Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535957/Gau-26603.inp" -scrdir="/scratch/webmo-13362/535957/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26604. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ----------------------------------------- 4-(4-methoxyphenyl)morpholine rerun check ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 C 2 B17 3 A16 4 D15 0 C 18 B18 2 A17 3 D16 0 O 19 B19 18 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 19 B23 20 A22 21 D21 0 H 19 B24 20 A23 21 D22 0 H 18 B25 19 A24 20 D23 0 H 18 B26 19 A25 20 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.46149 B2 1.41418 B3 1.40595 B4 1.3948 B5 1.39896 B6 1.39801 B7 1.39113 B8 1.08442 B9 1.08589 B10 1.37113 B11 1.41557 B12 1.09194 B13 1.09893 B14 1.09901 B15 1.08443 B16 1.0859 B17 1.46758 B18 1.53324 B19 1.42357 B20 1.53291 B21 1.09509 B22 1.10261 B23 1.09516 B24 1.10332 B25 1.09884 B26 1.09186 B27 1.09941 B28 1.09323 A1 120.44236 A2 119.80494 A3 121.97668 A4 120.16349 A5 118.68844 A6 120.86613 A7 118.10309 A8 118.60258 A9 125.09411 A10 117.87407 A11 106.05182 A12 111.74659 A13 111.7396 A14 118.77962 A15 119.57788 A16 119.32702 A17 111.14481 A18 111.18375 A19 112.22191 A20 111.0981 A21 110.58012 A22 106.24514 A23 110.12498 A24 108.95239 A25 110.05887 A26 107.51278 A27 109.97565 D1 167.48905 D2 -178.07459 D3 1.25836 D4 -0.37627 D5 -0.78333 D6 -178.11681 D7 -179.69886 D8 179.58321 D9 -0.24052 D10 179.69391 D11 -61.47391 D12 60.8628 D13 179.93838 D14 177.27809 D15 -49.81673 D16 -93.56761 D17 -55.80204 D18 92.74409 D19 173.17775 D20 -66.24275 D21 179.704 D22 -62.8981 D23 63.75639 D24 -178.1333 D25 -148.7568 D26 -32.24527 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 1.461494 3 6 0 1.219223 0.000000 2.178020 4 6 0 1.218259 0.264279 3.558912 5 6 0 2.397459 0.314609 4.302157 6 6 0 3.632984 0.125266 3.673896 7 6 0 3.655444 -0.121134 2.297949 8 6 0 2.474339 -0.193907 1.566559 9 1 0 2.542169 -0.417955 0.507708 10 1 0 4.614908 -0.272821 1.812587 11 8 0 4.850879 0.161662 4.302710 12 6 0 4.869369 0.414720 5.695357 13 1 0 5.920121 0.395487 5.991800 14 1 0 4.444930 1.399416 5.935921 15 1 0 4.322314 -0.355851 6.256403 16 1 0 2.336493 0.523659 5.364493 17 1 0 0.278961 0.464543 4.065667 18 6 0 -1.135370 -0.775462 1.974714 19 6 0 -1.174297 -2.176533 1.353179 20 8 0 -1.204144 -2.108008 -0.068429 21 6 0 -0.067937 -1.417430 -0.579740 22 1 0 -0.188266 -1.392900 -1.667921 23 1 0 0.851044 -1.978141 -0.341358 24 1 0 -2.080019 -2.714231 1.653069 25 1 0 -0.295703 -2.754400 1.687020 26 1 0 -2.063887 -0.246022 1.719779 27 1 0 -1.079502 -0.849800 3.062611 28 1 0 -0.896399 0.543802 -0.330833 29 1 0 0.868998 0.548197 -0.373471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461494 0.000000 3 C 2.496052 1.414183 0.000000 4 C 3.770923 2.439911 1.405955 0.000000 5 C 4.935113 3.730437 2.449322 1.394797 0.000000 6 C 5.168343 4.255465 2.842460 2.421454 1.398958 7 C 4.319434 3.751880 2.442177 2.771000 2.406085 8 C 2.934972 2.484149 1.409539 2.399405 