Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124219/Gau-7115.inp" -scrdir="/scratch/webmo-13362/124219/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7116. 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 14-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- 21. Dimethyl formamide (DMF) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.44616 B2 1.44192 B3 1.08836 B4 1.09248 B5 1.09248 B6 1.35493 B7 1.20908 B8 1.10254 B9 1.08584 B10 1.09218 B11 1.09219 A1 117.45632 A2 109.72656 A3 110.79465 A4 110.79421 A5 120.47291 A6 125.59133 A7 112.01522 A8 108.37256 A9 110.36865 A10 110.36562 D1 -179.99524 D2 -60.07707 D3 60.0869 D4 -179.99468 D5 -0.00661 D6 179.9921 D7 179.98104 D8 -59.99691 D9 59.96166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4462 estimate D2E/DX2 ! ! R2 R(1,10) 1.0858 estimate D2E/DX2 ! ! R3 R(1,11) 1.0922 estimate D2E/DX2 ! ! R4 R(1,12) 1.0922 estimate D2E/DX2 ! ! R5 R(2,3) 1.4419 estimate D2E/DX2 ! ! R6 R(2,7) 1.3549 estimate D2E/DX2 ! ! R7 R(3,4) 1.0884 estimate D2E/DX2 ! ! R8 R(3,5) 1.0925 estimate D2E/DX2 ! ! R9 R(3,6) 1.0925 estimate D2E/DX2 ! ! R10 R(7,8) 1.2091 estimate D2E/DX2 ! ! R11 R(7,9) 1.1025 estimate D2E/DX2 ! ! A1 A(2,1,10) 108.3726 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.3686 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.3656 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.5989 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.5982 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.5274 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.4563 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4729 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.0708 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.7266 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.7946 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.7942 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.6072 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.6072 estimate D2E/DX2 ! ! A15 A(5,3,6) 108.2467 estimate D2E/DX2 ! ! A16 A(2,7,8) 125.5913 estimate D2E/DX2 ! ! A17 A(2,7,9) 112.0152 estimate D2E/DX2 ! ! A18 A(8,7,9) 122.3935 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 179.981 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -0.0136 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -59.9969 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 120.0084 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 59.9617 estimate D2E/DX2 ! ! D6 D(12,1,2,7) -120.033 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9952 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0771 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0869 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -0.0007 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 119.9175 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -119.9185 estimate D2E/DX2 ! ! D13 D(1,2,7,8) -0.0066 estimate D2E/DX2 ! ! D14 D(1,2,7,9) 179.9921 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 179.999 estimate D2E/DX2 ! ! D16 D(3,2,7,9) -0.0023 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.446163 3 6 0 1.279506 0.000000 2.110993 4 1 0 1.133121 -0.000085 3.189459 5 1 0 1.858573 -0.885171 1.837738 6 1 0 1.858494 0.885258 1.837869 7 6 0 -1.167775 -0.000108 2.133292 8 8 0 -2.272878 -0.000098 1.642752 9 1 0 -1.005614 -0.000234 3.223846 10 1 0 -1.030493 -0.000341 -0.342251 11 1 0 0.511994 0.886689 -0.380144 12 1 0 0.512551 -0.886394 -0.380092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446163 0.000000 3 C 2.468486 1.441920 0.000000 4 H 3.384761 2.079193 1.088355 0.000000 5 H 2.759547 2.095507 1.092481 1.771103 0.000000 6 H 2.759610 2.095499 1.092477 1.771099 1.770429 7 C 2.432002 1.354934 2.447383 2.531721 3.166934 8 O 2.804391 2.281364 3.583111 3.740740 4.229688 9 H 3.377047 2.042405 2.541696 2.139012 3.302722 10 H 1.085841 2.064059 3.369644 4.141763 3.725852 11 H 1.092183 2.093742 2.753372 3.730179 3.141937 12 H 1.092187 2.093707 2.753074 3.729925 2.594329 6 7 8 9 10 6 H 0.000000 7 C 3.166932 0.000000 8 O 4.229677 1.209083 0.000000 9 H 3.302748 1.102545 2.026282 0.000000 10 H 3.726051 2.479347 2.341743 3.566184 0.000000 11 H 2.594735 3.150460 3.554436 4.009802 1.779753 12 H 3.141602 3.150571 3.554720 4.009797 1.779749 11 12 11 H 0.000000 12 H 1.773083 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 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 0.421429 1.421729 -0.000012 2 7 0 0.341144 -0.022204 0.000031 3 6 0 1.581768 -0.757041 0.000007 4 1 0 1.375737 -1.825717 -0.000041 5 1 0 2.175080 -0.516379 -0.885192 6 1 0 2.175058 -0.516457 0.885237 7 6 0 -0.862977 -0.643443 -0.000017 8 8 0 -1.939143 -0.092310 0.000017 9 1 0 -0.761609 -1.741318 -0.000116 10 1 0 -0.588475 1.820661 -0.000328 11 1 0 0.953769 1.772888 0.886648 12 1 0 0.954258 1.772755 -0.886435 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0227529 4.2210264 2.9831149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.3311207074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.41D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=127535710. 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(RM062X) = -248.476292604 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58963 -14.78332 -10.63643 -10.58365 -10.56977 Alpha occ. eigenvalues -- -1.16365 -1.05837 -0.83407 -0.80148 -0.65594 Alpha occ. eigenvalues -- -0.59972 -0.56276 -0.55039 -0.48814 -0.48129 Alpha occ. eigenvalues -- -0.47955 -0.45644 -0.45618 -0.33536 -0.30840 Alpha virt. eigenvalues -- 0.00693 0.02598 0.02841 0.03541 0.05476 Alpha virt. eigenvalues -- 0.06112 0.06587 0.07155 0.08043 0.09122 Alpha virt. eigenvalues -- 0.10522 0.11928 0.13055 0.15245 0.18787 Alpha virt. eigenvalues -- 0.19806 0.19928 0.21020 0.21434 0.23430 Alpha virt. eigenvalues -- 0.24158 0.25118 0.26899 0.27093 0.28513 Alpha virt. eigenvalues -- 0.29935 0.30624 0.32191 0.34029 0.38755 Alpha virt. eigenvalues -- 0.41537 0.41624 0.44079 0.47217 0.48863 Alpha virt. eigenvalues -- 0.51655 0.53665 0.54069 0.57651 0.59979 Alpha virt. eigenvalues -- 0.60373 0.62151 0.65250 0.66231 0.66672 Alpha virt. eigenvalues -- 0.69016 0.71745 0.72269 0.73065 0.76044 Alpha virt. eigenvalues -- 0.79599 0.83325 0.84457 0.86865 0.92308 Alpha virt. eigenvalues -- 0.92715 0.97722 1.01099 1.05252 1.09399 Alpha virt. eigenvalues -- 1.11738 1.14275 1.14356 1.17474 1.18742 Alpha virt. eigenvalues -- 1.20668 1.22562 1.26017 1.27986 1.33465 Alpha virt. eigenvalues -- 1.35524 1.40307 1.41357 1.46511 1.49128 Alpha virt. eigenvalues -- 1.50131 1.51116 1.63569 1.66827 1.68506 Alpha virt. eigenvalues -- 1.76749 1.76921 1.82170 1.87397 1.87870 Alpha virt. eigenvalues -- 1.88258 1.93568 1.94706 1.96097 1.99154 Alpha virt. eigenvalues -- 2.06203 2.19413 2.20590 2.21386 2.23588 Alpha virt. eigenvalues -- 2.30012 2.35166 2.36027 2.37552 2.37998 Alpha virt. eigenvalues -- 2.41208 2.45525 2.49712 2.60349 2.63631 Alpha virt. eigenvalues -- 2.67262 2.72319 2.72859 2.76584 2.86122 Alpha virt. eigenvalues -- 2.86674 2.89574 3.02278 3.13560 3.16137 Alpha virt. eigenvalues -- 3.20089 3.29058 3.30793 3.35775 3.36618 Alpha virt. eigenvalues -- 3.38958 3.44099 3.46636 3.53502 3.55555 Alpha virt. eigenvalues -- 3.60146 3.65268 3.72047 3.80124 3.81058 Alpha virt. eigenvalues -- 3.88280 4.00653 4.04059 4.18181 4.25555 Alpha virt. eigenvalues -- 4.26448 4.29324 