Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124266/Gau-7305.inp" -scrdir="/scratch/webmo-13362/124266/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7306. 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) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=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 1.4474 B2 1.44338 B3 1.08936 B4 1.09348 B5 1.09348 B6 1.35558 B7 1.20986 B8 1.10338 B9 1.087 B10 1.09316 B11 1.09316 A1 117.43664 A2 109.80197 A3 110.69801 A4 110.69841 A5 120.5376 A6 125.47601 A7 112.22824 A8 108.52848 A9 110.2935 A10 110.29137 D1 -179.99775 D2 -60.07615 D3 60.08063 D4 -179.99755 D5 -0.00436 D6 179.99863 D7 179.98471 D8 -59.98459 D9 59.95471 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 1.447404 3 6 0 1.281033 0.000000 2.112468 4 1 0 1.136305 -0.000040 3.192171 5 1 0 1.859160 -0.886537 1.837668 6 1 0 1.859134 0.886575 1.837734 7 6 0 -1.167555 -0.000050 2.136179 8 8 0 -2.272930 -0.000022 1.644349 9 1 0 -1.008098 -0.000067 3.227972 10 1 0 -1.030658 -0.000275 -0.345423 11 1 0 0.512892 0.887803 -0.379140 12 1 0 0.513362 -0.887548 -0.379102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447404 0.000000 3 C 2.470540 1.443383 0.000000 4 H 3.388384 2.082163 1.089360 0.000000 5 H 2.760335 2.096362 1.093478 1.772872 0.000000 6 H 2.760373 2.096366 1.093478 1.772870 1.773112 7 C 2.434430 1.355580 2.448703 2.534342 3.167961 8 O 2.805369 2.281447 3.584660 3.744147 4.230538 9 H 3.381725 2.046139 2.546462 2.144701 3.307559 10 H 1.087002 2.067967 3.374188 4.148530 3.728592 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 3.167968 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 3.152621 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): 9.0045370 4.2176727 2.9797586 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 182.2015207576 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 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) = -248.476304544 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.18511592D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=127412584. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.05D-13 3.33D-08 XBig12= 2.32D+00 4.20D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.05D-13 3.33D-08 XBig12= 3.42D-02 6.73D-02. 3 vectors produced by pass 2 Test12= 1.05D-13 3.33D-08 XBig12= 7.47D-04 7.61D-03. 3 vectors produced by pass 3 Test12= 1.05D-13 3.33D-08 XBig12= 6.41D-06 6.12D-04. 3 vectors produced by pass 4 Test12= 1.05D-13 3.33D-08 XBig12= 6.12D-08 8.79D-05. 3 vectors produced by pass 5 Test12= 1.05D-13 3.33D-08 XBig12= 8.70D-10 1.08D-05. 3 vectors produced by pass 6 Test12= 1.05D-13 3.33D-08 XBig12= 6.18D-12 7.76D-07. 2 vectors produced by pass 7 Test12= 1.05D-13 3.33D-08 XBig12= 4.17D-14 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.9682 Anisotropy = 46.2801 XX= 128.9262 YX= 4.1845 ZX= -0.0041 XY= -2.4457 YY= 187.8088 ZY= -0.0042 XZ= -0.0054 YZ= -0.0024 ZZ= 154.1696 Eigenvalues: 128.9134 154.1696 187.8216 2 N Isotropic = 133.7332 Anisotropy = 147.5750 XX= 128.1650 YX= 152.1207 ZX= 0.0039 XY= 87.1427 YY= 94.4394 ZY= 0.0011 XZ= -0.0012 YZ= -0.0052 ZZ= 178.5952 Eigenvalues: -9.5121 178.5952 232.1165 3 C Isotropic = 150.4352 Anisotropy = 57.2288 XX= 170.4258 YX= -28.8399 ZX= -0.0028 XY= -25.1041 YY= 148.5321 ZY= -0.0013 XZ= -0.0028 YZ= -0.0031 ZZ= 132.3476 Eigenvalues: 130.3701 132.3476 188.5877 4 H Isotropic = 28.8230 Anisotropy = 6.6643 XX= 27.7557 YX= -2.2252 ZX= -0.0001 