2.783522 9 H 2.625848 2.747184 2.171363 3.395296 3.867226 10 H 4.965610 4.636278 3.426171 3.856857 3.385278 11 O 6.486176 5.624026 4.210626 3.709405 2.458182 12 C 7.504654 6.465937 5.085982 4.232922 2.839254 13 H 8.432432 7.465114 6.066282 5.295627 3.907759 14 H 7.546584 6.460361 5.146394 4.165346 2.835159 15 H 7.612595 6.465306 5.137024 4.158867 2.823767 16 H 5.874624 4.578955 3.417035 2.139590 1.084425 17 H 4.101617 2.659950 2.159422 1.085903 2.136923 18 C 2.406221 1.467583 2.487324 3.021641 4.368767 19 C 2.819107 2.475481 3.338652 4.067819 5.259250 20 O 2.428651 2.869551 3.919558 4.965218 6.159760 21 C 1.532913 2.486033 3.357250 4.648752 5.736816 22 H 2.181186 3.430575 4.325789 5.660772 6.726320 23 H 2.180331 2.808486 3.224262 4.513912 5.404659 24 H 3.798179 3.424942 4.304372 4.835536 6.019913 25 H 3.243485 2.779392 3.181635 3.861151 4.848802 26 H 2.697740 2.094486 3.324053 3.796749 5.185229 27 H 3.356646 2.109754 2.605532 2.601384 3.870605 28 H 1.099410 2.076460 3.326547 4.436218 5.689167 29 H 1.093233 2.103039 2.633113 3.958059 4.924658 6 7 8 9 10 6 C 0.000000 7 C 1.398015 0.000000 8 C 2.425942 1.391127 0.000000 9 H 3.392597 2.128955 1.084420 0.000000 10 H 2.141756 1.085890 2.156105 2.453573 0.000000 11 O 1.371131 2.351192 3.641550 4.479748 2.538734 12 C 2.387203 3.647346 4.811815 5.746383 3.951375 13 H 3.267522 4.363507 5.639464 6.492112 4.429000 14 H 2.720198 4.021219 5.051062 6.032316 4.452769 15 H 2.715878 4.021090 5.043399 6.018328 4.454212 16 H 2.167424 3.399865 3.867584 4.951496 4.294367 17 H 3.393827 3.855966 3.390985 4.308130 4.941711 18 C 5.141568 4.846083 3.678967 3.975451 5.774480 19 C 5.813257 5.333259 4.157991 4.197564 6.111470 20 O 6.510784 5.758733 4.457377 4.150069 6.384943 21 C 5.845523 4.881091 3.544966 2.999025 5.381673 22 H 6.741051 5.667417 4.357627 3.624797 6.036471 23 H 5.318437 4.275404 3.075505 2.452549 4.659857 24 H 6.692151 6.327366 5.205930 5.286716 7.127971 25 H 5.260678 4.787367 3.774092 3.860475 5.503462 26 H 6.034133 5.749837 4.541112 4.765967 6.679494 27 H 4.850974 4.851327 3.911286 4.453148 5.858479 28 H 6.060390 5.298293 3.937789 3.667680 5.969558 29 H 4.919315 3.917750 2.625177 2.123541 4.414155 11 12 13 14 15 11 O 0.000000 12 C 1.415573 0.000000 13 H 2.012704 1.091938 0.000000 14 H 2.089069 1.098929 1.785269 0.000000 15 H 2.089046 1.099009 1.785360 1.788492 0.000000 16 H 2.753282 2.556716 3.640375 2.353505 2.347877 17 H 4.588067 4.871366 5.961329 4.661237 4.671303 18 C 6.490989 7.163561 8.202930 7.180599 6.949478 19 C 7.104199 7.880038 8.857927 8.084841 7.587439 20 O 7.805226 8.744881 9.682407 8.959145 8.579935 21 C 7.108207 8.192107 9.073514 8.411566 8.193541 22 H 7.966057 9.114001 9.959018 9.331770 9.176911 23 H 6.491903 7.636403 8.452132 7.982991 7.629678 24 H 7.957934 8.626959 9.617545 8.822691 8.230584 25 H 6.467809 7.265539 8.190811 7.601378 6.925199 26 H 7.392681 8.019466 9.077780 7.927675 7.834321 27 H 6.142501 6.627174 7.689319 6.620743 6.294753 28 H 7.392357 8.341205 