5.06515 5.07800 5.07985 Alpha virt. eigenvalues -- 5.18819 5.19350 5.19996 5.38972 5.47092 Alpha virt. eigenvalues -- 5.81660 6.17050 6.83611 6.88706 7.03779 Alpha virt. eigenvalues -- 7.23266 7.24942 24.06390 24.15985 24.18470 Alpha virt. eigenvalues -- 35.60573 50.12619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155247 0.165871 -0.088832 0.002482 0.002225 0.002229 2 N 0.165871 6.626129 0.213429 -0.070547 -0.054578 -0.054566 3 C -0.088832 0.213429 5.133186 0.416590 0.423289 0.423278 4 H 0.002482 -0.070547 0.416590 0.521367 -0.022254 -0.022258 5 H 0.002225 -0.054578 0.423289 -0.022254 0.547932 -0.051398 6 H 0.002229 -0.054566 0.423278 -0.022258 -0.051398 0.547926 7 C -0.047197 0.338608 -0.088213 0.018901 -0.004105 -0.004098 8 O -0.007625 -0.066239 0.017362 0.001809 0.000519 0.000519 9 H 0.008207 -0.137218 0.004293 0.011814 0.000250 0.000251 10 H 0.422750 -0.048894 0.001529 -0.000348 -0.000098 -0.000099 11 H 0.420517 -0.051247 0.000518 0.000011 -0.003450 0.008725 12 H 0.420498 -0.051274 0.000550 0.000013 0.008731 -0.003452 7 8 9 10 11 12 1 C -0.047197 -0.007625 0.008207 0.422750 0.420517 0.420498 2 N 0.338608 -0.066239 -0.137218 -0.048894 -0.051247 -0.051274 3 C -0.088213 0.017362 0.004293 0.001529 0.000518 0.000550 4 H 0.018901 0.001809 0.011814 -0.000348 0.000011 0.000013 5 H -0.004105 0.000519 0.000250 -0.000098 -0.003450 0.008731 6 H -0.004098 0.000519 0.000251 -0.000099 0.008725 -0.003452 7 C 4.770324 0.385154 0.460823 0.005035 -0.002840 -0.002853 8 O 0.385154 8.188553 -0.041663 0.005694 0.000896 0.000899 9 H 0.460823 -0.041663 0.595755 0.000869 -0.000189 -0.000189 10 H 0.005035 0.005694 0.000869 0.455114 -0.019831 -0.019828 11 H -0.002840 0.000896 -0.000189 -0.019831 0.546150 -0.046688 12 H -0.002853 0.000899 -0.000189 -0.019828 -0.046688 0.546187 Mulliken charges: 1 1 C -0.456373 2 N 0.190527 3 C -0.456979 4 H 0.142421 5 H 0.152936 6 H 0.152943 7 C 0.170462 8 O -0.485878 9 H 0.096996 10 H 0.198110 11 H 0.147428 12 H 0.147407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036572 2 N 0.190527 3 C -0.008679 7 C 0.267459 8 O -0.485878 Electronic spatial extent (au): = 440.6132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1310 Y= -0.4543 Z= -0.0002 Tot= 4.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5024 YY= -27.6028 ZZ= -31.3409 XY= -0.0071 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3537 YY= 4.5459 ZZ= 0.8078 XY= -0.0071 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6678 YYY= -2.0816 ZZZ= 0.0006 XYY= -1.6868 XXY= -0.2722 XXZ= -0.0007 XZZ= 0.1413 YZZ= 0.7722 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.4228 YYYY= -187.9688 ZZZZ= -44.6648 XXXY= -4.5546 XXXZ= -0.0004 YYYX= -0.0623 YYYZ= 0.0006 ZZZX= 0.0003 ZZZY= 0.0008 XXYY= -86.8538 XXZZ= -60.6096 YYZZ= -40.7070 XXYZ= -0.0012 YYXZ= 0.0006 ZZXY= 1.6476 N-N= 1.823311207074D+02 E-N=-9.447694593358D+02 KE= 2.475979271525D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107334 -0.000002738 -0.000201840 2 7 -0.000507294 -0.000002953 -0.000649788 3 6 0.000560572 -0.000000418 0.000451170 4 1 -0.000011661 0.000000372 0.000673369 5 1 0.000151028 -0.000638140 -0.000206631 6 1 0.000153211 0.000639666 -0.000206711 7 6 0.001374926 -0.000001608 0.000966928 8 8 -0.001299060 -0.000000371 -0.000694152 9 1 -0.000340994 0.000001993 0.000576385 10 1 -0.000647759 0.000001551 -0.000494842 11 1 0.000229853 0.000609942 -0.000107201 12 1 0.000229844 -0.000607298 -0.000106686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374926 RMS 0.000517162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464969 RMS 0.000445930 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01081 0.01137 0.01421 0.02288 0.02288 Eigenvalues --- 0.07504 0.07577 0.07611 0.07755 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.25000 0.25000 0.33402 Eigenvalues --- 0.34528 0.34528 0.34561 0.34562 0.35003 Eigenvalues --- 0.35298 0.38752 0.39323 0.53985 1.00388 RFO step: Lambda=-2.45372776D-05 EMin= 1.08112880D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221897 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73285 0.00091 0.00000 0.00234 0.00234 2.73520 R2 2.05194 0.00077 0.00000 0.00219 0.00219 2.05414 R3 2.06393 0.00064 0.00000 0.00185 0.00185 2.06577 R4 2.06393 0.00064 0.00000 0.00184 0.00184 2.06577 R5 2.72483 0.00109 0.00000 0.00276 0.00276 2.72760 R6 2.56045 0.00066 0.00000 0.00122 0.00122 2.56167 R7 2.05669 0.00066 0.00000 0.00190 0.00190 2.05859 R8 2.06449 0.00065 0.00000 0.00189 0.00189 2.06637 R9 2.06448 0.00065 0.00000 0.00189 0.00189 2.06637 R10 2.28484 0.00146 0.00000 0.00146 0.00146 2.28630 R11 2.08351 0.00052 0.00000 0.00157 0.00157 2.08508 A1 1.89146 0.00043 0.00000 0.00272 0.00272 1.89418 A2 1.92630 -0.00020 0.00000 -0.00131 -0.00131 1.92498 A3 1.92624 -0.00020 0.00000 -0.00130 -0.00130 1.92495 A4 1.91286 -0.00011 0.00000 -0.00062 -0.00061 1.91225 A5 1.91285 -0.00011 0.00000 -0.00060 -0.00059 1.91226 A6 1.89416 0.00019 0.00000 0.00107 0.00107 1.89523 A7 2.05000 -0.00009 0.00000 -0.00034 -0.00034 2.04966 A8 2.10265 0.00028 0.00000 0.00113 0.00113 2.10378 A9 2.13054 -0.00020 0.00000 -0.00079 -0.00079 2.12975 A10 1.91509 0.00021 0.00000 0.00132 0.00132 1.91641 A11 1.93373 -0.00027 0.00000 -0.00169 -0.00169 1.93205 A12 1.93372 -0.00027 0.00000 -0.00167 -0.00167 1.93205 A13 1.89555 0.00003 0.00000 0.00022 0.00022 1.89578 A14 1.89555 0.00003 0.00000 0.00022 0.00022 1.89577 A15 1.88926 0.00027 0.00000 0.00166 0.00166 1.89092 A16 2.19198 -0.00044 0.00000 -0.00201 -0.00201 2.18997 A17 1.95503 0.00066 0.00000 0.00372 0.00372 1.95875 A18 2.13617 -0.00021 0.00000 -0.00171 -0.00171 2.13446 D1 3.14126 0.00000 0.00000 0.00006 0.00006 3.14133 D2 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00022 D3 -1.04714 0.00001 0.00000 0.00022 0.00022 -1.04693 D4 2.09454 0.00001 0.00000 0.00017 0.00016 2.09471 D5 1.04653 -0.00001 0.00000 -0.00012 -0.00012 1.04641 D6 -2.09497 -0.00001 0.00000 -0.00017 -0.00017 -2.09514 D7 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D8 -1.04854 0.00000 0.00000 0.00002 0.00002 -1.04853 D9 1.04871 -0.00001 0.00000 -0.00011 -0.00011 1.04860 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.09296 0.00000 0.00000 0.00007 0.00007 2.09302 D12 -2.09297 0.00000 0.00000 -0.00006 -0.00006 -2.09303 D13 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00007 D14 3.14145 0.00000 0.00000 0.00011 0.00011 3.14157 D15 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D16 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.008246 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-1.226854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000272 -0.000002 -0.001071 2 7 0 -0.000440 -0.000034 1.446333 3 6 0 1.280514 -0.000005 2.111546 4 1 0 1.135661 -0.000073 3.191233 5 1 0 1.858705 -0.886516 1.836795 6 1 0 1.858618 0.886596 1.836899 7 6 0 -1.168076 -0.000137 2.134972 8 8 0 -2.273393 -0.000136 1.643014 9 1 0 -1.008746 -0.000173 3.226783 10 1 0 -1.030890 -0.000305 -0.346615 11 1 0 0.512635 0.887826 -0.380132 12 1 0 0.513164 -0.887525 -0.380132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447404 0.000000 3 C 2.470539 1.443382 0.000000 4 H 3.388384 2.082162 1.089360 0.000000 5 H 2.760336 2.096362 1.093478 1.772872 0.000000 6 H 2.760373 2.096366 1.093478 1.772870 1.773112 7 C 2.434429 1.355580 2.448702 2.534342 3.167961 8 O 2.805369 2.281447 3.584659 3.744147 4.230538 9 H 3.381725 