -0.000002636 -0.000091830 5 1 0.000244357 -0.000029334 -0.000357446 6 1 0.000289596 0.000093400 -0.000050136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852084 RMS 0.000351057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667425 RMS 0.000320111 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 Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.88D-04 DEPred=-2.84D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 3.4272D-01 2.2795D-01 Trust test= 1.01D+00 RLast= 7.60D-02 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96123 R2 0.04547 0.50678 R3 0.00964 -0.00759 0.32174 R4 -0.00005 -0.00688 0.00077 0.44884 R5 -0.00150 -0.00482 0.00046 0.00197 0.44600 A1 -0.00183 0.00414 -0.00173 -0.00478 0.00014 A2 -0.01514 -0.00867 0.00228 0.00563 0.00567 A3 -0.02766 -0.01033 0.00498 0.01031 0.00835 A4 -0.03627 0.01233 0.00628 0.00564 0.00247 A5 0.00971 0.00060 -0.00226 -0.00382 -0.00148 A6 0.01976 -0.01037 -0.00311 -0.00142 -0.00030 D1 -0.00130 0.00516 0.00098 0.00065 -0.00387 D2 0.00053 0.00469 0.00080 0.00065 -0.00444 D3 -0.00340 -0.00260 -0.00007 0.00000 0.00384 D4 -0.00157 -0.00307 -0.00025 0.00000 0.00327 A1 A2 A3 A4 A5 A1 0.25458 A2 -0.00996 0.16532 A3 -0.01672 0.01011 0.17910 A4 -0.00704 0.00377 0.00503 0.15039 A5 0.00587 -0.00391 -0.00729 -0.00122 0.16301 A6 0.00101 0.00027 0.00180 0.00805 -0.00123 D1 -0.00238 0.00292 0.00263 0.00029 -0.00188 D2 -0.00290 0.00328 0.00315 0.00128 -0.00236 D3 0.00160 -0.00276 -0.00239 -0.00193 0.00178 D4 0.00109 -0.00241 -0.00187 -0.00094 0.00131 A6 D1 D2 D3 D4 A6 0.15477 D1 0.00051 0.03779 D2 -0.00002 0.01882 0.04339 D3 0.00074 -0.01654 -0.01905 0.03826 D4 0.00021 -0.01392 -0.01608 0.01416 0.03358 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02158 0.02536 0.08759 0.14052 0.16019 Eigenvalues --- 0.16366 0.24929 0.32198 0.44510 0.44953 Eigenvalues --- 0.50552 0.96841 RFO step: Lambda=-5.84578966D-06 EMin= 2.15764479D-02 Quartic linear search produced a step of -0.02033. Iteration 1 RMS(Cart)= 0.00168080 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31446 -0.00019 -0.00008 -0.00019 -0.00027 2.31419 R2 2.57919 -0.00051 0.00016 -0.00124 -0.00108 2.57811 R3 2.08801 -0.00021 0.00003 -0.00062 -0.00059 2.08742 R4 1.91197 -0.00029 -0.00003 -0.00052 -0.00055 1.91142 R5 1.90664 0.00034 -0.00002 0.00086 0.00085 1.90749 A1 2.17352 0.00067 0.00020 0.00241 0.00262 2.17614 A2 2.14511 -0.00012 -0.00004 -0.00008 -0.00010 2.14501 A3 1.96417 -0.00055 -0.00024 -0.00224 -0.00247 1.96170 A4 2.05968 -0.00023 -0.00043 -0.00062 -0.00105 2.05863 A5 2.10789 0.00038 0.00019 0.00215 0.00234 2.11022 A6 2.06700 -0.00012 0.00022 -0.00075 -0.00054 2.06646 D1 -0.14668 0.00004 -0.00094 0.00146 0.00052 -0.14616 D2 -2.95322 -0.00002 -0.00089 -0.00098 -0.00186 -2.95509 D3 3.02440 -0.00006 0.00037 -0.00190 -0.00153 3.02287 D4 0.21786 -0.00012 0.00042 -0.00434 -0.00392 0.21394 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-3.044901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002318 0.008363 0.006227 2 8 0 -0.041235 0.009443 1.230069 3 7 0 1.151069 0.008057 -0.729723 4 1 0 2.027073 0.138886 -0.241265 5 1 0 1.128491 0.167752 -1.726152 6 1 0 -0.902785 -0.020496 -0.626333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224618 0.000000 3 N 1.364277 2.293986 0.000000 4 H 2.043997 2.541550 1.011479 0.000000 5 H 2.072392 3.183169 1.009398 1.735850 0.000000 6 H 1.104616 2.046801 2.056653 2.959350 2.317568 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 -0.157938 0.392169 0.001391 2 8 0 -1.202958 -0.246271 0.005333 3 7 0 1.089055 -0.160048 -0.034899 4 1 0 1.166586 -1.163108 0.069744 5 1 0 1.910779 0.404179 0.124163 6 1 0 -0.129458 1.496416 -0.000621 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5253446 11.2346507 9.7407255 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 70.8194562502 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= 5.52D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000004 0.000188 Ang= -0.02 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) = -168.927923388 A.U. after 10 cycles NFock= 10 Conv=0.71D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875771596D-01 E2= -0.6164324875D-01 alpha-beta T2 = 0.1045664325D+00 E2= -0.3432612073D+00 beta-beta T2 = 0.1875771596D-01 E2= -0.6164324875D-01 ANorm= 0.1068682303D+01 E2 = -0.4665477048D+00 EUMP2 = -0.16939447109327D+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=3.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.11D-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=3.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.91D-06 Max=5.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.18D-06 Max=1.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.67D-07 Max=4.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=9.46D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.25D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.67D-10 Max=3.15D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.73D-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 0.000031617 0.000030329 0.000016364 2 8 0.000044828 -0.000036622 -0.000068806 3 7 -0.000115799 0.000136572 0.000009857 4 1 0.000072749 -0.000031744 -0.000037691 5 1 0.000039538 -0.000081424 0.000115383 6 1 -0.000072934 -0.000017112 -0.000035108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136572 RMS 0.000066040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127667 RMS 0.000064383 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 3 2 4 5 DE= -2.93D-06 DEPred=-3.04D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 3.8337D-01 1.9868D-02 Trust test= 9.62D-01 RLast= 6.62D-03 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95508 R2 0.03270 0.48710 R3 0.00775 -0.00342 0.32815 R4 -0.00214 -0.00522 0.00602 0.45206 R5 