Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567411/Gau-7122.inp" -scrdir="/scratch/webmo-5066/567411/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7123. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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; ----------------------- 6. Aminophenol (C6H7ON) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 O 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.38746 B2 1.38631 B3 1.38808 B4 1.38322 B5 1.39108 B6 1.40305 B7 1.00814 B8 1.00814 B9 1.08301 B10 1.0811 B11 1.36805 B12 0.95998 B13 1.08386 B14 1.08287 A1 120.37 A2 119.25903 A3 120.21108 A4 120.88948 A5 120.97835 A6 113.69321 A7 113.63352 A8 119.33823 A9 120.97915 A10 117.79797 A11 109.31479 A12 119.70439 A13 119.5806 D1 -0.02322 D2 0.0253 D3 0.07884 D4 -176.98112 D5 -27.92873 D6 -155.55279 D7 -179.54453 D8 179.92543 D9 179.9506 D10 179.48659 D11 -179.90917 D12 -179.5724 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387461 3 6 0 1.196080 0.000000 2.088355 4 6 0 2.393678 -0.000491 1.386544 5 6 0 2.389818 -0.000446 0.003328 6 6 0 1.193769 -0.001643 -0.714159 7 7 0 1.196890 0.061705 -2.115775 8 1 0 0.370194 -0.328540 -2.540777 9 1 0 2.027368 -0.325681 -2.535997 10 1 0 3.330509 0.005817 -0.533293 11 1 0 3.322111 -0.000768 1.940424 12 8 0 1.257494 -0.001113 3.455024 13 1 0 0.366753 0.007498 3.812901 14 1 0 -0.941432 -0.000197 1.924539 15 1 0 -0.941702 0.007028 -0.534554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387461 0.000000 3 C 2.406623 1.386312 0.000000 4 C 2.766261 2.393678 1.388085 0.000000 5 C 2.389820 2.761712 2.402571 1.383221 0.000000 6 C 1.391083 2.417001 2.802516 2.419243 1.394748 7 N 2.431636 3.702568 4.204583 3.701676 2.432599 8 H 2.588538 3.959297 4.713692 4.430119 3.264812 9 H 3.263061 4.428296 4.709749 3.953006 2.585598 10 H 3.372940 3.844687 3.380659 2.136227 1.083005 11 H 3.847293 3.367817 2.131171 1.081097 2.149770 12 O 3.676749 2.419940 1.368049 2.359984 3.632680 13 H 3.830506 2.453024 1.913609 3.161597 4.313433 14 H 2.142462 1.083858 2.143780 3.378224 3.845553 15 H 1.082867 2.140326 3.383758 3.849082 3.374670 6 7 8 9 10 6 C 0.000000 7 N 1.403050 0.000000 8 H 2.030190 1.008139 0.000000 9 H 2.029527 1.008141 1.657183 0.000000 10 H 2.144394 2.657010 3.592388 2.412237 0.000000 11 H 3.402448 4.579653 5.376096 4.671217 2.473740 12 O 4.169670 5.571482 6.069937 6.048998 4.494898 13 H 4.601990 5.986758 6.362559 6.570933 5.260538 14 H 3.394380 4.571694 4.665536 5.368062 4.928534 15 H 2.143028 2.660230 2.420456 3.596087 4.272211 11 12 13 14 15 11 H 0.000000 12 O 2.560596 0.000000 13 H 3.498625 0.959985 0.000000 14 H 4.263572 2.679115 2.297241 0.000000 15 H 4.930079 4.555575 4.540091 2.459104 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 