2.046139 2.546462 2.144702 3.307559 10 H 1.087003 2.067967 3.374188 4.148531 3.728593 11 H 1.093160 2.094640 2.754332 3.732449 3.142445 12 H 1.093160 2.094613 2.754084 3.732254 2.593308 6 7 8 9 10 6 H 0.000000 7 C 3.167967 0.000000 8 O 4.230532 1.209855 0.000000 9 H 3.307554 1.103376 2.026736 0.000000 10 H 3.728750 2.485375 2.345727 3.573466 0.000000 11 H 2.593627 3.152620 3.555777 4.014098 1.781114 12 H 3.142129 3.152741 3.556048 4.014155 1.781119 11 12 11 H 0.000000 12 H 1.775351 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 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 0.421725 1.422907 -0.000005 2 7 0 0.340802 -0.022233 0.000011 3 6 0 1.582648 -0.757878 0.000006 4 1 0 1.377781 -1.827801 -0.000021 5 1 0 2.175226 -0.515840 -0.886540 6 1 0 2.175214 -0.515886 0.886572 7 6 0 -0.863436 -0.644654 -0.000020 8 8 0 -1.939584 -0.091793 0.000013 9 1 0 -0.765269 -1.743654 -0.000027 10 1 0 -0.588009 1.825413 -0.000274 11 1 0 0.955021 1.772788 0.887789 12 1 0 0.955470 1.772705 -0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0045382 4.2176736 2.9797592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2015354704 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/124219/Gau-7116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000084 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=127535710. 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(RM062X) = -248.476304544 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133017 -0.000000557 -0.000060820 2 7 -0.000428967 -0.000002910 0.000033766 3 6 0.000359229 0.000000058 0.000035718 4 1 -0.000085515 0.000000161 -0.000059599 5 1 -0.000053782 0.000017782 0.000013090 6 1 -0.000054017 -0.000017634 0.000012608 7 6 0.000489752 0.000006953 0.000067213 8 8 -0.000324302 -0.000002906 -0.000104377 9 1 -0.000020721 -0.000001919 -0.000120562 10 1 0.000025554 0.000000436 0.000092059 11 1 -0.000019787 0.000008765 0.000045639 12 1 -0.000020459 -0.000008228 0.000045265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489752 RMS 0.000143777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334216 RMS 0.000079711 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.19D-05 DEPred=-1.23D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-03 DXNew= 5.0454D-01 2.8053D-02 Trust test= 9.73D-01 RLast= 9.35D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01081 0.01137 0.01421 0.02288 0.02288 Eigenvalues --- 0.07520 0.07598 0.07611 0.07744 0.15255 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16825 0.22315 0.24781 0.25100 0.33488 Eigenvalues --- 0.34520 0.34528 0.34561 0.34755 0.35145 Eigenvalues --- 0.35736 0.38097 0.40037 0.55485 0.96905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34487415D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96974 0.03026 Iteration 1 RMS(Cart)= 0.00032615 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73520 -0.00012 -0.00007 -0.00017 -0.00024 2.73496 R2 2.05414 -0.00005 -0.00007 0.00000 -0.00007 2.05407 R3 2.06577 -0.00002 -0.00006 0.00005 0.00000 2.06577 R4 2.06577 -0.00002 -0.00006 0.00005 0.00000 2.06577 R5 2.72760 0.00015 -0.00008 0.00054 0.00045 2.72805 R6 2.56167 -0.00020 -0.00004 -0.00029 -0.00033 2.56134 R7 2.05859 -0.00005 -0.00006 -0.00003 -0.00009 2.05851 R8 2.06637 -0.00004 -0.00006 -0.00001 -0.00007 2.06631 R9 2.06637 -0.00004 -0.00006 -0.00001 -0.00007 2.06631 R10 2.28630 0.00033 -0.00004 0.00041 0.00037 2.28666 R11 2.08508 -0.00012 -0.00005 -0.00025 -0.00029 2.08478 A1 1.89418 -0.00012 -0.00008 -0.00067 -0.00075 1.89343 A2 1.92498 -0.00002 0.00004 -0.00017 -0.00013 1.92485 A3 1.92495 -0.00002 0.00004 -0.00016 -0.00012 1.92482 A4 1.91225 0.00005 0.00002 0.00018 0.00020 1.91245 A5 1.91226 0.00005 0.00002 0.00019 0.00021 1.91246 A6 1.89523 0.00006 -0.00003 0.00064 0.00060 1.89584 A7 2.04966 -0.00009 0.00001 -0.00036 -0.00035 2.04931 A8 2.10378 0.00004 -0.00003 0.00024 0.00020 2.10398 A9 2.12975 0.00004 0.00002 0.00012 0.00015 2.12990 A10 1.91641 -0.00012 -0.00004 -0.00076 -0.00080 1.91561 A11 1.93205 -0.00001 0.00005 -0.00012 -0.00007 1.93198 A12 1.93205 -0.00001 0.00005 -0.00013 -0.00008 1.93198 A13 1.89578 0.00005 -0.00001 0.00025 0.00024 1.89602 A14 1.89577 0.00005 -0.00001 0.00025 0.00024 1.89602 A15 1.89092 0.00004 -0.00005 0.00054 0.00049 1.89141 A16 2.18997 0.00007 0.00006 0.00018 0.00025 2.19022 A17 1.95875 -0.00004 -0.00011 0.00005 -0.00006 1.95869 A18 2.13446 -0.00003 0.00005 -0.00024 -0.00018 2.13428 D1 3.14133 0.00000 0.00000 0.00004 0.00004 3.14137 D2 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00021 D3 -1.04693 -0.00002 -0.00001 -0.00025 -0.00026 -1.04719 D4 2.09471 -0.00002 0.00000 -0.00028 -0.00028 2.09442 D5 1.04641 0.00002 0.00000 0.00032 0.00033 1.04674 D6 -2.09514 0.00002 0.00001 0.00030 0.00030 -2.09484 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 -1.04853 -0.00002 0.00000 -0.00028 -0.00028 -1.04881 D9 1.04860 0.00002 0.00000 0.00024 0.00024 1.04884 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09302 -0.00002 0.00000 -0.00026 -0.00026 2.09277 D12 -2.09303 0.00002 0.00000 0.00026 0.00026 -2.09277 D13 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00005 D14 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14150 D15 3.14156 0.00000 0.00000 0.00010 0.00010 -3.14152 D16 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.800432D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4474 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.087 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4434 -DE/DX = 0.0002 ! ! R6 R(2,7) 1.3556 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.0894 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,8) 1.2099 -DE/DX = 0.0003 ! ! R11 R(7,9) 1.1034 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 108.5285 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 110.2935 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2914 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.5637 -DE/DX = 0.0001 ! ! A5 A(10,1,12) 109.5642 -DE/DX = 0.0001 ! ! A6 A(11,1,12) 108.5888 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 117.4366 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.5376 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.0258 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.802 -DE/DX = -0.0001 ! ! A11 A(2,3,5) 110.6981 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.6984 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.6201 -DE/DX = 0.0001 ! ! A14 A(4,3,6) 108.6199 -DE/DX = 0.0001 ! ! A15 A(5,3,6) 108.3419 -DE/DX = 0.0 ! ! A16 A(2,7,8) 125.476 -DE/DX = 0.0001 ! ! A17 A(2,7,9) 112.2283 -DE/DX = 0.0 ! ! A18 A(8,7,9) 122.2957 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 179.9847 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -0.0129 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -59.9845 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 120.0178 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.9547 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -120.0429 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9978 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 60.0806 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.9214 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -119.9218 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -0.0043 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 