0.00423 -0.00735 -0.00971 -0.00709 0.46010 A1 0.00441 0.00582 -0.01081 -0.00823 0.01667 A2 -0.01528 -0.00470 0.00657 0.01036 -0.00038 A3 -0.03193 -0.00781 0.01532 0.01823 -0.00779 A4 -0.03544 0.02266 0.01321 0.01140 -0.00992 A5 0.01514 0.00989 -0.00426 -0.00303 0.00156 A6 0.01765 -0.01494 -0.00326 -0.00235 0.00022 D1 -0.00088 0.00575 0.00054 0.00081 -0.00282 D2 -0.00078 -0.00279 -0.00311 -0.00322 0.00234 D3 -0.00323 0.00211 0.00362 0.00319 -0.00246 D4 -0.00312 -0.00643 -0.00003 -0.00084 0.00271 A1 A2 A3 A4 A5 A1 0.25348 A2 -0.01934 0.16822 A3 -0.02781 0.01914 0.19676 A4 -0.01724 0.00873 0.01734 0.15611 A5 -0.00090 -0.00799 -0.00845 -0.00547 0.15594 A6 0.00405 0.00057 0.00021 0.00890 0.00176 D1 -0.00392 0.00180 0.00195 -0.00020 -0.00291 D2 0.00491 0.00081 -0.00460 -0.00174 0.00172 D3 -0.00388 0.00013 0.00455 0.00142 -0.00050 D4 0.00495 -0.00085 -0.00200 -0.00012 0.00413 A6 D1 D2 D3 D4 A6 0.15371 D1 0.00095 0.03759 D2 -0.00098 0.01947 0.04469 D3 0.00102 -0.01693 -0.02091 0.04029 D4 -0.00092 -0.01346 -0.01728 0.01472 0.03250 ITU= 1 1 -1 1 0 Eigenvalues --- 0.02076 0.02365 0.09112 0.13807 0.15870 Eigenvalues --- 0.16184 0.26357 0.33295 0.44661 0.46937 Eigenvalues --- 0.49009 0.96066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.45087240D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96308 0.03692 Iteration 1 RMS(Cart)= 0.00066884 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31419 -0.00007 0.00001 -0.00006 -0.00005 2.31415 R2 2.57811 -0.00005 0.00004 -0.00026 -0.00022 2.57789 R3 2.08742 0.00008 0.00002 0.00015 0.00017 2.08759 R4 1.91142 0.00004 0.00002 0.00001 0.00003 1.91145 R5 1.90749 -0.00013 -0.00003 -0.00019 -0.00022 1.90727 A1 2.17614 -0.00007 -0.00010 0.00001 -0.00008 2.17606 A2 2.14501 0.00002 0.00000 0.00006 0.00007 2.14507 A3 1.96170 0.00005 0.00009 -0.00008 0.00002 1.96171 A4 2.05863 0.00007 0.00004 0.00069 0.00073 2.05936 A5 2.11022 0.00002 -0.00009 0.00068 0.00059 2.11081 A6 2.06646 -0.00006 0.00002 -0.00024 -0.00022 2.06624 D1 -0.14616 0.00001 -0.00002 0.00128 0.00126 -0.14489 D2 -2.95509 -0.00008 0.00007 -0.00249 -0.00242 -2.95751 D3 3.02287 0.00006 0.00006 0.00136 0.00142 3.02429 D4 0.21394 -0.00003 0.00014 -0.00241 -0.00227 0.21168 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-2.587086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002221 0.008570 0.006283 2 8 0 -0.041275 0.009034 1.230103 3 7 0 1.150905 0.009027 -0.729560 4 1 0 2.027310 0.138758 -0.241498 5 1 0 1.128696 0.167070 -1.726144 6 1 0 -0.902927 -0.020454 -0.626360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224593 0.000000 3 N 1.364162 2.293811 0.000000 4 H 2.044341 2.541945 1.011495 0.000000 5 H 2.072528 3.183270 1.009283 1.735651 0.000000 6 H 1.104704 2.046892 2.056634 2.959689 2.317797 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 -0.157960 0.392185 0.001485 2 8 0 -1.202914 -0.246317 0.005232 3 7 0 1.088928 -0.160004 -0.034513 4 1 0 1.167073 -1.163147 0.069011 5 1 0 1.910994 0.404078 0.122551 6 1 0 -0.129485 1.496520 -0.000728 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5274986 11.2357520 9.7412869 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 70.8216224689 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= 5.52D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000004 -0.000017 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) = -168.927931440 A.U. after 9 cycles NFock= 9 Conv=0.75D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875673735D-01 E2= -0.6164270085D-01 alpha-beta T2 = 0.1045602432D+00 E2= -0.3432546905D+00 beta-beta T2 = 0.1875673735D-01 E2= -0.6164270085D-01 ANorm= 0.1068678491D+01 E2 = -0.4665400922D+00 EUMP2 = -0.16939447153209D+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=3.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=8.11D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.90D-06 Max=5.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-06 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.65D-07 Max=4.38D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=9.46D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.24D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.66D-10 Max=3.15D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.72D-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 -0.000009671 -0.000024160 -0.000011786 2 8 0.000019335 -0.000012294 -0.000016614 3 7 0.000002232 0.000137170 0.000015061 4 1 0.000020322 -0.000039612 -0.000001196 5 1 -0.000005256 -0.000064277 0.000020035 6 1 -0.000026962 0.000003172 -0.000005500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137170 RMS 0.000039424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053816 RMS 0.000028596 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 3 2 4 5 6 DE= -4.39D-07 DEPred=-2.59D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.96D-03 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96791 R2 0.04964 0.50377 R3 0.00103 -0.01373 0.33273 R4 -0.00595 -0.01009 0.00790 0.45302 R5 0.01599 0.01116 -0.02022 -0.01087 0.48434 A1 0.00976 0.00905 -0.00905 -0.00832 0.01190 A2 -0.01329 -0.00728 0.00786 0.01044 -0.00516 A3 -0.02592 -0.00589 0.01217 0.01649 -0.00463 A4 -0.03669 0.01977 0.01086 0.01028 -0.00844 A5 0.01446 0.00689 -0.00527 -0.00358 0.00123 A6 0.03805 0.00791 -0.02127 -0.00992 0.03381 D1 0.00714 0.01348 -0.00594 -0.00207 0.00832 D2 -0.00138 -0.00171 -0.00090 -0.00212 0.00046 D3 -0.00343 0.00081 0.00253 0.00262 -0.00195 D4 -0.01195 -0.01438 0.00757 0.00256 -0.00981 A1 A2 A3 A4 A5 A1 0.25225 A2 -0.01873 0.16772 A3 -0.02484 0.01743 0.19374 A4 -0.00977 0.00938 0.01253 0.14308 A5 0.00375 -0.00772 -0.01186 -0.01319 0.15128 A6 0.00984 -0.00495 -0.00150 -0.00511 -0.00855 D1 -0.00098 -0.00036 0.00041 -0.00631 -0.00726 D2 -0.00045 0.00056 -0.00137 