9.298528 8.278531 8.451983 29 H 6.153979 7.269901 8.127351 7.302074 7.529802 16 17 18 19 20 16 H 0.000000 17 H 2.433903 0.000000 18 C 5.023162 2.812477 0.000000 19 C 5.975561 4.055223 1.533239 0.000000 20 O 6.998459 5.090026 2.440254 1.423571 0.000000 21 C 6.699479 5.024138 2.841966 2.352965 1.424536 22 H 7.713783 6.045032 3.814056 3.273130 2.025281 23 H 6.404865 5.071080 3.279705 2.648173 2.077295 24 H 6.615450 4.635733 2.180514 1.095164 2.024405 25 H 5.585511 4.043488 2.168872 1.103316 2.079588 26 H 5.765388 3.390727 1.098837 2.156998 2.720999 27 H 4.342128 2.139870 1.091864 2.165956 3.376689 28 H 6.548949 4.551589 2.667042 3.211441 2.682473 29 H 5.922700 4.478960 3.359097 3.818446 3.383252 21 22 23 24 25 21 C 0.000000 22 H 1.095088 0.000000 23 H 1.102611 1.783940 0.000000 24 H 3.273469 4.043961 3.620870 0.000000 25 H 2.641508 3.622271 2.455997 1.785091 0.000000 26 H 3.262484 4.038538 3.968041 2.469162 3.069122 27 H 3.822589 4.844294 4.072735 2.542429 2.476710 28 H 2.143534 2.457655 3.068203 3.993946 3.912889 29 H 2.187255 2.561496 2.526606 4.842211 4.063163 26 27 28 29 26 H 0.000000 27 H 1.771089 0.000000 28 H 2.488345 3.673025 0.000000 29 H 3.689756 4.190192 1.765917 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 2.389851 0.833386 -1.010246 2 7 0 1.483387 -0.295177 -0.808671 3 6 0 0.128331 -0.074157 -0.469720 4 6 0 -0.790764 -1.136034 -0.535978 5 6 0 -2.144561 -0.960101 -0.250078 6 6 0 -2.632332 0.306091 0.090394 7 6 0 -1.736646 1.378143 0.144213 8 6 0 -0.383400 1.191417 -0.118643 9 1 0 0.276370 2.047851 -0.033849 10 1 0 -2.115882 2.359385 0.413473 11 8 0 -3.940718 0.594695 0.381658 12 6 0 -4.878944 -0.464119 0.331744 13 1 0 -5.843010 -0.026074 0.598245 14 1 0 -4.947144 -0.900595 -0.674478 15 1 0 -4.633635 -1.259535 1.049349 16 1 0 -2.808024 -1.815154 -0.318480 17 1 0 -0.451501 -2.120058 -0.845467 18 6 0 2.198947 -1.427391 -0.208783 19 6 0 2.949324 -0.998979 1.057795 20 8 0 3.836918 0.081140 0.789328 21 6 0 3.139894 1.210787 0.272262 22 1 0 3.898812 1.975128 0.074666 23 1 0 2.440040 1.599617 1.030395 24 1 0 3.568686 -1.816062 1.442699 25 1 0 2.224541 -0.709840 1.837792 26 1 0 2.923685 -1.810094 -0.940723 27 1 0 1.500289 -2.233405 0.024424 28 1 0 3.134231 0.529965 -1.760270 29 1 0 1.841039 1.684166 -1.422723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894089 0.3232914 0.3023044 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.4699199544 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.09D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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(RB3LYP) = -633.361440947 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 240 NOA= 52 NOB= 52 NVA= 188 NVB= 188 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= 29 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.26D-13 3.33D-08 XBig12= 3.87D+01 1.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.26D-13 3.33D-08 XBig12= 5.94D-02 1.55D-01. 3 vectors produced by pass 2 Test12= 3.26D-13 3.33D-08 XBig12= 3.50D-04 1.06D-02. 