179.9986 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -180.0018 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000272 -0.000002 -0.001071 2 7 0 -0.000440 -0.000034 1.446333 3 6 0 1.280514 -0.000005 2.111546 4 1 0 1.135661 -0.000073 3.191233 5 1 0 1.858705 -0.886516 1.836795 6 1 0 1.858618 0.886596 1.836899 7 6 0 -1.168076 -0.000137 2.134972 8 8 0 -2.273393 -0.000136 1.643014 9 1 0 -1.008746 -0.000173 3.226783 10 1 0 -1.030890 -0.000305 -0.346615 11 1 0 0.512635 0.887826 -0.380132 12 1 0 0.513164 -0.887525 -0.380132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447404 0.000000 3 C 2.470539 1.443382 0.000000 4 H 3.388384 2.082162 1.089360 0.000000 5 H 2.760336 2.096362 1.093478 1.772872 0.000000 6 H 2.760373 2.096366 1.093478 1.772870 1.773112 7 C 2.434429 1.355580 2.448702 2.534342 3.167961 8 O 2.805369 2.281447 3.584659 3.744147 4.230538 9 H 3.381725 2.046139 2.546462 2.144702 3.307559 10 H 1.087003 2.067967 3.374188 4.148531 3.728593 11 H 1.093160 2.094640 2.754332 3.732449 3.142445 12 H 1.093160 2.094613 2.754084 3.732254 2.593308 6 7 8 9 10 6 H 0.000000 7 C 3.167967 0.000000 8 O 4.230532 1.209855 0.000000 9 H 3.307554 1.103376 2.026736 0.000000 10 H 3.728750 2.485375 2.345727 3.573466 0.000000 11 H 2.593627 3.152620 3.555777 4.014098 1.781114 12 H 3.142129 3.152741 3.556048 4.014155 1.781119 11 12 11 H 0.000000 12 H 1.775351 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 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 0.421725 1.422907 -0.000005 2 7 0 0.340802 -0.022233 0.000011 3 6 0 1.582648 -0.757878 0.000006 4 1 0 1.377781 -1.827801 -0.000021 5 1 0 2.175226 -0.515840 -0.886540 6 1 0 2.175214 -0.515886 0.886572 7 6 0 -0.863436 -0.644654 -0.000020 8 8 0 -1.939584 -0.091793 0.000013 9 1 0 -0.765269 -1.743654 -0.000027 10 1 0 -0.588009 1.825413 -0.000274 11 1 0 0.955021 1.772788 0.887789 12 1 0 0.955470 1.772705 -0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0045382 4.2176736 2.9797592 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58952 -14.78346 -10.63663 -10.58407 -10.57028 Alpha occ. eigenvalues -- -1.16310 -1.05765 -0.83354 -0.80108 -0.65569 Alpha occ. eigenvalues -- -0.59926 -0.56240 -0.55004 -0.48780 -0.48118 Alpha occ. eigenvalues -- -0.47926 -0.45634 -0.45590 -0.33523 -0.30829 Alpha virt. eigenvalues -- 0.00691 0.02595 0.02838 0.03541 0.05469 Alpha virt. eigenvalues -- 0.06109 0.06576 0.07152 0.08039 0.09115 Alpha virt. eigenvalues -- 0.10517 0.11920 0.13054 0.15230 0.18771 Alpha virt. eigenvalues -- 0.19781 0.19889 0.20992 0.21434 0.23382 Alpha virt. eigenvalues -- 0.24123 0.25097 0.26874 0.27068 0.28506 Alpha virt. eigenvalues -- 0.29933 0.30583 0.32160 0.34020 0.38757 Alpha virt. eigenvalues -- 0.41539 0.41601 0.44071 0.47207 0.48853 Alpha virt. eigenvalues -- 0.51652 0.53656 0.54031 0.57634 0.59947 Alpha virt. eigenvalues -- 0.60344 0.62139 0.65250 0.66179 0.66571 Alpha virt. eigenvalues -- 0.68980 0.71701 0.72236 0.72983 0.76007 Alpha virt. eigenvalues -- 0.79531 0.83273 0.84441 0.86858 0.92286 Alpha virt. eigenvalues -- 0.92661 0.97696 1.01085 1.05279 1.09320 Alpha virt. eigenvalues -- 1.11728 1.14297 1.14361 1.17467 1.18732 Alpha virt. eigenvalues -- 1.20673 1.22594 1.26008 1.27953 1.33391 Alpha virt. eigenvalues -- 1.35505 1.40268 1.41243 1.46514 1.49035 Alpha virt. eigenvalues -- 1.50046 1.51033 1.63478 1.66732 1.68463 Alpha virt. eigenvalues -- 1.76706 1.76764 1.82072 1.87242 1.87779 Alpha virt. eigenvalues -- 1.88140 1.93528 1.94699 1.95994 1.99084 Alpha virt. eigenvalues -- 2.06113 2.19295 2.20439 2.21246 2.23424 Alpha virt. eigenvalues -- 2.29840 2.35167 2.35838 2.37255 2.37858 Alpha virt. eigenvalues -- 2.41004 2.45335 2.49477 2.60385 2.63614 Alpha virt. eigenvalues -- 2.67181 2.72269 2.72868 2.76568 2.86095 Alpha virt. eigenvalues -- 2.86751 2.89545 3.02246 3.13533 3.16196 Alpha virt. eigenvalues -- 3.20004 3.28916 3.30798 3.35550 3.36614 Alpha virt. eigenvalues -- 3.38838 3.44096 3.46589 3.53532 3.55407 Alpha virt. eigenvalues -- 3.60075 3.65234 3.72010 3.79972 3.80868 Alpha virt. eigenvalues -- 3.88005 4.00534 4.03957 4.17954 4.25214 Alpha virt. eigenvalues -- 4.26268 4.28862 5.06321 5.07400 5.07927 Alpha virt. eigenvalues -- 5.18792 5.19320 5.19985 5.38718 5.47010 Alpha virt. eigenvalues -- 5.81570 6.16848 6.83614 6.88710 7.03742 Alpha virt. eigenvalues -- 7.23258 7.24909 24.06065 24.15596 24.18225 Alpha virt. eigenvalues -- 35.60511 50.12560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155744 0.165941 -0.088868 0.002474 0.002215 0.002225 2 N 0.165941 6.627725 0.213198 -0.070163 -0.054604 -0.054592 3 C -0.088868 0.213198 5.133951 0.416416 0.423056 0.423039 4 H 0.002474 -0.070163 0.416416 0.521125 -0.022270 -0.022274 5 H 0.002215 -0.054604 0.423056 -0.022270 0.547848 -0.051160 6 H 0.002225 -0.054592 0.423039 -0.022274 -0.051160 0.547846 7 C -0.047146 0.337903 -0.087824 0.018853 -0.004094 -0.004091 8 O -0.007340 -0.066276 0.017255 0.001794 0.000519 0.000519 9 H 0.008120 -0.136431 0.004300 0.011656 0.000246 0.000246 10 H 0.422419 -0.048470 0.001506 -0.000345 -0.000099 -0.000099 11 H 0.420318 -0.051365 0.000518 0.000012 -0.003441 0.008723 12 H 0.420301 -0.051385 0.000544 0.000013 0.008728 -0.003443 7 8 9 10 11 12 1 C -0.047146 -0.007340 0.008120 0.422419 0.420318 0.420301 2 N 0.337903 -0.066276 -0.136431 -0.048470 -0.051365 -0.051385 3 C -0.087824 0.017255 0.004300 0.001506 0.000518 0.000544 4 H 0.018853 0.001794 0.011656 -0.000345 0.000012 0.000013 5 H -0.004094 0.000519 0.000246 -0.000099 -0.003441 0.008728 6 H -0.004091 0.000519 0.000246 -0.000099 0.008723 -0.003443 7 C 4.770201 0.385342 0.460413 0.005031 -0.002816 -0.002825 8 O 0.385342 8.188700 -0.041652 0.005592 0.000899 0.000901 9 H 0.460413 -0.041652 0.594873 0.000846 -0.000187 -0.000186 10 H 0.005031 0.005592 0.000846 0.454922 -0.019855 -0.019852 11 H -0.002816 0.000899 -0.000187 -0.019855 0.546100 -0.046509 12 H -0.002825 0.000901 -0.000186 -0.019852 -0.046509 0.546130 Mulliken charges: 1 1 C -0.456403 2 N 0.188520 3 C -0.457091 4 H 0.142708 5 H 0.153057 6 H 0.153061 7 C 0.171052 8 O -0.486254 9 H 0.097757 10 H 0.198403 11 H 0.147604 12 H 0.147586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037190 2 N 0.188520 3 C -0.008265 7 C 0.268809 8 O -0.486254 Electronic spatial extent (au): = 441.0738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1331 Y= -0.4576 Z= -0.0001 Tot= 4.