0.00716 0.00711 D3 -0.00006 0.00069 0.00256 -0.00453 -0.00404 D4 0.00046 0.00161 0.00078 0.00895 0.01034 A6 D1 D2 D3 D4 A6 0.18155 D1 0.00868 0.03942 D2 0.00739 0.02325 0.03866 D3 -0.00555 -0.01974 -0.01688 0.03762 D4 -0.00684 -0.01432 -0.02306 0.01889 0.03173 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00490 0.02180 0.09251 0.14978 0.16091 Eigenvalues --- 0.17516 0.26079 0.33387 0.45006 0.48482 Eigenvalues --- 0.51343 0.97896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.16027333D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.44434 -2.36979 -0.07455 Iteration 1 RMS(Cart)= 0.00281663 RMS(Int)= 0.00002847 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31415 -0.00002 -0.00013 0.00002 -0.00012 2.31403 R2 2.57789 0.00000 -0.00061 -0.00003 -0.00064 2.57725 R3 2.08759 0.00003 0.00036 -0.00006 0.00031 2.08790 R4 1.91145 0.00001 0.00003 -0.00005 -0.00002 1.91143 R5 1.90727 -0.00003 -0.00047 0.00015 -0.00032 1.90694 A1 2.17606 -0.00004 -0.00001 -0.00001 -0.00002 2.17604 A2 2.14507 0.00001 0.00015 -0.00006 0.00009 2.14516 A3 1.96171 0.00003 -0.00015 0.00009 -0.00005 1.96166 A4 2.05936 0.00003 0.00171 0.00063 0.00229 2.06165 A5 2.11081 0.00000 0.00161 0.00061 0.00217 2.11298 A6 2.06624 0.00000 -0.00057 0.00097 0.00034 2.06659 D1 -0.14489 0.00003 0.00313 0.00355 0.00668 -0.13821 D2 -2.95751 -0.00005 -0.00606 -0.00417 -0.01023 -2.96774 D3 3.02429 0.00004 0.00335 0.00253 0.00589 3.03018 D4 0.21168 -0.00005 -0.00583 -0.00519 -0.01103 0.20065 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008181 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-7.812549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001964 0.009082 0.006546 2 8 0 -0.041578 0.007386 1.230302 3 7 0 1.150400 0.013357 -0.729040 4 1 0 2.028086 0.138175 -0.242020 5 1 0 1.129254 0.164101 -1.726605 6 1 0 -0.903195 -0.020096 -0.626359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224531 0.000000 3 N 1.363823 2.293440 0.000000 4 H 2.045390 2.543294 1.011484 0.000000 5 H 2.073313 3.184133 1.009112 1.735673 0.000000 6 H 1.104868 2.047029 2.056432 2.960603 2.318474 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 -0.158026 0.392148 0.001584 2 8 0 -1.202900 -0.246368 0.004885 3 7 0 1.088601 -0.159899 -0.032732 4 1 0 1.168532 -1.163411 0.065631 5 1 0 1.912112 0.404118 0.115658 6 1 0 -0.129494 1.496645 -0.000748 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5582768 11.2373885 9.7417565 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 70.8263479042 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-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000012 -0.000035 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) = -168.927952165 A.U. after 10 cycles NFock= 10 Conv=0.49D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875405365D-01 E2= -0.6164181661D-01 alpha-beta T2 = 0.1045417132D+00 E2= -0.3432367674D+00 beta-beta T2 = 0.1875405365D-01 E2= -0.6164181661D-01 ANorm= 0.1068667310D+01 E2 = -0.4665204006D+00 EUMP2 = -0.16939447256595D+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=8.13D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-04 Max=3.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=3.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.51D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.85D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.15D-06 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.60D-07 Max=4.25D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-07 Max=9.43D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.10D-08 Max=1.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.19D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.64D-10 Max=3.13D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.65D-11 Max=3.19D-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 -0.000097144 -0.000084969 -0.000136296 2 8 -0.000010180 0.000024685 0.000126953 3 7 0.000232814 0.000112240 -0.000033205 4 1 -0.000080112 -0.000047401 0.000070217 5 1 -0.000101530 -0.000030800 -0.000072338 6 1 0.000056152 0.000026244 0.000044668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232814 RMS 0.000093062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129412 RMS 0.000063594 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 3 2 4 5 6 7 DE= -1.03D-06 DEPred=-7.81D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.8337D-01 5.3350D-02 Trust test= 1.32D+00 RLast= 1.78D-02 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.99830 R2 0.07057 0.51219 R3 -0.01248 -0.02273 0.33909 R4 -0.00801 -0.01145 0.00850 0.45233 R5 0.03055 0.01882 -0.02778 -0.01106 0.49561 A1 -0.00067 0.00155 -0.00355 -0.00606 0.00480 A2 -0.01202 -0.00526 0.00730 0.00964 -0.00477 A3 -0.01377 0.00308 0.00625 0.01420 0.00278 A4 -0.04481 0.01549 0.01469 0.01121 -0.01139 A5 -0.00631 -0.00730 0.00497 -0.00023 -0.01040 A6 0.06832 0.02767 -0.03497 -0.01132 0.04921 D1 0.00815 0.01300 -0.00576 -0.00100 0.00710 D2 0.00163 -0.00191 -0.00226 -0.00269 0.00037 D3 -0.00294 0.00305 0.00212 0.00250 0.00004 D4 -0.00946 -0.01187 0.00562 0.00081 -0.00669 A1 A2 A3 A4 A5 A1 0.25312 A2 -0.01765 0.16705 A3 -0.02612 0.01630 0.19555 A4 -0.00725 0.00877 0.00974 0.14583 A5 0.00771 -0.00705 -0.01671 -0.00757 0.16192 A6 -0.00188 -0.00372 0.01127 -0.01348 -0.03095 D1 -0.00340 0.00064 0.00260 -0.00665 -0.01025 D2 -0.00135 0.00113 -0.00054 0.00628 0.00528 D3 0.00031 0.00002 0.00241 -0.00450 -0.00378 D4 0.00237 0.00052 -0.00073 0.00843 0.01175 A6 D1 D2 D3 D4 A6 0.21104 D1 0.00815 0.03765 D2 0.01034 0.02338 0.03863 D3 -0.00464 -0.01923 -0.01665 0.03739 D4 -0.00245 -0.01190 -0.02299 0.01837 0.02887 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00266 0.02190 0.09071 0.14993 0.16114 Eigenvalues --- 0.20289 0.27019 0.33732 0.45037 0.48683 