0.666473 -1.195838 -0.006872 2 6 0 -0.720917 -1.183499 -0.000278 3 6 0 -1.411140 0.018767 0.002787 4 6 0 -0.698713 1.210076 -0.000324 5 6 0 0.684398 1.193915 -0.006942 6 6 0 1.391219 -0.008467 -0.008889 7 7 0 2.792490 -0.017823 -0.078898 8 1 0 3.211975 -0.848195 0.309507 9 1 0 3.221917 0.808955 0.306302 10 1 0 1.229327 2.129795 -0.015964 11 1 0 -1.244308 2.143398 0.002379 12 8 0 -2.777188 0.092333 0.010381 13 1 0 -3.143009 -0.795192 0.003670 14 1 0 -1.266339 -2.120117 0.002681 15 1 0 1.192593 -2.142258 -0.016231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524536 1.4868947 1.1786978 Standard basis: CC-pVTZ (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9303957400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -362.809553823 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 338 NOA= 29 NOB= 29 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.30514612D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 15 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2.99D-13 3.33D-08 XBig12= 5.53D+00 6.50D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.99D-13 3.33D-08 XBig12= 2.47D-02 3.91D-02. 3 vectors produced by pass 2 Test12= 2.99D-13 3.33D-08 XBig12= 2.97D-04 7.57D-03. 3 vectors produced by pass 3 Test12= 2.99D-13 3.33D-08 XBig12= 4.46D-06 1.05D-03. 3 vectors produced by pass 4 Test12= 2.99D-13 3.33D-08 XBig12= 6.40D-08 9.29D-05. 3 vectors produced by pass 5 Test12= 2.99D-13 3.33D-08 XBig12= 8.14D-10 6.55D-06. 3 vectors produced by pass 6 Test12= 2.99D-13 3.33D-08 XBig12= 8.15D-12 4.57D-07. 2 vectors produced by pass 7 Test12= 2.99D-13 3.33D-08 XBig12= 9.28D-14 5.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 56.7866 Anisotropy = 161.9639 XX= 22.6889 YX= 36.6966 ZX= 1.9062 XY= 44.3229 YY= -16.9854 ZY= -1.0821 XZ= 5.8537 YZ= -0.7111 ZZ= 164.6563 Eigenvalues: -42.2926 47.8898 164.7625 2 C Isotropic = 57.8832 Anisotropy = 153.2215 XX= 25.1380 YX= -43.8942 ZX= 0.8817 XY= -40.8244 YY= -11.5153 ZY= 0.1718 XZ= 0.5881 YZ= 0.3700 ZZ= 160.0268 Eigenvalues: -39.3445 52.9632 160.0308 3 C Isotropic = 19.7953 Anisotropy = 156.5863 XX= -82.3033 YX= -2.4533 ZX= 0.8406 XY= 0.3497 YY= 17.5037 ZY= -0.0365 XZ= -1.5192 YZ= -0.0709 ZZ= 124.1856 Eigenvalues: -82.3149 17.5147 124.1862 4 C Isotropic = 54.1246 Anisotropy = 174.0113 XX= 16.3371 YX= 38.1464 ZX= 0.9426 XY= 35.9493 YY= -24.0919 ZY= -0.1727 XZ= 0.5211 YZ= -0.0678 ZZ= 170.1287 Eigenvalues: -46.0824 38.3241 170.1322 5 C Isotropic = 54.3449 Anisotropy = 166.5169 XX= 20.9348 YX= -36.5589 ZX= 1.9423 XY= -43.4232 YY= -23.1541 ZY= 1.0609 XZ= 5.7195 YZ= 0.4670 ZZ= 165.2541 Eigenvalues: -46.8061 44.4847 165.3562 6 C Isotropic = 27.7862 Anisotropy = 190.7865 XX= -77.8330 YX= 2.1136 ZX= -1.0882 XY= 2.5149 YY= 6.2144 ZY= 0.0464 