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5211 YY= -27.5812 ZZ= -31.3476 XY= -0.0033 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3711 YY= 4.5687 ZZ= 0.8024 XY= -0.0033 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6642 YYY= -2.1004 ZZZ= 0.0005 XYY= -1.7145 XXY= -0.2856 XXZ= -0.0005 XZZ= 0.1534 YZZ= 0.7780 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9385 YYYY= -188.2003 ZZZZ= -44.7209 XXXY= -4.5452 XXXZ= -0.0005 YYYX= -0.0938 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0008 XXYY= -86.9389 XXZZ= -60.6615 YYZZ= -40.7812 XXYZ= -0.0012 YYXZ= 0.0003 ZZXY= 1.6551 N-N= 1.822015354704D+02 E-N=-9.445000956480D+02 KE= 2.475781937039D+02 B after Tr= 0.000492 0.000016 -0.000338 Rot= 1.000000 0.000002 0.000055 0.000004 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 O,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.44740412 B2=1.44338245 B3=1.08936029 B4=1.09347841 B5=1.09347825 B6=1.35557961 B7=1.20985531 B8=1.10337568 B9=1.0870025 B10=1.09316021 B11=1.09316031 A1=117.43664188 A2=109.80199329 A3=110.69805744 A4=110.69842852 A5=120.53758124 A6=125.47604905 A7=112.22826743 A8=108.5285001 A9=110.29351196 A10=110.29136887 D1=-179.99775588 D2=-60.07616731 D3=60.08062663 D4=-179.99761463 D5=-0.00427458 D6=179.99863525 D7=179.98474107 D8=-59.98454665 D9=59.95473482 1\1\GINC-COMPUTE-0-12\FOpt\RM062X\6-311+G(2d,p)\C3H7N1O1\ZDANOVSKAIA\1 4-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\21. D imethyl formamide (DMF)\\0,1\C,-0.000430546,0.0000053697,-0.0011085354 \N,-0.0005991093,-0.0000259539,1.4462955757\C,1.2803555146,0.000003176 3,2.1115084362\H,1.1355019592,-0.0000652513,3.1911950949\H,1.858545787 2,-0.8865085735,1.8367577033\H,1.8584589565,0.8866035076,1.8368615078\ C,-1.1682347033,-0.0001291357,2.134934218\O,-2.2735522779,-0.000128561 1,1.6429759521\H,-1.0089052504,-0.0001650359,3.2267455651\H,-1.0310487 595,-0.0002966548,-0.3466522386\H,0.5124758089,0.8878335685,-0.3801697 394\H,0.5130051442,-0.8875169301,-0.3801697851\\Version=EM64L-G09RevD. 01\State=1-A\HF=-248.4763045\RMSD=6.312e-09\RMSF=1.438e-04\Dipole=1.63 35987,0.0000334,0.0890334\Quadrupole=-3.9700152,0.5965421,3.3734731,-0 .0001172,0.414132,-0.0000387\PG=C01 [X(C3H7N1O1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 4 minutes 55.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:49:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124219/Gau-7116.chk" ---------------------------- 21. Dimethyl formamide (DMF) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0002717492,-0.0000024959,-0.0010708998 N,0,-0.0004403125,-0.0000338195,1.4463332113 C,0,1.2805143114,-0.0000046893,2.1115460718 H,0,1.1356607561,-0.0000731169,3.1912327305 H,0,1.858704584,-0.8865164391,1.8367953389 H,0,1.8586177533,0.886595642,1.8368991434 C,0,-1.1680759065,-0.0001370013,2.1349718537 O,0,-2.2733934811,-0.0001364267,1.6430135877 H,0,-1.0087464536,-0.0001729015,3.2267832007 H,0,-1.0308899627,-0.0003045204,-0.346614603 H,0,0.5126346057,0.8878257029,-0.3801321038 H,0,0.513163941,-0.8875247957,-0.3801321495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4474 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4434 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3556 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.2099 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1034 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 108.5285 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.2935 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.2914 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 109.5637 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 109.5642 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.5888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.4366 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.5376 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.0258 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.802 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.6981 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.6984 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.6201 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.6199 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.3419 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 125.476 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 112.2283 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 122.2957 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 179.9847 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -0.0129 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -59.9845 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 120.0178 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 59.9547 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -120.0429 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9978 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -60.0762 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 60.0806 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 119.9214 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -119.9218 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -0.0043 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) 179.9986 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 179.9982 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) 0.0011 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 -0.000272 -0.000002 -0.001071 2 7 0 -0.000440 -0.000034 1.446333 3 6 0 1.280514 -0.000005 2.111546 4 1 0 1.135661 -0.000073 3.191233 5 1 0 1.858705 -0.886516 1.836795 6 1 0 1.858618 0.886596 1.836899 7 6 0 -1.168076 -0.000137 2.134972 8 8 0 -2.273393 -0.000136 1.643014 9 1 0 -1.008746 -0.000173 3.226783 10 1 0 -1.030890 -0.000305 -0.346615 11 1 0 0.512635 0.887826 -0.380132 12 1 0 0.513164 -0.887525 -0.380132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447404 0.000000 3 C 2.470539 1.443382 0.000000 4 H 3.388384 2.082162 1.089360 0.000000 5 H 2.760336 2.096362 1.093478 1.772872 0.000000 6 H 2.760373 2.096366 1.093478 1.772870 1.773112 7 C 2.434429 1.355580 2.448702 2.534342 3.167961 8 O 2.805369 2.281447 3.584659 3.744147 4.230538 9 H 3.381725 2.046139 2.546462 2.144702 3.307559 10 H 1.087003 2.067967 3.374188 4.148531 3.728593 11 H 1.093160 2.094640 2.754332 3.732449 3.142445 12 H 1.093160 2.094613 2.754084 3.732254 2.593308 6 7 8 9 10 6 H 0.000000 7 C 3.167967 0.000000 8 O 4.230532 1.209855 0.000000 9 H 3.307554 1.103376 2.026736 0.000000 10 H 3.728750 2.485375 2.345727 3.573466 0.000000 11 H 2.593627 3.152620 3.555777 4.014098 1.781114 12 H 3.142129 3.152741 3.556048 4.014155 1.781119 11 12 11 H 0.000000 12 H 1.775351 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 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 0.421725 1.422907 -0.000005 2 7 0 0.340802 -0.022233 0.000011 3 6 0 1.582648 -0.757878 0.000006 4 1 0 1.377781 -1.827801 -0.000021 5 1 0 2.175226 -0.515840 -0.886540 6 1 0 2.175214 -0.515886 0.886572 7 6 0 -0.863436 -0.644654 -0.000020 8 8 0 -1.939584 -0.091793 0.000013 9 1 0 -0.765269 -1.743654 -0.000027 10 1 0 -0.588009 1.825413 -0.000274 11 1 0 0.955021 1.772788 0.887789 12 1 0 0.955470 1.772705 -0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0045382 4.2176736 2.9797592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.2015354704 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 3.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/124219/Gau-7116.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=127535710. 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(RM062X) = -248.476304544 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 177 NOA= 20 NOB= 20 NVA= 157 NVB= 157 **** Warning!!: The largest alpha MO coefficient is 0.18511605D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=127412899. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.05D-15 2.56D-09 XBig12= 3.08D+01 2.51D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.05D-15 2.56D-09 XBig12= 5.27D+00 5.73D-01. 36 vectors produced by pass 2 Test12= 8.05D-15 2.56D-09 XBig12= 1.14D-01 7.41D-02. 36 vectors produced by pass 3 Test12= 8.05D-15 2.56D-09 XBig12= 1.61D-03 8.76D-03. 36 vectors produced by pass 4 Test12= 8.05D-15 2.56D-09 XBig12= 9.88D-06 6.96D-04. 36 vectors produced by pass 5 Test12= 8.05D-15 2.56D-09 XBig12= 5.23D-08 5.50D-05. 