Eigenvalues --- 0.52986 1.02082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.16014077D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.93791 -6.09495 4.06500 0.09204 Iteration 1 RMS(Cart)= 0.00301512 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31403 0.00013 -0.00001 0.00014 0.00013 2.31415 R2 2.57725 0.00006 -0.00024 -0.00020 -0.00044 2.57681 R3 2.08790 -0.00007 -0.00004 -0.00012 -0.00016 2.08774 R4 1.91143 -0.00004 -0.00011 -0.00012 -0.00023 1.91120 R5 1.90694 0.00007 0.00020 -0.00031 -0.00010 1.90684 A1 2.17604 0.00001 0.00007 0.00000 0.00007 2.17611 A2 2.14516 -0.00001 -0.00008 0.00016 0.00008 2.14524 A3 1.96166 0.00000 0.00006 -0.00016 -0.00010 1.96155 A4 2.06165 -0.00006 0.00150 -0.00006 0.00139 2.06304 A5 2.11298 -0.00006 0.00154 0.00000 0.00150 2.11448 A6 2.06659 0.00013 0.00162 0.00062 0.00220 2.06879 D1 -0.13821 0.00005 0.00765 0.00094 0.00859 -0.12962 D2 -2.96774 0.00000 -0.00959 -0.00122 -0.01082 -2.97855 D3 3.03018 0.00000 0.00565 0.00093 0.00659 3.03677 D4 0.20065 -0.00005 -0.01158 -0.00123 -0.01282 0.18783 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009170 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-1.479996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001864 0.009359 0.006699 2 8 0 -0.041810 0.005802 1.230512 3 7 0 1.150117 0.018210 -0.728704 4 1 0 2.028577 0.137362 -0.241914 5 1 0 1.129264 0.160948 -1.727396 6 1 0 -0.903081 -0.019676 -0.626374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224598 0.000000 3 N 1.363592 2.293333 0.000000 4 H 2.045913 2.543984 1.011363 0.000000 5 H 2.073908 3.185076 1.009056 1.736658 0.000000 6 H 1.104784 2.047062 2.056096 2.960927 2.318469 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 -0.157989 0.392122 0.001431 2 8 0 -1.203005 -0.246292 0.004598 3 7 0 1.088431 -0.159955 -0.030682 4 1 0 1.169053 -1.163866 0.061600 5 1 0 1.913124 0.404621 0.108352 6 1 0 -0.129222 1.496530 -0.000542 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5910303 11.2374933 9.7410447 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 70.8278285780 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-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000007 0.000023 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) = -168.927959090 A.U. after 10 cycles NFock= 10 Conv=0.65D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875306408D-01 E2= -0.6164296671D-01 alpha-beta T2 = 0.1045302912D+00 E2= -0.3432282539D+00 beta-beta T2 = 0.1875306408D-01 E2= -0.6164296671D-01 ANorm= 0.1068661040D+01 E2 = -0.4665141873D+00 EUMP2 = -0.16939447327719D+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=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.82D-06 Max=6.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.55D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.95D-08 Max=9.36D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.15D-09 Max=2.67D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.62D-10 Max=3.12D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.56D-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 -0.000036772 -0.000020658 -0.000081118 2 8 -0.000005983 0.000007657 0.000071795 3 7 0.000107582 0.000031739 -0.000016421 4 1 -0.000023952 -0.000016872 0.000040528 5 1 -0.000047612 -0.000006441 -0.000037252 6 1 0.000006737 0.000004574 0.000022469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107582 RMS 0.000042965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071940 RMS 0.000031149 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 3 2 4 5 6 7 8 DE= -7.11D-07 DEPred=-1.48D-07 R= 4.81D+00 Trust test= 4.81D+00 RLast= 2.02D-02 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98979 R2 0.06866 0.50511 R3 -0.00184 -0.01610 0.33278 R4 0.00055 -0.00712 0.00498 0.45088 R5 0.02419 0.01142 -0.02237 -0.00751 0.49109 A1 -0.00316 0.00180 -0.00475 -0.00727 0.00554 A2 -0.01287 -0.00548 0.00703 0.00906 -0.00472 A3 -0.00988 0.00453 0.00732 0.01574 0.00263 A4 -0.03522 0.02035 0.00908 0.00829 -0.00521 A5 -0.00203 -0.00483 -0.00036 -0.00403 -0.00629 A6 0.04869 0.01340 -0.01994 -0.00259 0.03495 D1 -0.00243 0.00707 -0.00058 0.00110 0.00117 D2 0.00212 -0.00255 -0.00193 -0.00236 -0.00008 D3 -0.00167 0.00450 0.00168 0.00251 0.00106 D4 0.00289 -0.00513 0.00033 -0.00095 -0.00019 A1 A2 A3 A4 A5 A1 0.25365 A2 -0.01692 0.16700 A3 -0.02720 0.01536 0.19736 A4 -0.00750 0.00804 0.01026 0.14253 A5 0.00828 -0.00658 -0.01783 -0.01135 0.15960 A6 -0.00029 -0.00345 0.01051 -0.00236 -0.02085 D1 -0.00218 0.00135 0.00084 -0.00325 -0.00559 D2 -0.00153 0.00116 -0.00012 0.00638 0.00507 D3 0.00001 -0.00025 0.00277 -0.00454 -0.00426 D4 0.00066 -0.00044 0.00181 0.00510 0.00641 A6 D1 D2 D3 D4 A6 0.17829 D1 -0.00352 0.03531 D2 0.00990 0.02289 0.03852 D3 -0.00353 -0.01921 -0.01644 0.03734 D4 0.00989 -0.01004 -0.02239 0.01852 0.02776 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.02191 0.08997 0.14553 0.16063 Eigenvalues --- 0.18495 0.26896 0.33121 0.45087 0.48742 Eigenvalues --- 0.50966 1.00511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54498129D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41661 -0.40628 -0.37081 0.32088 0.03960 Iteration 1 RMS(Cart)= 0.00105412 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31415 0.00007 0.00008 0.00002 0.00010 2.31426 R2 2.57681 0.00004 -0.00007 -0.00002 -0.00008 2.57673 R3 2.08774 -0.00002 -0.00010 0.00004 -0.00006 2.08768 R4 1.91120 0.00000 -0.00008 0.00002 -0.00006 1.91114 R5 1.90684 0.00004 0.00000 0.00001 0.00001 1.90685 A1 2.17611 0.00000 -0.00004 0.00003 -0.00002 2.17609 A2 2.14524 -0.00001 0.00002 -0.00008 -0.00007 2.14518 A3 1.96155 0.00002 0.00005 0.00005 0.00010 1.96165 A4 2.06304 -0.00003 0.00038 -0.00006 0.00031 2.06335 A5 2.11448 -0.00003 0.00034 0.00004 0.00037 2.11484 A6 