XZ= 1.1812 YZ= 0.0917 ZZ= 154.9772 Eigenvalues: -77.8966 6.2781 154.9772 7 N Isotropic = 195.8186 Anisotropy = 98.8383 XX= 259.8720 YX= -0.3093 ZX= 11.7183 XY= -1.2527 YY= 164.9384 ZY= -0.0678 XZ= -38.6668 YZ= -0.0602 ZZ= 162.6456 Eigenvalues: 160.8059 164.9392 261.7108 8 H Isotropic = 28.8323 Anisotropy = 11.3311 XX= 30.9364 YX= -6.0494 ZX= 2.6548 XY= -0.9859 YY= 32.3544 ZY= -2.2295 XZ= 3.8204 YZ= -2.4971 ZZ= 23.2062 Eigenvalues: 21.9111 28.1996 36.3864 9 H Isotropic = 28.8211 Anisotropy = 11.3983 XX= 31.0016 YX= 6.1402 ZX= 2.6656 XY= 1.0579 YY= 32.2897 ZY= 2.1662 XZ= 3.8137 YZ= 2.4019 ZZ= 23.1719 Eigenvalues: 21.9060 28.1374 36.4200 10 H Isotropic = 24.6064 Anisotropy = 6.7072 XX= 27.7462 YX= -2.8710 ZX= 0.0328 XY= -2.1027 YY= 24.4337 ZY= 0.0294 XZ= 0.0673 YZ= 0.1627 ZZ= 21.6392 Eigenvalues: 21.6312 23.1100 29.0779 11 H Isotropic = 24.4098 Anisotropy = 5.9212 XX= 27.1131 YX= 2.5065 ZX= 0.0441 XY= 1.8946 YY= 24.4647 ZY= -0.0139 XZ= 0.0069 YZ= -0.0229 ZZ= 21.6515 Eigenvalues: 21.6509 23.2212 28.3572 12 O Isotropic = 222.6681 Anisotropy = 71.7416 XX= 270.3445 YX= -2.8645 ZX= -0.0844 XY= 10.2539 YY= 172.2610 ZY= -0.3910 XZ= -1.4065 YZ= 0.3663 ZZ= 225.3988 Eigenvalues: 172.1220 225.3865 270.4958 13 H Isotropic = 28.1258 Anisotropy = 14.0187 XX= 30.3475 YX= 6.4816 ZX= 0.0581 XY= 3.4180 YY= 34.0317 ZY= 0.0921 XZ= 0.0307 YZ= 0.0837 ZZ= 19.9984 Eigenvalues: 19.9978 26.9081 37.4716 14 H Isotropic = 24.8697 Anisotropy = 5.7790 XX= 27.5295 YX= -2.4916 ZX= 0.0430 XY= -1.7690 YY= 24.9180 ZY= 0.0106 XZ= 0.0214 YZ= 0.0113 ZZ= 22.1618 Eigenvalues: 22.1613 23.7255 28.7224 15 H Isotropic = 24.7390 Anisotropy = 6.6379 XX= 28.0009 YX= 2.8161 ZX= 0.0303 XY= 1.8162 YY= 24.5528 ZY= -0.0274 XZ= 0.0641 YZ= -0.1646 ZZ= 21.6632 Eigenvalues: 21.6566 23.3961 29.1643 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.64337 -14.74424 -10.59166 -10.57408 -10.53997 Alpha occ. eigenvalues -- -10.53749 -10.53655 -10.53439 -1.17673 -1.02396 Alpha occ. eigenvalues -- -0.93992 -0.84607 -0.81489 -0.71233 -0.68293 Alpha occ. eigenvalues -- -0.62185 -0.59099 -0.57355 -0.52529 -0.50478 Alpha occ. eigenvalues -- -0.48964 -0.48798 -0.46446 -0.44599 -0.43402 Alpha occ. eigenvalues -- -0.39744 -0.35831 -0.30908 -0.24462 Alpha virt. eigenvalues -- 0.02313 0.05564 0.06594 0.07029 0.09686 Alpha virt. eigenvalues -- 0.09778 0.13087 0.14839 0.17123 0.21115 Alpha virt. eigenvalues -- 0.22353 0.24177 0.26634 0.29471 0.31297 Alpha virt. eigenvalues -- 0.32210 0.32867 0.35740 0.35837 0.36646 Alpha virt. eigenvalues -- 0.37249 0.38848 0.39821 0.40360 0.42400 Alpha virt. eigenvalues -- 0.43117 0.43962 0.44152 0.45258 0.47452 Alpha virt. eigenvalues -- 0.48147 0.48420 0.49915 0.50809 0.51359 Alpha virt. eigenvalues -- 0.51772 0.52762 0.53146 