19 vectors produced by pass 6 Test12= 8.05D-15 2.56D-09 XBig12= 1.95D-10 1.79D-06. 3 vectors produced by pass 7 Test12= 8.05D-15 2.56D-09 XBig12= 6.63D-13 1.85D-07. 2 vectors produced by pass 8 Test12= 8.05D-15 2.56D-09 XBig12= 2.92D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 240 with 39 vectors. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58953 -14.78346 -10.63663 -10.58407 -10.57028 Alpha occ. eigenvalues -- -1.16310 -1.05765 -0.83354 -0.80108 -0.65569 Alpha occ. eigenvalues -- -0.59926 -0.56240 -0.55004 -0.48780 -0.48118 Alpha occ. eigenvalues -- -0.47926 -0.45634 -0.45590 -0.33523 -0.30829 Alpha virt. eigenvalues -- 0.00691 0.02595 0.02838 0.03541 0.05469 Alpha virt. eigenvalues -- 0.06109 0.06576 0.07152 0.08039 0.09115 Alpha virt. eigenvalues -- 0.10517 0.11920 0.13054 0.15230 0.18771 Alpha virt. eigenvalues -- 0.19781 0.19889 0.20992 0.21434 0.23382 Alpha virt. eigenvalues -- 0.24123 0.25097 0.26874 0.27068 0.28506 Alpha virt. eigenvalues -- 0.29933 0.30583 0.32160 0.34020 0.38757 Alpha virt. eigenvalues -- 0.41539 0.41601 0.44071 0.47207 0.48853 Alpha virt. eigenvalues -- 0.51652 0.53656 0.54031 0.57634 0.59947 Alpha virt. eigenvalues -- 0.60344 0.62139 0.65250 0.66179 0.66571 Alpha virt. eigenvalues -- 0.68980 0.71701 0.72236 0.72983 0.76007 Alpha virt. eigenvalues -- 0.79531 0.83273 0.84441 0.86858 0.92286 Alpha virt. eigenvalues -- 0.92661 0.97696 1.01085 1.05279 1.09320 Alpha virt. eigenvalues -- 1.11728 1.14297 1.14361 1.17467 1.18732 Alpha virt. eigenvalues -- 1.20673 1.22594 1.26008 1.27953 1.33391 Alpha virt. eigenvalues -- 1.35505 1.40268 1.41243 1.46514 1.49035 Alpha virt. eigenvalues -- 1.50046 1.51033 1.63478 1.66732 1.68463 Alpha virt. eigenvalues -- 1.76706 1.76764 1.82072 1.87242 1.87779 Alpha virt. eigenvalues -- 1.88140 1.93528 1.94699 1.95994 1.99084 Alpha virt. eigenvalues -- 2.06113 2.19295 2.20439 2.21246 2.23424 Alpha virt. eigenvalues -- 2.29840 2.35167 2.35838 2.37255 2.37858 Alpha virt. eigenvalues -- 2.41004 2.45335 2.49477 2.60385 2.63614 Alpha virt. eigenvalues -- 2.67181 2.72269 2.72868 2.76568 2.86095 Alpha virt. eigenvalues -- 2.86751 2.89545 3.02246 3.13533 3.16196 Alpha virt. eigenvalues -- 3.20004 3.28916 3.30798 3.35550 3.36614 Alpha virt. eigenvalues -- 3.38838 3.44096 3.46589 3.53532 3.55407 Alpha virt. eigenvalues -- 3.60075 3.65234 3.72010 3.79972 3.80868 Alpha virt. eigenvalues -- 3.88005 4.00534 4.03957 4.17954 4.25214 Alpha virt. eigenvalues -- 4.26268 4.28862 5.06321 5.07400 5.07927 Alpha virt. eigenvalues -- 5.18792 5.19320 5.19985 5.38718 5.47010 Alpha virt. eigenvalues -- 5.81570 6.16848 6.83614 6.88710 7.03742 Alpha virt. eigenvalues -- 7.23258 7.24909 24.06065 24.15596 24.18225 Alpha virt. eigenvalues -- 35.60511 50.12560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155744 0.165941 -0.088868 0.002474 0.002215 0.002225 2 N 0.165941 6.627724 0.213198 -0.070163 -0.054604 -0.054592 3 C -0.088868 0.213198 5.133950 0.416416 0.423056 0.423039 4 H 0.002474 -0.070163 0.416416 0.521125 -0.022270 -0.022274 5 H 0.002215 -0.054604 0.423056 -0.022270 0.547848 -0.051160 6 H 0.002225 -0.054592 0.423039 -0.022274 -0.051160 0.547846 7 C -0.047146 0.337903 -0.087824 0.018853 -0.004094 -0.004091 8 O -0.007340 -0.066276 0.017255 0.001794 0.000519 0.000519 9 H 0.008119 -0.136431 0.004300 0.011656 0.000246 0.000246 10 H 0.422419 -0.048470 0.001506 -0.000345 -0.000099 -0.000099 11 H 0.420318 -0.051365 0.000518 0.000012 -0.003441 0.008723 12 H 0.420301 -0.051385 0.000544 0.000013 0.008728 -0.003443 7 8 9 10 11 12 1 C -0.047146 -0.007340 0.008119 0.422419 0.420318 0.420301 2 N 0.337903 -0.066276 -0.136431 -0.048470 -0.051365 -0.051385 3 C -0.087824 0.017255 0.004300 0.001506 0.000518 0.000544 4 H 0.018853 0.001794 0.011656 -0.000345 0.000012 0.000013 5 H -0.004094 0.000519 0.000246 -0.000099 -0.003441 0.008728 6 H -0.004091 0.000519 0.000246 -0.000099 0.008723 -0.003443 7 C 4.770201 0.385342 0.460413 0.005031 -0.002816 -0.002825 8 O 0.385342 8.188700 -0.041652 0.005592 0.000899 0.000901 9 H 0.460413 -0.041652 0.594873 0.000846 -0.000187 -0.000186 10 H 0.005031 0.005592 0.000846 0.454922 -0.019855 -0.019852 11 H -0.002816 0.000899 -0.000187 -0.019855 0.546100 -0.046509 12 H -0.002825 0.000901 -0.000186 -0.019852 -0.046509 0.546130 Mulliken charges: 1 1 C -0.456403 2 N 0.188520 3 C -0.457090 4 H 0.142708 5 H 0.153057 6 H 0.153061 7 C 0.171052 8 O -0.486254 9 H 0.097757 10 H 0.198403 11 H 0.147604 12 H 0.147586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037190 2 N 0.188520 3 C -0.008265 7 C 0.268809 8 O -0.486254 APT charges: 1 1 C 0.252058 2 N -0.786439 3 C 0.329895 4 H 0.016647 5 H -0.026794 6 H -0.026794 7 C 1.093756 8 O -0.858665 9 H -0.020638 10 H 0.062168 11 H -0.017600 12 H -0.017593 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.279033 2 N -0.786439 3 C 0.292953 7 C 1.073118 8 O -0.858665 Electronic spatial extent (au): = 441.0738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1331 Y= -0.4576 Z= -0.0001 Tot= 4.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5211 YY= -27.5812 ZZ= -31.3476 XY= -0.0033 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3711 YY= 4.5688 ZZ= 0.8024 XY= -0.0033 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6642 YYY= -2.1004 ZZZ= 0.0005 XYY= -1.7145 XXY= -0.2856 XXZ= -0.0005 XZZ= 0.1534 YZZ= 0.7780 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9385 YYYY= -188.2003 ZZZZ= -44.7209 XXXY= -4.5452 XXXZ= -0.0005 YYYX= -0.0938 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0008 XXYY= -86.9389 XXZZ= -60.6615 YYZZ= -40.7812 XXYZ= -0.0012 YYXZ= 0.0003 ZZXY= 1.6551 N-N= 1.822015354704D+02 E-N=-9.445001001395D+02 KE= 2.475781957247D+02 Exact polarizability: 59.589 0.762 49.280 0.000 0.000 36.092 Approx polarizability: 68.582 -0.175 54.553 0.000 0.000 44.728 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1992 -0.0003 0.0008 0.0009 9.7045 40.0806 Low frequencies --- 96.0096 166.1846 257.6710 Diagonal vibrational polarizability: 9.9815343 4.2241802 6.4259036 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 -- 95.9060 165.9420 257.0305 Red. masses -- 1.3301 1.5087 1.2802 Frc consts -- 0.0072 0.0245 0.0498 IR Inten -- 0.1355 0.4149 1.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 2 7 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 -0.12 3 6 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 0.04 4 1 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.63 5 1 0.12 0.04 0.13 -0.28 -0.20 -0.35 -0.11 -0.45 -0.16 6 1 -0.12 -0.04 0.13 0.28 0.20 -0.35 0.11 0.45 -0.16 7 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.04 8 8 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.03 9 1 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.06 10 1 0.00 0.00 -0.52 0.00 0.00 -0.39 0.00 0.00 0.20 11 1 -0.48 -0.02 0.29 -0.31 0.13 0.15 0.08 -0.13 0.06 12 1 0.48 0.02 0.29 0.31 -0.13 0.15 -0.08 0.13 0.06 4 5 6 A A A Frequencies -- 335.1682 336.2754 403.8445 Red. masses -- 3.9527 2.3185 2.3977 Frc consts -- 0.2616 0.1545 0.2304 IR Inten -- 11.4928 19.0782 1.4636 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.00 0.00 0.00 -0.07 0.12 -0.14 0.00 2 7 -0.04 0.14 0.00 0.00 0.00 0.14 -0.07 -0.10 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.06 0.09 0.20 0.00 4 1 -0.23 0.03 0.00 0.00 0.00 0.12 0.45 0.13 0.00 5 1 -0.10 -0.06 0.00 -0.04 -0.03 0.02 0.02 0.42 0.01 6 1 -0.10 -0.06 0.00 0.04 0.03 0.02 0.02 0.42 -0.01 7 6 -0.01 0.03 0.00 0.00 0.00 -0.24 -0.11 -0.05 0.00 8 8 -0.15 -0.26 0.00 0.00 0.00 0.14 -0.07 0.05 0.00 9 1 0.21 0.04 0.00 0.00 0.00 -0.86 -0.17 -0.05 0.00 10 1 0.40 0.41 0.00 0.00 0.00 -0.11 0.22 0.09 0.00 11 1 0.40 -0.02 0.00 0.03 0.17 -0.16 0.22 -0.26 -0.01 12 1 0.40 -0.02 0.00 -0.03 -0.17 -0.16 0.22 -0.26 0.01 7 8 9 A A A Frequencies -- 671.9978 895.9902 1034.1399 Red. masses -- 5.1232 3.7867 1.6141 Frc consts -- 1.3631 1.7911 1.0170 IR Inten -- 6.9436 3.6838 0.