2.06879 0.00006 0.00102 0.00005 0.00105 2.06984 D1 -0.12962 0.00001 0.00317 0.00001 0.00318 -0.12643 D2 -2.97855 0.00000 -0.00367 -0.00007 -0.00374 -2.98229 D3 3.03677 0.00000 0.00236 0.00013 0.00249 3.03926 D4 0.18783 -0.00001 -0.00448 0.00005 -0.00444 0.18340 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003258 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-6.578856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001847 0.009461 0.006695 2 8 0 -0.041853 0.005293 1.230559 3 7 0 1.150081 0.019933 -0.728634 4 1 0 2.028726 0.137010 -0.241742 5 1 0 1.129219 0.159891 -1.727725 6 1 0 -0.903090 -0.019584 -0.626331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224651 0.000000 3 N 1.363547 2.293329 0.000000 4 H 2.046027 2.544074 1.011329 0.000000 5 H 2.074080 3.185397 1.009062 1.737176 0.000000 6 H 1.104752 2.047045 2.056098 2.961077 2.318525 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 -0.157961 0.392138 0.001367 2 8 0 -1.203042 -0.246272 0.004505 3 7 0 1.088405 -0.159995 -0.029952 4 1 0 1.169060 -1.164072 0.060097 5 1 0 1.913446 0.404869 0.105848 6 1 0 -0.129237 1.496515 -0.000523 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5952929 11.2373891 9.7405780 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 70.8271594851 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-13362/353826/Gau-13910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000002 0.000009 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) = -168.927956270 A.U. after 10 cycles NFock= 10 Conv=0.21D-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= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875326031D-01 E2= -0.6164392185D-01 alpha-beta T2 = 0.1045296895D+00 E2= -0.3432292443D+00 beta-beta T2 = 0.1875326031D-01 E2= -0.6164392185D-01 ANorm= 0.1068660943D+01 E2 = -0.4665170880D+00 EUMP2 = -0.16939447335796D+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=2.68D-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 0.000001617 0.000000137 -0.000014799 2 8 0.000000496 0.000000160 0.000009791 3 7 0.000000627 0.000001983 0.000000222 4 1 -0.000001349 -0.000001325 0.000003557 5 1 -0.000001795 -0.000000438 -0.000001274 6 1 0.000000404 -0.000000516 0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014799 RMS 0.000004410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009766 RMS 0.000003234 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 3 2 4 5 6 7 8 9 DE= -8.08D-08 DEPred=-6.58D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.17D-03 DXMaxT set to 2.28D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95583 R2 0.04048 0.48934 R3 0.00637 -0.00617 0.33183 R4 -0.00167 -0.00559 0.00647 0.45185 R5 0.01510 -0.00061 -0.02192 -0.00975 0.49194 A1 0.01459 0.00840 -0.01131 -0.00910 0.01420 A2 -0.01292 -0.00388 0.00738 0.00964 -0.00546 A3 -0.02868 -0.00381 0.01366 0.01690 -0.00547 A4 -0.02599 0.02571 0.00640 0.00850 -0.00172 A5 0.01997 0.00738 -0.00703 -0.00437 0.00167 A6 0.01358 -0.01167 -0.01043 -0.00347 0.02402 D1 -0.00460 0.00663 0.00014 0.00121 0.00041 D2 0.00213 -0.00443 -0.00219 -0.00279 0.00018 D3 -0.00491 0.00371 0.00277 0.00281 -0.00023 D4 0.00183 -0.00734 0.00045 -0.00118 -0.00046 A1 A2 A3 A4 A5 A1 0.25260 A2 -0.01866 0.16741 A3 -0.02404 0.01670 0.19228 A4 -0.01123 0.00782 0.01451 0.14028 A5 0.00179 -0.00749 -0.00974 -0.01630 0.14875 A6 0.01402 -0.00257 -0.00532 0.00589 -0.00134 D1 -0.00168 0.00139 0.00015 -0.00265 -0.00491 D2 -0.00028 0.00102 -0.00103 0.00634 0.00585 D3 0.00020 -0.00003 0.00210 -0.00367 -0.00304 D4 0.00160 -0.00039 0.00092 0.00531 0.00772 A6 D1 D2 D3 D4 A6 0.14504 D1 -0.00493 0.03515 D2 0.00905 0.02287 0.03859 D3 -0.00602 -0.01936 -0.01658 0.03725 D4 0.00796 -0.01005 -0.02245 0.01844 0.02764 ITU= 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.02169 0.09002 0.12734 0.15901 Eigenvalues --- 0.16268 0.25882 0.33281 0.45032 0.48980 Eigenvalues --- 0.50028 0.96283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.55755373D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08795 -0.08486 -0.01905 0.06928 -0.05332 Iteration 1 RMS(Cart)= 0.00009186 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31426 0.00001 0.00001 0.00001 0.00001 2.31427 R2 2.57673 0.00000 -0.00001 -0.00001 -0.00002 2.57671 R3 2.08768 0.00000 0.00000 0.00000 -0.00001 2.08767 R4 1.91114 0.00000 0.00000 0.00000 0.00000 1.91113 R5 1.90685 0.00000 -0.00001 0.00000 0.00000 1.90685 A1 2.17609 0.00000 -0.00001 -0.00001 -0.00001 2.17608 A2 2.14518 0.00000 0.00000 0.00000 -0.00001 2.14517 A3 1.96165 0.00000 0.00001 0.00001 0.00002 1.96167 A4 2.06335 0.00000 0.00003 -0.00001 0.00002 2.06337 A5 2.11484 0.00000 0.00003 0.00002 0.00005 2.11489 A6 2.06984 0.00000 0.00008 0.00000 0.00008 2.06992 D1 -0.12643 0.00000 0.00027 0.00001 0.00028 -0.12615 D2 -2.98229 0.00000 -0.00033 0.00001 -0.00032 -2.98262 D3 3.03926 0.00000 0.00022 0.00002 0.00024 3.03949 D4 0.18340 0.00000 -0.00037 0.00001 -0.00037 0.18303 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.434772D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2247 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3635 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0113 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0091 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.6809 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.9097 -DE/DX = 0.0 ! ! A3 A(3,1,6) 112.3944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.221 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1716 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5931 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -7.2442 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.8729 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 174.1366 