XY= -0.3648 YY= 32.9615 ZY= 0.0002 XZ= 0.0000 YZ= -0.0001 ZZ= 25.7518 Eigenvalues: 25.7518 27.4513 33.2659 5 H Isotropic = 29.3799 Anisotropy = 8.8666 XX= 31.6395 YX= -0.8218 ZX= -4.1379 XY= -2.2963 YY= 26.4213 ZY= 0.4729 XZ= -4.2295 YZ= -0.3389 ZZ= 30.0791 Eigenvalues: 25.4723 27.3765 35.2910 6 H Isotropic = 29.3798 Anisotropy = 8.8668 XX= 31.6392 YX= -0.8221 ZX= 4.1379 XY= -2.2964 YY= 26.4212 ZY= -0.4734 XZ= 4.2295 YZ= 0.3387 ZZ= 30.0790 Eigenvalues: 25.4722 27.3762 35.2910 7 C Isotropic = 12.1649 Anisotropy = 98.1246 XX= 32.0304 YX= -46.7002 ZX= -0.0006 XY= -32.5176 YY= -73.1169 ZY= -0.0028 XZ= 0.0002 YZ= -0.0047 ZZ= 77.5813 Eigenvalues: -86.3677 45.2812 77.5813 8 O Isotropic = -119.8050 Anisotropy = 672.3828 XX= -440.9492 YX= 57.5718 ZX= -0.0007 XY= -1.8200 YY= -246.9161 ZY= -0.0191 XZ= 0.0344 YZ= -0.0304 ZZ= 328.4502 Eigenvalues: -444.8745 -242.9907 328.4502 9 H Isotropic = 23.6940 Anisotropy = 3.1976 XX= 25.7234 YX= -2.0268 ZX= 0.0000 XY= 2.6469 YY= 24.8860 ZY= 0.0002 XZ= 0.0002 YZ= 0.0001 ZZ= 20.4725 Eigenvalues: 20.4725 24.7837 25.8257 10 H Isotropic = 27.5136 Anisotropy = 6.3398 XX= 29.7140 YX= -0.8788 ZX= 0.0012 XY= -3.2490 YY= 29.6376 ZY= -0.0012 XZ= 0.0015 YZ= -0.0014 ZZ= 23.1890 Eigenvalues: 23.1890 27.6115 31.7401 11 H Isotropic = 29.9659 Anisotropy = 9.6017 XX= 26.9317 YX= 1.3743 ZX= 2.3105 XY= 2.4364 YY= 31.6230 ZY= 3.8196 XZ= 3.2398 YZ= 3.6253 ZZ= 31.3430 Eigenvalues: 25.5898 27.9409 36.3670 12 H Isotropic = 29.9662 Anisotropy = 9.6005 XX= 26.9343 YX= 1.3747 ZX= -2.3119 XY= 2.4380 YY= 31.6233 ZY= -3.8183 XZ= -3.2419 YZ= -3.6238 ZZ= 31.3409 Eigenvalues: 25.5901 27.9419 36.3665 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 6.627725 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 0.547845 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 -0.051386 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 -0.051386 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 0.385343 0.460413 0.005031 -0.002816 -0.002825 8 O 0.385343 8.188700 -0.041651 0.005592 0.000899 0.000901 9 H 0.460413 -0.041651 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 0.188519 3 C -0.457090 4 H 0.142708 5 H 0.153057 6 H 0.153061 7 C 0.171052 8 O -0.486253 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 0.188519 3 C -0.008264 7 C 0.268809 8 O -0.486253 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= -86.9390 XXZZ= -60.6615 YYZZ= -40.7812 XXYZ= -0.0012 YYXZ= 0.0003 ZZXY= 1.6551 N-N= 1.822015207576D+02 E-N=-9.445000684718D+02 KE= 2.475781935336D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\6-311+G(2d,p)\C3H7N1O1\ZDANOVSKAIA\14- May-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\21. Dimethyl formamide (DMF)\\0,1\C\N,1,1.447403935\C,2,1.443383197,1,117.4366367\ H,3,1.089360232,2,109.8019691,1,-179.9977455,0\H,3,1.093478344,2,110.6 980107,1,-60.07614832,0\H,3,1.093477876,2,110.6984108,1,60.08063355,0\ C,2,1.355579973,1,120.5376039,3,-179.9975526,0\O,7,1.209855282,2,125.4 76011,1,-0.00436116,0\H,7,1.103375621,2,112.2282417,1,179.9986345,0\H, 1,1.087002255,2,108.5284754,3,179.9847057,0\H,1,1.093160338,2,110.2935 015,3,-59.98459137,0\H,1,1.093160461,2,110.2913677,3,59.95471101,0\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-248.4763045\RMSD=3.731e-09\Dipole =1.6336088,-0.00002,0.0888439\Quadrupole=-3.9699164,0.5965412,3.373375 2,0.0000469,0.414987,0.0000071\PG=C01 [X(C3H7N1O1)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 17:00:54 2017.