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.33 0.00 0.00 0.00 0.02 2 7 0.16 -0.02 0.00 -0.09 -0.06 0.00 0.00 0.00 -0.05 3 6 0.34 -0.15 0.00 0.13 -0.10 0.00 0.00 0.00 -0.01 4 1 0.33 -0.15 0.00 0.24 -0.12 0.00 0.00 0.00 0.02 5 1 0.32 -0.14 0.00 0.13 -0.08 0.00 0.02 -0.02 0.01 6 1 0.32 -0.14 0.00 0.13 -0.08 0.00 -0.02 0.02 0.01 7 6 -0.13 0.21 0.00 -0.13 -0.27 0.00 0.00 0.00 0.22 8 8 -0.32 -0.06 0.00 0.05 0.06 0.00 0.00 0.00 -0.06 9 1 -0.12 0.21 0.00 -0.30 -0.30 0.00 0.00 0.00 -0.96 10 1 -0.13 -0.25 0.00 0.10 0.59 0.00 0.00 0.00 -0.04 11 1 -0.16 0.23 0.01 0.11 0.19 -0.01 0.02 0.09 -0.04 12 1 -0.16 0.23 -0.01 0.11 0.19 0.01 -0.02 -0.09 -0.04 10 11 12 A A A Frequencies -- 1096.4994 1114.7174 1138.8199 Red. masses -- 1.3401 1.6748 1.2262 Frc consts -- 0.9493 1.2261 0.9370 IR Inten -- 7.6880 120.5032 0.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 0.10 -0.02 0.00 0.00 0.00 0.11 2 7 -0.02 0.04 0.00 0.08 0.01 0.00 0.00 0.00 -0.01 3 6 0.10 0.05 0.00 0.00 0.14 0.00 0.00 0.00 -0.09 4 1 -0.42 0.14 0.00 -0.55 0.23 0.00 0.00 0.00 0.20 5 1 0.16 -0.31 -0.05 0.10 -0.29 -0.05 0.39 -0.15 0.13 6 1 0.16 -0.31 0.05 0.10 -0.29 0.05 -0.39 0.15 0.13 7 6 0.00 0.01 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.01 8 8 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 -0.22 -0.13 0.00 0.00 0.00 0.14 10 1 0.11 0.47 0.00 -0.06 -0.41 0.00 0.00 0.00 -0.22 11 1 0.18 -0.33 -0.06 -0.14 0.23 0.04 0.10 0.46 -0.14 12 1 0.18 -0.34 0.06 -0.14 0.23 -0.04 -0.10 -0.46 -0.14 13 14 15 A A A Frequencies -- 1186.1261 1313.1009 1429.8554 Red. masses -- 1.3656 3.9165 1.4279 Frc consts -- 1.1320 3.9787 1.7200 IR Inten -- 2.2708 33.6826 57.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.08 -0.17 0.00 0.02 0.08 0.00 2 7 0.00 0.00 -0.09 -0.24 0.31 0.00 -0.05 -0.13 0.00 3 6 0.00 0.00 0.11 0.14 -0.11 0.00 0.00 0.06 0.00 4 1 0.00 0.00 -0.25 0.28 -0.13 0.00 0.05 0.04 0.00 5 1 -0.45 0.14 -0.16 0.15 -0.08 0.03 -0.02 -0.25 -0.10 6 1 0.45 -0.14 -0.16 0.15 -0.08 -0.03 -0.02 -0.25 0.10 7 6 0.00 0.00 -0.02 -0.07 -0.10 0.00 0.02 0.01 0.00 8 8 0.00 0.00 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 9 1 0.00 0.00 0.08 0.61 -0.04 0.00 0.86 0.07 0.00 10 1 0.00 0.00 -0.20 0.02 -0.31 0.00 -0.08 -0.16 0.00 11 1 0.10 0.39 -0.13 -0.22 0.11 0.08 -0.03 -0.09 0.08 12 1 -0.10 -0.39 -0.13 -0.22 0.11 -0.08 -0.03 -0.09 -0.08 16 17 18 A A A Frequencies -- 1442.3672 1455.9151 1482.3288 Red. masses -- 1.2299 1.8201 1.2041 Frc consts -- 1.5075 2.2731 1.5589 IR Inten -- 14.9705 48.1727 5.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.07 0.09 0.00 0.02 -0.02 0.00 2 7 -0.04 -0.07 0.00 -0.15 -0.04 0.00 -0.03 -0.01 0.00 3 6 0.05 0.00 0.00 0.11 -0.01 0.00 -0.08 0.07 0.00 4 1 -0.25 0.06 0.00 -0.28 0.07 0.00 0.55 -0.06 0.00 5 1 -0.17 0.06 -0.12 -0.16 0.00 -0.16 0.24 -0.38 0.08 6 1 -0.17 0.06 0.12 -0.16 0.00 0.16 0.24 -0.38 -0.08 7 6 0.01 0.04 0.00 0.06 0.09 0.00 0.01 0.05 0.00 8 8 0.02 -0.01 0.00 0.05 -0.05 0.00 0.03 -0.03 0.00 9 1 0.10 0.05 0.00 -0.51 0.05 0.00 -0.28 0.04 0.00 10 1 0.26 0.53 0.00 -0.11 -0.34 0.00 0.11 0.21 0.00 11 1 -0.26 0.40 -0.02 -0.19 -0.26 0.27 -0.22 0.03 0.11 12 1 -0.26 0.40 0.02 -0.19 -0.26 -0.27 -0.22 0.03 -0.11 19 20 21 A A A Frequencies -- 1488.4137 1502.8918 1514.6795 Red. masses -- 1.0369 1.0401 1.0778 Frc consts -- 1.3535 1.3842 1.4568 IR Inten -- 1.4253 22.6392 12.0850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.03 0.02 0.00 2 7 0.00 0.00 -0.01 0.00 0.00 -0.02 0.04 -0.01 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.03 -0.03 0.00 4 1 0.00 0.00 0.61 0.00 0.00 0.33 -0.27 0.03 0.00 5 1 -0.08 0.43 0.04 -0.05 0.24 0.02 0.27 0.24 0.26 6 1 0.08 -0.43 0.04 0.05 -0.24 0.02 0.27 0.24 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.02 0.16 -0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.63 0.09 0.20 0.00 11 1 0.17 -0.16 -0.03 -0.31 0.30 0.04 -0.32 -0.21 0.28 12 1 -0.17 0.16 -0.03 0.31 -0.30 0.04 -0.32 -0.21 -0.28 22 23 24 A A A Frequencies -- 1555.3528 1794.8364 3020.6756 Red. masses -- 1.3132 8.4994 1.0839 Frc consts -- 1.8718 16.1319 5.8268 IR Inten -- 47.0698 551.2264 64.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 2 7 0.11 0.07 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.25 -0.05 0.00 0.03 0.01 0.00 -0.02 -0.09 0.00 5 1 -0.42 -0.08 -0.30 0.07 -0.07 0.05 0.04 0.02 -0.07 6 1 -0.42 -0.08 0.30 0.07 -0.07 -0.05 0.04 0.02 0.07 7 6 -0.02 -0.06 0.00 0.62 -0.24 0.00 0.01 -0.08 0.00 8 8 -0.03 0.02 0.00 -0.36 0.18 0.00 0.00 0.00 0.00 9 1 0.01 -0.07 0.00 -0.43 -0.30 0.00 -0.07 0.98 0.00 10 1 0.08 0.20 0.00 0.07 0.04 0.00 -0.04 0.02 0.00 11 1 -0.22 -0.24 0.22 -0.03 0.18 -0.06 0.04 0.02 0.06 12 1 -0.22 -0.24 -0.22 -0.03 0.18 0.06 0.04 0.02 -0.06 25 26 27 A A A Frequencies -- 3041.3524 3050.4823 3096.9111 Red. masses -- 1.0362 1.0357 1.1043 Frc consts -- 5.6472 5.6782 6.2402 IR Inten -- 27.1235 56.4077 33.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.09 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.03 4 1 0.02 0.09 0.00 0.08 0.41 0.00 0.00 0.00 0.00 5 1 -0.07 -0.03 0.11 -0.32 -0.14 0.51 0.12 0.05 -0.18 6 1 -0.07 -0.03 -0.11 -0.32 -0.14 -0.51 -0.12 -0.05 -0.18 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.08 0.00 -0.01 0.15 0.00 0.00 0.00 0.00 10 1 -0.31 0.12 0.00 0.06 -0.03 0.00 0.00 0.00 0.02 11 1 0.31 0.20 0.53 -0.06 -0.04 -0.10 -0.34 -0.21 -0.54 12 1 0.31 0.20 -0.53 -0.06 -0.04 0.10 0.34 0.21 -0.54 28 29 30 A A A Frequencies -- 3105.5872 3144.7181 3167.5653 Red. masses -- 1.1050 1.1021 1.0998 Frc consts -- 6.2794 6.4218 6.5016 IR Inten -- 8.3174 10.3929 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.09 0.02 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.09 -0.04 -0.08 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.17 0.88 0.00 -0.01 -0.04 0.00 5 1 0.36 0.16 -0.54 0.15 0.06 -0.25 -0.01 0.00 0.01 6 1 -0.36 -0.16 -0.54 0.15 0.06 0.25 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.04 -0.02 0.00 0.87 -0.35 0.00 11 1 0.11 0.07 0.18 0.00 0.01 0.01 0.10 0.07 0.19 12 1 -0.11 -0.07 0.18 0.00 0.01 -0.01 0.10 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.42574 427.89968 605.66680 X 0.99987 -0.01633 0.00000 Y 0.01633 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43215 0.20242 0.14301 Rotational constants (GHZ): 9.00454 4.21767 2.97976 Zero-point vibrational energy 271190.4 (Joules/Mol) 64.81606 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.99 238.75 369.81 482.23 483.82 (Kelvin) 581.04 966.85 1289.13 1487.89 1577.62 1603.83 1638.51 1706.57 1889.26 2057.24 2075.24 2094.73 2132.74 2141.49 2162.32 2179.28 2237.80 2582.37 4346.07 4375.82 4388.96 4455.76 4468.24 4524.54 4557.41 Zero-point correction= 0.103291 (Hartree/Particle) Thermal correction to Energy= 0.109373 Thermal correction to Enthalpy= 0.110317 Thermal correction to Gibbs Free Energy= 0.074082 Sum of electronic and zero-point Energies= -248.373014 Sum of electronic and thermal Energies= -248.366931 Sum of electronic and thermal Enthalpies= -248.365987 Sum of electronic and thermal Free Energies= -248.402223 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.633 19.770 76.