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 10.5078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001847 0.009461 0.006695 2 8 0 -0.041853 0.005293 1.230559 3 7 0 1.150081 0.019933 -0.728634 4 1 0 2.028726 0.137010 -0.241742 5 1 0 1.129219 0.159891 -1.727725 6 1 0 -0.903090 -0.019584 -0.626331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224651 0.000000 3 N 1.363547 2.293329 0.000000 4 H 2.046027 2.544074 1.011329 0.000000 5 H 2.074080 3.185397 1.009062 1.737176 0.000000 6 H 1.104752 2.047045 2.056098 2.961077 2.318525 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 -0.157961 0.392138 0.001367 2 8 0 -1.203042 -0.246272 0.004505 3 7 0 1.088405 -0.159995 -0.029952 4 1 0 1.169060 -1.164072 0.060097 5 1 0 1.913446 0.404869 0.105848 6 1 0 -0.129237 1.496515 -0.000523 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5952929 11.2373891 9.7405780 ********************************************************************** 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 -- -20.53351 -15.59842 -11.36004 -1.37363 -1.21378 Alpha occ. eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59985 -0.56208 Alpha occ. eigenvalues -- -0.42966 -0.41345 Alpha virt. eigenvalues -- 0.19659 0.21663 0.25369 0.31036 0.42594 Alpha virt. eigenvalues -- 0.53397 0.75294 0.75942 0.85900 0.92174 Alpha virt. eigenvalues -- 0.95376 0.96641 1.06556 1.11707 1.15419 Alpha virt. eigenvalues -- 1.18230 1.30772 1.33687 1.45323 1.51100 Alpha virt. eigenvalues -- 1.64220 1.72617 1.78322 1.97617 2.07586 Alpha virt. eigenvalues -- 2.15168 2.17669 2.34098 2.44841 2.57566 Alpha virt. eigenvalues -- 2.64047 2.81294 2.96069 3.01372 3.26720 Alpha virt. eigenvalues -- 3.36555 4.15353 4.27129 4.58539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256837 0.586763 0.263702 -0.011046 -0.014117 0.405029 2 O 0.586763 8.110765 -0.085598 0.005995 0.002149 -0.047548 3 N 0.263702 -0.085598 7.185889 0.306543 0.314206 -0.101474 4 H -0.011046 0.005995 0.306543 0.306606 -0.012596 0.004454 5 H -0.014117 0.002149 0.314206 -0.012596 0.317701 0.003449 6 H 0.405029 -0.047548 -0.101474 0.004454 0.003449 0.582382 Mulliken charges: 1 1 C 0.512831 2 O -0.572525 3 N -0.883268 4 H 0.400045 5 H 0.389209 6 H 0.153708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666540 2 O -0.572525 3 N -0.094015 Electronic spatial extent (au): = 147.0020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0439 Y= 1.1903 Z= 0.4244 Tot= 4.2368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2149 YY= -14.7061 ZZ= -18.6302 XY= -1.1792 XZ= 0.7592 YZ= -0.0823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0312 YY= 2.4776 ZZ= -1.4465 XY= -1.1792 XZ= 0.7592 YZ= -0.0823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0153 YYY= -1.9204 ZZZ= 0.4039 XYY= 2.9230 XXY= 1.1701 XXZ= 1.2710 XZZ= -1.4917 YZZ= -0.0577 YYZ= 0.2947 XYZ= -0.0463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6474 YYYY= -30.5755 ZZZZ= -15.9674 XXXY= 2.7794 XXXZ= 2.5142 YYYX= -3.3056 YYYZ= -0.2622 ZZZX= 0.6149 ZZZY= -0.0763 XXYY= -22.3466 XXZZ= -24.2920 YYZZ= -8.8621 XXYZ= 0.0618 YYXZ= 0.4366 ZZXY= 0.3142 N-N= 7.082715948511D+01 E-N=-5.391554732151D+02 KE= 1.683324157159D+02 B after Tr= 0.021800 -0.013487 -0.012738 Rot= 0.999990 0.000592 -0.003944 0.001763 Ang= 0.50 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.2246514 B2=1.36354689 B3=1.01132914 B4=1.00906199 B5=1.10475208 A1=124.68085468 A2=118.22098307 A3=121.17157544 A4=122.90965288 D1=-7.24415106 D2=-170.87289469 D3=178.47937798 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C1H3N1O1\BESSELMAN\30-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\CH3ON formamide MP2 \\0,1\C,0.0026266546,0.008099453,0.0033866601\O,-0.0410731725,0.003931 8168,1.2272510323\N,1.150861073,0.0185719717,-0.7319419453\H,2.0295053 84,0.1356483859,-0.2450498426\H,1.1299988607,0.1585297622,-1.731032877 5\H,-0.9023104866,-0.020945255,-0.629639677\\Version=EM64L-G09RevD.01\ State=1-A\HF=-168.9279563\MP2=-169.3944734\RMSD=2.071e-09\RMSF=4.410e- 06\Dipole=0.5397476,0.1825795,-1.3851121\PG=C01 [X(C1H3N1O1)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 48.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 09:43:15 2019. 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-13362/353826/Gau-13910.chk" ------------------- CH3ON formamide MP2 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0018470674,0.0094609578,0.0066949876 O,0,-0.0418527596,0.0052933216,1.2305593598 N,0,1.1500814859,0.0199334766,-0.7286336178 H,0,2.0287257969,0.1370098908,-0.2417415151 H,0,1.1292192736,0.1598912671,-1.72772455 H,0,-0.9030900737,-0.0195837501,-0.6263313495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2247 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3635 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0113 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0091 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.6809 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.9097 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 112.3944 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.221 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1716 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5931 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -7.2442 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.8729 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 174.1366 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 10.5078 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 0.001847 0.009461 0.006695 2 8 0 -0.041853 0.005293 1.230559 3 7 0 1.150081 0.019933 -0.728634 4 1 0 2.028726 0.137010 -0.241742 5 1 0 1.129219 0.159891 -1.727725 6 1 0 -0.903090 -0.019584 -0.626331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224651 0.000000 3 N 1.363547 2.293329 0.000000 4 H 2.046027 2.544074 1.011329 0.000000 5 H 2.074080 3.185397 1.009062 1.737176 0.000000 6 H 1.104752 2.047045 2.056098 2.961077 2.318525 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 -0.157961 0.392138 0.001367 2 8 0 -1.203042 -0.246272 0.004505 3 7 0 1.088405 -0.159995 -0.029952 4 1 0 1.169060 -1.164072 0.060097 5 1 0 1.913446 0.404869 0.105848 6 1 0 -0.129237 1.496515 -0.000523 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5952929 11.2373891 9.7405780 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 70.8271594851 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-13362/353826/Gau-13910.