0.53756 0.55691 Alpha virt. eigenvalues -- 0.58071 0.59667 0.60661 0.62998 0.67268 Alpha virt. eigenvalues -- 0.68181 0.68608 0.71851 0.72002 0.72172 Alpha virt. eigenvalues -- 0.74668 0.75978 0.78260 0.78930 0.79820 Alpha virt. eigenvalues -- 0.80702 0.82412 0.83996 0.85628 0.88369 Alpha virt. eigenvalues -- 0.88920 0.90249 0.91594 0.93549 0.96039 Alpha virt. eigenvalues -- 0.99560 1.00378 1.03029 1.03979 1.05116 Alpha virt. eigenvalues -- 1.07779 1.08780 1.10002 1.12383 1.13037 Alpha virt. eigenvalues -- 1.15391 1.16574 1.19164 1.22457 1.24734 Alpha virt. eigenvalues -- 1.27161 1.28186 1.28705 1.29445 1.30867 Alpha virt. eigenvalues -- 1.34705 1.35092 1.35441 1.37459 1.39606 Alpha virt. eigenvalues -- 1.40804 1.41920 1.42433 1.45970 1.47124 Alpha virt. eigenvalues -- 1.51102 1.53190 1.54046 1.55670 1.56396 Alpha virt. eigenvalues -- 1.66990 1.68414 1.68952 1.72360 1.73604 Alpha virt. eigenvalues -- 1.77451 1.79438 1.80758 1.92023 1.92673 Alpha virt. eigenvalues -- 1.96630 1.96775 2.04523 2.06145 2.09330 Alpha virt. eigenvalues -- 2.11599 2.16571 2.17733 2.19046 2.20879 Alpha virt. eigenvalues -- 2.21528 2.25013 2.25505 2.27006 2.30721 Alpha virt. eigenvalues -- 2.33359 2.35628 2.40867 2.44301 2.45895 Alpha virt. eigenvalues -- 2.48036 2.50262 2.51408 2.55212 2.56156 Alpha virt. eigenvalues -- 2.58512 2.60431 2.64230 2.66487 2.67776 Alpha virt. eigenvalues -- 2.68407 2.72673 2.73119 2.73394 2.75506 Alpha virt. eigenvalues -- 2.76531 2.77163 2.77315 2.84937 2.85340 Alpha virt. eigenvalues -- 2.86241 2.88837 2.92249 2.94115 2.95890 Alpha virt. eigenvalues -- 2.96174 2.98531 3.00235 3.01662 3.04151 Alpha virt. eigenvalues -- 3.05211 3.06561 3.07295 3.07852 3.09363 Alpha virt. eigenvalues -- 3.10185 3.10342 3.12475 3.13029 3.13518 Alpha virt. eigenvalues -- 3.14067 3.16412 3.16618 3.19747 3.20524 Alpha virt. eigenvalues -- 3.26856 3.28188 3.29252 3.30050 3.30798 Alpha virt. eigenvalues -- 3.33070 3.33314 3.35767 3.37842 3.38485 Alpha virt. eigenvalues -- 3.39416 3.40664 3.41693 3.44036 3.45005 Alpha virt. eigenvalues -- 3.48463 3.52371 3.53141 3.54789 3.57222 Alpha virt. eigenvalues -- 3.60631 3.62575 3.65148 3.67322 3.67738 Alpha virt. eigenvalues -- 3.68631 3.71805 3.73262 3.74119 3.75544 Alpha virt. eigenvalues -- 3.75599 3.76297 3.77311 3.80094 3.80149 Alpha virt. eigenvalues -- 3.84131 3.84739 3.85255 3.85650 3.86337 Alpha virt. eigenvalues -- 3.88763 3.90630 3.94687 3.95204 3.95643 Alpha virt. eigenvalues -- 3.97092 3.97774 4.02667 4.06060 4.07344 Alpha virt. eigenvalues -- 4.08568 4.09282 4.13104 4.16179 4.17233 Alpha virt. eigenvalues -- 4.18358 4.21030 4.23299 4.23448 4.26236 Alpha virt. eigenvalues -- 4.26968 4.28795 4.29916 4.30863 4.33041 Alpha virt. eigenvalues -- 4.34201 4.35263 