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.455 Vibrational 66.855 13.809 12.027 Vibration 1 0.603 1.952 3.536 Vibration 2 0.624 1.884 2.481 Vibration 3 0.667 1.751 1.682 Vibration 4 0.716 1.605 1.235 Vibration 5 0.717 1.603 1.230 Vibration 6 0.769 1.462 0.949 Q Log10(Q) Ln(Q) Total Bot 0.840918D-34 -34.075246 -78.461154 Total V=0 0.272393D+14 13.435196 30.935682 Vib (Bot) 0.419984D-46 -46.376767 -106.786453 Vib (Bot) 1 0.214154D+01 0.330727 0.761527 Vib (Bot) 2 0.121603D+01 0.084943 0.195589 Vib (Bot) 3 0.756774D+00 -0.121034 -0.278690 Vib (Bot) 4 0.555689D+00 -0.255168 -0.587547 Vib (Bot) 5 0.553476D+00 -0.256901 -0.591536 Vib (Bot) 6 0.440104D+00 -0.356445 -0.820745 Vib (V=0) 0.136043D+02 1.133675 2.610383 Vib (V=0) 1 0.269914D+01 0.431225 0.992932 Vib (V=0) 2 0.181481D+01 0.258831 0.595980 Vib (V=0) 3 0.140703D+01 0.148304 0.341483 Vib (V=0) 4 0.124752D+01 0.096048 0.221160 Vib (V=0) 5 0.124588D+01 0.095476 0.219842 Vib (V=0) 6 0.116610D+01 0.066736 0.153666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.815851D+05 4.911611 11.309402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133033 -0.000000558 -0.000060855 2 7 -0.000428908 -0.000002916 0.000033688 3 6 0.000359279 0.000000057 0.000035730 4 1 -0.000085515 0.000000161 -0.000059602 5 1 -0.000053811 0.000017813 0.000013099 6 1 -0.000054045 -0.000017665 0.000012616 7 6 0.000489912 0.000006956 0.000067278 8 8 -0.000324468 -0.000002910 -0.000104431 9 1 -0.000020746 -0.000001912 -0.000120532 10 1 0.000025560 0.000000437 0.000092060 11 1 -0.000019809 0.000008732 0.000045662 12 1 -0.000020482 -0.000008196 0.000045287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489912 RMS 0.000143805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334390 RMS 0.000079725 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00079 0.00212 0.00515 0.01802 0.06061 Eigenvalues --- 0.06137 0.06206 0.06264 0.08681 0.12979 Eigenvalues --- 0.13390 0.14806 0.16513 0.17268 0.17697 Eigenvalues --- 0.18261 0.21679 0.22778 0.28319 0.33172 Eigenvalues --- 0.33282 0.33421 0.33546 0.33796 0.34797 Eigenvalues --- 0.35478 0.38451 0.40802 0.46996 0.86621 Angle between quadratic step and forces= 39.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035015 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73520 -0.00012 0.00000 -0.00016 -0.00016 2.73504 R2 2.05414 -0.00005 0.00000 -0.00010 -0.00010 2.05404 R3 2.06577 -0.00002 0.00000 -0.00010 -0.00010 2.06567 R4 2.06577 -0.00002 0.00000 -0.00010 -0.00010 2.06567 R5 2.72760 0.00015 0.00000 0.00066 0.00066 2.72825 R6 2.56167 -0.00020 0.00000 -0.00065 -0.00065 2.56102 R7 2.05859 -0.00005 0.00000 -0.00015 -0.00015 2.05845 R8 2.06637 -0.00004 0.00000 -0.00020 -0.00020 2.06618 R9 2.06637 -0.00004 0.00000 -0.00020 -0.00020 2.06618 R10 2.28630 0.00033 0.00000 0.00050 0.00050 2.28680 R11 2.08508 -0.00012 0.00000 -0.00037 -0.00037 2.08470 A1 1.89418 -0.00012 0.00000 -0.00076 -0.00076 1.89342 A2 1.92498 -0.00002 0.00000 -0.00017 -0.00017 1.92482 A3 1.92495 -0.00002 0.00000 -0.00013 -0.00013 1.92481 A4 1.91225 0.00005 0.00000 0.00020 0.00020 1.91245 A5 1.91226 0.00005 0.00000 0.00020 0.00020 1.91245 A6 1.89523 0.00006 0.00000 0.00067 0.00067 1.89590 A7 2.04966 -0.00009 0.00000 -0.00043 -0.00043 2.04923 A8 2.10378 0.00004 0.00000 0.00028 0.00028 2.10406 A9 2.12975 0.00004 0.00000 0.00015 0.00015 2.12990 A10 1.91641 -0.00012 0.00000 -0.00083 -0.00083 1.91558 A11 1.93205 -0.00001 0.00000 -0.00025 -0.00025 1.93179 A12 1.93205 -0.00001 0.00000 -0.00026 -0.00026 1.93179 A13 1.89578 0.00005 0.00000 0.00037 0.00037 1.89614 A14 1.89577 0.00005 0.00000 0.00037 0.00037 1.89614 A15 1.89092 0.00004 0.00000 0.00064 0.00064 1.89156 A16 2.18997 0.00007 0.00000 0.00022 0.00022 2.19019 A17 1.95875 -0.00004 0.00000 0.00007 0.00007 1.95883 A18 2.13446 -0.00003 0.00000 -0.00029 -0.00029 2.13417 D1 3.14133 0.00000 0.00000 0.00023 0.00023 3.14156 D2 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00002 D3 -1.04693 -0.00002 0.00000 -0.00009 -0.00009 -1.04702 D4 2.09471 -0.00002 0.00000 -0.00012 -0.00012 2.09459 D5 1.04641 0.00002 0.00000 0.00055 0.00055 1.04695 D6 -2.09514 0.00002 0.00000 0.00052 0.00052 -2.09463 D7 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D8 -1.04853 -0.00002 0.00000 -0.00027 -0.00027 -1.04880 D9 1.04860 0.00002 0.00000 0.00020 0.00020 1.04880 D10 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.09302 -0.00002 0.00000 -0.00024 -0.00024 2.09279 D12 -2.09303 0.00002 0.00000 0.00023 0.00023 -2.09280 D13 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D14 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D15 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-4.797788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4474 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.087 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4434 -DE/DX = 0.0002 ! ! R6 R(2,7) 1.3556 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.0894 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,8) 1.2099 -DE/DX = 0.0003 ! ! R11 R(7,9) 1.1034 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 108.5285 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 110.2935 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2914 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.5637 -DE/DX = 0.0001 ! ! A5 A(10,1,12) 109.5642 -DE/DX = 0.0001 ! ! A6 A(11,1,12) 108.5888 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 117.4366 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.5376 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.0258 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.802 -DE/DX = -0.0001 ! ! A11 A(2,3,5) 110.6981 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.6984 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.6201 -DE/DX = 0.0001 ! ! A14 A(4,3,6) 108.6199 -DE/DX = 0.0001 ! ! A15 A(5,3,6) 108.3419 -DE/DX = 0.0 ! ! A16 A(2,7,8) 125.476 -DE/DX = 0.0001 ! ! A17 A(2,7,9) 112.2283 -DE/DX = 0.0 ! ! A18 A(8,7,9) 122.2957 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 179.9847 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -0.0129 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -59.9845 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 120.0178 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.9547 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -120.0429 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9978 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 60.0806 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.9214 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -119.9218 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -0.0043 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 179.9986 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -180.0018 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RM062X\6-311+G(2d,p)\C3H7N1O1\ZDANOVSKAIA\1 4-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6 -311+G(2d,p) Freq\\21. 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 15 minutes 7.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:50:37 2017.