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) = -168.927956270 A.U. after 1 cycles NFock= 1 Conv=0.50D-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= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875326029D-01 E2= -0.6164392182D-01 alpha-beta T2 = 0.1045296895D+00 E2= -0.3432292442D+00 beta-beta T2 = 0.1875326029D-01 E2= -0.6164392182D-01 ANorm= 0.1068660943D+01 E2 = -0.4665170878D+00 EUMP2 = -0.16939447335779D+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. 14 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= 3.74D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 125 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= 805306368. 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= 39 Large arrays: LIAPS= 4869072 LIARS= 2506140 words. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 805103985 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 = 0.1875326029D-01 E2= -0.6164392182D-01 alpha-beta T2 = 0.1045296895D+00 E2= -0.3432292442D+00 beta-beta T2 = 0.1875326029D-01 E2= -0.6164392182D-01 ANorm= 0.1511314798D+01 E2 = -0.4665170878D+00 EUMP2 = -0.16939447335779D+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=2.68D-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 -- -20.53351 -15.59842 -11.36004 -1.37363 -1.21378 Alpha occ. eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59985 -0.56208 Alpha occ. eigenvalues -- -0.42966 -0.41345 Alpha virt. eigenvalues -- 0.19659 0.21663 0.25369 0.31036 0.42594 Alpha virt. eigenvalues -- 0.53397 0.75294 0.75942 0.85900 0.92174 Alpha virt. eigenvalues -- 0.95376 0.96641 1.06556 1.11707 1.15419 Alpha virt. eigenvalues -- 1.18230 1.30772 1.33687 1.45323 1.51100 Alpha virt. eigenvalues -- 1.64220 1.72617 1.78322 1.97617 2.07586 Alpha virt. eigenvalues -- 2.15168 2.17669 2.34098 2.44841 2.57566 Alpha virt. eigenvalues -- 2.64047 2.81294 2.96069 3.01372 3.26720 Alpha virt. eigenvalues -- 3.36555 4.15353 4.27129 4.58539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256837 0.586763 0.263702 -0.011046 -0.014117 0.405029 2 O 0.586763 8.110765 -0.085598 0.005995 0.002149 -0.047548 3 N 0.263702 -0.085598 7.185889 0.306543 0.314206 -0.101474 4 H -0.011046 0.005995 0.306543 0.306606 -0.012596 0.004454 5 H -0.014117 0.002149 0.314206 -0.012596 0.317701 0.003449 6 H 0.405029 -0.047548 -0.101474 0.004454 0.003449 0.582382 Mulliken charges: 1 1 C 0.512831 2 O -0.572525 3 N -0.883268 4 H 0.400045 5 H 0.389209 6 H 0.153708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666540 2 O -0.572525 3 N -0.094015 APT charges: 1 1 C 1.002505 2 O -0.669106 3 N -0.765571 4 H 0.241472 5 H 0.244794 6 H -0.054095 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.948410 2 O -0.669106 3 N -0.279304 Electronic spatial extent (au): = 147.0020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0439 Y= 1.1903 Z= 0.4244 Tot= 4.2368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2149 YY= -14.7061 ZZ= -18.6302 XY= -1.1792 XZ= 0.7592 YZ= -0.0823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0312 YY= 2.4776 ZZ= -1.4465 XY= -1.1792 XZ= 0.7592 YZ= -0.0823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0153 YYY= -1.9204 ZZZ= 0.4039 XYY= 2.9230 XXY= 1.1701 XXZ= 1.2710 XZZ= -1.4917 YZZ= -0.0577 YYZ= 0.2947 XYZ= -0.0463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6474 YYYY= -30.5755 ZZZZ= -15.9674 XXXY= 2.7794 XXXZ= 2.5142 YYYX= -3.3056 YYYZ= -0.2622 ZZZX= 0.6149 ZZZY= -0.0763 XXYY= -22.3466 XXZZ= -24.2920 YYZZ= -8.8621 XXYZ= 0.0618 YYXZ= 0.4366 ZZXY= 0.3142 N-N= 7.082715948511D+01 E-N=-5.391554731870D+02 KE= 1.683324157048D+02 Exact polarizability: 28.664 1.066 20.991 -0.004 0.024 9.626 Approx polarizability: 22.872 2.351 17.120 -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 --- -3.2883 -1.3838 0.0008 0.0014 0.0015 1.9203 Low frequencies --- 191.5680 566.3477 648.2791 Diagonal vibrational polarizability: 24.8574763 1.8981182 205.3051316 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 -- 191.5680 566.3477 648.2791 Red. masses -- 1.2233 2.4146 1.2428 Frc consts -- 0.0265 0.4563 0.3077 IR Inten -- 305.2310 11.1343 29.1291 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 8 0.00 0.00 -0.02 0.18 -0.11 0.01 -0.02 0.01 0.06 3 7 -0.02 0.00 0.13 -0.15 -0.02 0.02 0.02 0.02 0.05 4 1 0.09 -0.04 -0.51 -0.74 -0.08 -0.16 0.05 -0.05 -0.78 5 1 0.11 0.03 -0.84 0.15 -0.48 0.07 -0.02 -0.05 0.57 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 -- 1052.6326 1079.9352 1308.8076 Red. masses -- 1.5576 1.6969 2.8145 Frc consts -- 1.0169 1.1660 2.8406 IR Inten -- 0.7615 4.1976 99.3236 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 8 -0.04 -0.01 -0.05 0.11 0.02 -0.02 0.00 -0.05 0.00 3 7 0.05 0.02 -0.03 -0.17 -0.05 -0.01 0.12 -0.19 0.00 4 1 -0.10 -0.01 -0.14 0.43 0.00 -0.12 0.81 -0.14 -0.05 5 1 0.19 -0.18 -0.04 -0.56 0.49 0.07 -0.02 0.04 0.04 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 -- 1455.6531 1655.3986 1837.4590 Red. masses -- 1.2033 1.2428 6.8092 Frc consts -- 1.5022 2.0065 13.5450 IR Inten -- 4.1232 64.0860 323.5206 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 8 0.06 0.07 0.00 -0.04 -0.03 0.00 -0.29 -0.17 0.00 3 7 -0.01 -0.03 0.00 0.10 -0.06 0.01 -0.13 0.00 -0.01 4 1 -0.02 -0.03 -0.02 -0.64 -0.13 -0.09 0.44 0.07 0.03 5 1 -0.10 0.09 -0.01 -0.37 0.64 -0.06 -0.07 -0.12 0.06 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 -- 3048.9229 3628.8933 3769.3476 Red. masses -- 1.0883 1.0462 1.1050 Frc consts -- 5.9607 8.1173 9.2499 IR Inten -- 99.6489 53.2467 52.3757 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.05 -0.03 0.01 0.04 0.08 0.00 4 1 0.00 0.01 0.00 -0.06 0.76 -0.06 0.06 -0.64 0.06 5 1 0.00 0.02 0.00 -0.53 -0.37 -0.08 -0.62 -0.43 -0.10 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 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.860306 160.601470 185.280709 X 0.999799 -0.019019 0.006336 Y 0.019047 0.999809 -0.004276 Z -0.006254 0.004396 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.48402 0.53931 0.46747 Rotational constants (GHZ): 72.59529 11.23739 9.74058 Zero-point vibrational energy 121081.5 (Joules/Mol) 28.93917 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 275.62 814.85 932.73 1514.50 1553.78 (Kelvin) 1883.08 2094.36 2381.75 2643.69 4386.71 5221.16 5423.24 Zero-point correction= 0.046118 (Hartree/Particle) Thermal correction to Energy= 0.049916 Thermal correction to Enthalpy= 0.050861 Thermal correction to Gibbs Free Energy= 0.021469 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= -169.373005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.323 10.766 61.860 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.231 Vibrational 29.546 4.804 3.290 Vibration 1 0.634 1.852 2.213 Vibration 2 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.133369D-09 -9.874945 -22.737900 Total V=0 0.217565D+12 11.337590 26.105765 Vib (Bot) 0.115367D-20 -20.937919 -48.211340 Vib (Bot) 1 0.104415D+01 0.018763 0.043203 Vib (Bot) 2 0.272730D+00 -0.564266 -1.299272 Vib (V=0) 0.188198D+01 0.274616 0.632326 Vib (V=0) 1 0.165769D+01 0.219504 0.505426 Vib (V=0) 2 0.106955D+01 0.029199 0.067234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118737D+08 7.074585 16.289833 Rotational 0.973620D+04 3.988390 9.183606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001618 0.000000136 -0.000014798 2 8 0.000000496 0.000000160 0.000009790 3 7 0.000000626 0.000001983 0.000000223 4 1 -0.000001349 -0.000001326 0.000003557 5 1 -0.000001795 -0.000000438 -0.000001274 6 1 0.000000404 -0.000000515 0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014798 RMS 0.000004410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009765 RMS 0.000003234 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 0.83501 R2 0.06789 0.48159 R3 0.02919 0.01460 0.32935 R4 -0.00201 0.00605 -0.00050 0.48521 R5 -0.00122 0.00201 0.00010 -0.00353 0.49050 A1 0.02990 0.01730 -0.01467 -0.00758 0.00707 A2 0.01294 -0.03093 0.00011 0.00062 -0.00314 A3 -0.04284 0.01368 0.01457 0.00698 -0.00391 A4 -0.00084 0.00481 0.00229 0.00805 -0.00840 A5 0.00369 0.01158 0.00044 -0.01009 0.00329 A6 -0.00305 -0.01299 -0.00255 0.00277 0.00580 D1 -0.00077 0.00662 0.00056 0.00195 0.00218 D2 0.00052 -0.00470 0.00027 -0.00151 -0.00144 D3 -0.00135 0.00465 0.00020 0.00119 0.00132 D4 -0.00005 -0.00668 -0.00010 -0.00227 -0.00230 A1 A2 A3 A4 A5 A1 0.17127 A2 -0.08581 0.12397 A3 -0.08540 -0.03820 0.12362 A4 -0.02475 0.00474 0.02001 0.08106 A5 0.02226 -0.00685 -0.01543 -0.04170 0.08345 A6 0.00230 0.00179 -0.00411 -0.03772 -0.04015 D1 -0.00017 -0.00030 0.00144 0.00212 -0.00189 D2 0.00044 0.00061 0.00006 0.00119 -0.00108 D3 -0.00121 -0.00061 0.00081 0.00185 -0.00093 D4 -0.00060 0.00030 -0.00057 0.00092 -0.00012 A6 D1 D2 D3 D4 A6 0.07492 D1 -0.00026 0.02822 D2 -0.00087 0.02831 0.03144 D3 0.00062 -0.01591 -0.02213 0.03007 D4 0.00001 -0.01581 -0.01900 0.02385 0.02066 ITU= 0 Eigenvalues --- 0.00151 0.01763 0.09074 0.10708 0.11619 Eigenvalues --- 0.15829 0.25763 0.33379 0.47262 0.48754 Eigenvalues --- 0.49366 0.85366 Angle between quadratic step and forces= 81.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009272 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31426 0.00001 0.00000 0.00002 0.00002 2.31427 R2 2.57673 0.00000 0.00000 -0.00002 -0.00002 2.57671 R3 2.08768 0.00000 0.00000 -0.00001 -0.00001 2.08767 R4 1.91114 0.00000 0.00000 0.00000 0.00000 1.91113 R5 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A1 2.17609 0.00000 0.00000 -0.00001 -0.00001 2.17608 A2 2.14518 0.00000 0.00000 -0.00001 -0.00001 2.14517 A3 1.96165 0.00000 0.00000 0.00002 0.00002 1.96168 A4 2.06335 0.00000 0.00000 0.00001 0.00001 2.06336 A5 2.11484 0.00000 0.00000 0.00006 0.00006 2.11490 A6 2.06984 0.00000 0.00000 0.00008 0.00008 2.06992 D1 -0.12643 0.00000 0.00000 0.00029 0.00029 -0.12615 D2 -2.98229 0.00000 0.00000 -0.00032 -0.00032 -2.98261 D3 3.03926 0.00000 0.00000 0.00024 0.00024 3.03950 D4 0.18340 0.00000 0.00000 -0.00036 -0.00036 0.18303 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-6.052778D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2247 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3635 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0113 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0091 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.6809 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.9097 -DE/DX = 0.0 ! ! A3 A(3,1,6) 112.3944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.221 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1716 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5931 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -7.2442 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.8729 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 174.1366 -DE/DX = 0.0 ! ! 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 26.4 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 09:43:22 2019.