4.37358 4.39733 4.41466 Alpha virt. eigenvalues -- 4.51569 4.53826 4.59876 4.60669 4.63069 Alpha virt. eigenvalues -- 4.65256 4.68824 4.70545 4.72020 4.74198 Alpha virt. eigenvalues -- 4.78131 4.80940 4.84497 4.87060 4.90695 Alpha virt. eigenvalues -- 4.95244 4.98136 5.00069 5.00431 5.02663 Alpha virt. eigenvalues -- 5.08430 5.12866 5.13976 5.20064 5.27827 Alpha virt. eigenvalues -- 5.34003 5.35935 5.38697 5.48305 5.53306 Alpha virt. eigenvalues -- 5.54664 5.57212 5.60111 5.68280 5.74676 Alpha virt. eigenvalues -- 5.76476 5.84257 5.85712 5.90555 5.94953 Alpha virt. eigenvalues -- 5.99180 6.08190 6.10676 6.20669 6.33098 Alpha virt. eigenvalues -- 6.44515 6.50391 6.61010 6.64738 6.68976 Alpha virt. eigenvalues -- 6.77970 6.80308 6.85283 7.05786 7.26470 Alpha virt. eigenvalues -- 7.41719 8.47269 12.05881 12.34585 12.71224 Alpha virt. eigenvalues -- 12.86643 13.42313 13.66042 15.49716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171998 0.302222 -0.013960 -0.037643 -0.026401 0.439030 2 C 0.302222 5.253415 0.422769 -0.031545 -0.038579 -0.036007 3 C -0.013960 0.422769 4.762648 0.493733 -0.068100 -0.037021 4 C -0.037643 -0.031545 0.493733 4.943129 0.517189 -0.068851 5 C -0.026401 -0.038579 -0.068100 0.517189 4.980072 0.458125 6 C 0.439030 -0.036007 -0.037021 -0.068851 0.458125 4.898317 7 N -0.075025 0.004647 0.000196 0.003862 -0.073914 0.347477 8 H -0.004934 0.000641 0.000106 -0.000719 0.004538 -0.046271 9 H 0.004303 -0.000632 -0.000005 0.000761 -0.004986 -0.046032 10 H 0.008085 -0.002101 0.008310 -0.038061 0.426913 -0.066547 11 H -0.004458 0.013115 -0.064212 0.420698 -0.046877 0.009964 12 O 0.014035 -0.095102 0.395566 -0.062150 0.004159 -0.001177 13 H 0.003993 -0.005415 -0.049232 0.003346 -0.000576 -0.000299 14 H -0.037300 0.425529 -0.061672 0.005726 -0.000497 0.007022 15 H 0.414857 -0.025709 0.004858 -0.000424 0.006260 -0.060412 7 8 9 10 11 12 1 C -0.075025 -0.004934 0.004303 0.008085 -0.004458 0.014035 2 C 0.004647 0.000641 -0.000632 -0.002101 0.013115 -0.095102 3 C 0.000196 0.000106 -0.000005 0.008310 -0.064212 0.395566 4 C 0.003862 -0.000719 0.000761 -0.038061 0.420698 -0.062150 5 C -0.073914 0.004538 -0.004986 0.426913 -0.046877 0.004159 6 C 0.347477 -0.046271 -0.046032 -0.066547 0.009964 -0.001177 7 N 6.450786 0.388293 0.388445 -0.006297 -0.000107 -0.000002 8 H 0.388293 0.524016 -0.047275 -0.000343 0.000023 0.000000 9 H 0.388445 -0.047275 0.523500 0.002732 -0.000032 -0.000001 10 H -0.006297 -0.000343 0.002732 0.584054 -0.010976 -0.000093 11 H -0.000107 0.000023 -0.000032 -0.010976 0.564192 0.005219 12 O -0.000002 0.000000 -0.000001 -0.000093 0.005219 7.753244 13 H -0.000002 0.000000 0.000000 0.000041 -0.000963 0.346047 14 H -0.000155 -0.000050 0.000028 0.000056 -0.000337 -0.005474 15 H -0.005741 0.002807 -0.000356 -0.000360 0.000061 -0.000081 13 14 15 1 C 0.003993 -0.037300 0.414857 2 C -0.005415 0.425529 -0.025709 3 C -0.049232 -0.061672 0.004858 4 C 0.003346 0.005726 -0.000424 5 C -0.000576 -0.000497 0.006260 6 C -0.000299 0.007022 -0.060412 7 N -0.000002 -0.000155 -0.005741 8 H 0.000000 -0.000050 0.002807 9 H 0.000000 0.000028 -0.000356 10 H 0.000041 0.000056 -0.000360 11 H -0.000963 -0.000337 0.000061 12 O 0.346047 -0.005474 -0.000081 13 H 0.446814 0.003487 -0.000005 14 H 0.003487 0.587986 -0.009939 15 H -0.000005 -0.009939 0.580155 Mulliken charges: 1 1 C -0.158802 2 C -0.187248 3 C 0.206016 4 C -0.149051 5 C -0.137328 6 C 0.202681 7 N -0.422461 8 H 0.179168 9 H 0.179551 10 H 0.094589 11 H 0.114691 12 O -0.354189 13 H 0.252763 14 H 0.085589 15 H 0.094031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064771 2 C -0.101659 3 C 0.206016 4 C -0.034360 5 C -0.042739 6 C 0.202681 7 N -0.063742 12 O -0.101425 Electronic spatial extent (au): = 965.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0886 Y= -1.2942 Z= 1.0319 Tot= 1.9811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6572 YY= -40.2499 ZZ= -51.6428 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5261 YY= 3.9334 ZZ= -7.4595 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5387 YYY= -0.4836 ZZZ= 0.7566 XYY= -0.6572 XXY= -16.6855 XXZ= 13.1488 XZZ= -3.5815 YZZ= 0.0145 YYZ= 0.6288 XYZ= -0.0776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9165 YYYY= -281.8852 ZZZZ= -56.8977 XXXY= 56.8120 XXXZ= 45.8819 YYYX= 3.1402 YYYZ= -0.0562 ZZZX= 2.8614 ZZZY= -0.0206 XXYY= -156.5016 XXZZ= -166.6892 YYZZ= -67.7309 XXYZ= -0.3530 YYXZ= 2.6718 ZZXY= 0.5100 N-N= 3.459303957400D+02 E-N=-1.537431332536D+03 KE= 3.608090849125D+02 1\1\GINC-COMPUTE-0-44\SP\RM062X\CC-pVTZ\C6H7N1O1\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\6. Aminophenol (C6H7ON)\ \0,1\C\C,1,1.3874605\C,2,1.3863119,1,120.37\C,3,1.3880847,2,119.25903, 1,-0.0232211,0\C,4,1.3832212,3,120.21108,2,0.025304,0\C,1,1.3910826,2, 120.88948,3,0.0788397,0\N,6,1.40305,1,120.97835,2,-176.98112,0\H,7,1.0 081388,6,113.69321,1,-27.928734,0\H,7,1.0081411,6,113.63352,1,-155.552 79,0\H,5,1.0830053,6,119.33823,1,-179.54453,0\H,4,1.0810972,5,120.9791 5,6,179.92543,0\O,3,1.3680485,4,117.79797,5,179.9506,0\H,12,0.9599847, 3,109.31479,4,179.48659,0\H,2,1.0838576,1,119.70439,6,-179.90917,0\H,1 ,1.0828669,2,119.5806,3,-179.5724,0\\Version=EM64L-G09RevD.01\State=1- A\HF=-362.8095538\RMSD=4.369e-09\Dipole=-0.5054285,-0.4079278,-0.43086 82\Quadrupole=2.9892755,-5.5182622,2.5289867,-0.0209359,-3.6451674,2.9 325776\PG=C01 [X(C6H7N1O1)]\\@ 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 34 minutes 56.5 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:48:38 2016.