3 vectors produced by pass 3 Test12= 3.26D-13 3.33D-08 XBig12= 5.98D-07 1.60D-04. 3 vectors produced by pass 4 Test12= 3.26D-13 3.33D-08 XBig12= 9.83D-10 1.02D-05. 3 vectors produced by pass 5 Test12= 3.26D-13 3.33D-08 XBig12= 2.15D-12 3.65D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 142.8301 Anisotropy = 20.7332 XX= 142.4067 YX= 6.8922 ZX= 1.9233 XY= 18.1487 YY= 145.6295 ZY= -1.2178 XZ= -8.8075 YZ= 6.2020 ZZ= 140.4542 Eigenvalues: 129.7253 142.1128 156.6523 2 N Isotropic = 200.6113 Anisotropy = 52.3875 XX= 226.5571 YX= -5.0596 ZX= -13.2075 XY= -12.8258 YY= 170.4941 ZY= 2.4652 XZ= -19.8690 YZ= -27.2956 ZZ= 204.7828 Eigenvalues: 163.3594 202.9382 235.5363 3 C Isotropic = 54.4981 Anisotropy = 139.4147 XX= -10.5986 YX= 2.8171 ZX= 26.6248 XY= 2.7005 YY= 40.9698 ZY= -23.4133 XZ= 30.0011 YZ= -40.3123 ZZ= 133.1229 Eigenvalues: -17.4073 33.4603 147.4412 4 C Isotropic = 76.9411 Anisotropy = 142.1862 XX= 57.3386 YX= 13.2457 ZX= 24.7890 XY= 17.9070 YY= 18.5123 ZY= -33.8525 XZ= 33.6714 YZ= -49.0417 ZZ= 154.9724 Eigenvalues: -2.3833 61.4746 171.7318 5 C Isotropic = 85.2636 Anisotropy = 143.0285 XX= 52.4596 YX= -43.9588 ZX= 12.7700 XY= -24.2752 YY= 31.7228 ZY= -27.0885 XZ= 17.5475 YZ= -28.3591 ZZ= 171.6085 Eigenvalues: 5.3012 69.8737 180.6159 6 C Isotropic = 46.2745 Anisotropy = 117.2862 XX= -14.4363 YX= 1.9348 ZX= 24.9804 XY= 4.6509 YY= 37.0953 ZY= -18.5169 XZ= 22.6535 YZ= -20.9850 ZZ= 116.1644 Eigenvalues: -19.4699 33.8281 124.4653 7 C Isotropic = 78.1946 Anisotropy = 133.8534 XX= 61.5888 YX= 18.7271 ZX= 22.9897 XY= 15.3980 YY= 17.6247 ZY= -33.5775 XZ= 19.7738 YZ= -40.7932 ZZ= 155.3702 Eigenvalues: 0.2739 66.8796 167.4302 8 C Isotropic = 79.4159 Anisotropy = 140.9532 XX= 45.6787 YX= -41.4829 ZX= 11.8275 XY= -29.5736 YY= 28.7849 ZY= -23.3676 XZ= 9.2262 YZ= -39.3743 ZZ= 163.7840 Eigenvalues: -1.3982 66.2611 173.3847 9 H Isotropic = 25.8107 Anisotropy = 8.9231 XX= 29.6833 YX= -2.9595 ZX= -1.9810 XY= -2.3718 YY= 25.9516 ZY= 1.3441 XZ= -2.2173 YZ= 1.9143 ZZ= 21.7972 Eigenvalues: 21.0508 24.6219 31.7595 10 H Isotropic = 25.6792 Anisotropy = 5.8387 XX= 29.0396 YX= 1.5104 ZX= -0.9025 XY= 1.0307 YY= 26.1754 ZY= 0.6355 XZ= -0.6705 YZ= 0.0309 ZZ= 21.8226 Eigenvalues: 21.6869 25.7790 29.5717 11 O Isotropic = 247.6605 Anisotropy = 65.9000 XX= 259.1614 YX= -31.7387 ZX= -0.3991 XY= -72.0807 YY= 193.2323 ZY= -6.6294 XZ= -9.9144 YZ= -13.2499 ZZ= 290.5879 Eigenvalues: 163.7170 287.6707 291.5938 12 C Isotropic = 137.6724 Anisotropy = 64.8567 XX= 148.0669 YX= 36.0529 ZX= 2.5371 XY= 32.4881 YY= 145.1229 ZY= -0.7081 XZ= 1.7043 YZ= -1.1266 ZZ= 119.8274 Eigenvalues: 111.7319 120.3751 180.9102 13 H Isotropic = 28.3991 Anisotropy = 8.2251 XX= 33.5295 YX= -0.0937 ZX= -1.6798 XY= 2.0524 YY= 27.1369 ZY= 0.2414 XZ= -1.2524 YZ= 0.6411 ZZ= 24.5309 Eigenvalues: 24.1773 27.1375 33.8825 14 H Isotropic = 28.7329 Anisotropy = 8.1527 XX= 29.8870 YX= 3.2382 ZX= 2.9526 XY= 1.9023 YY= 28.3076 ZY= 3.2903 XZ= 2.4800 YZ= 2.2050 ZZ= 28.0041 Eigenvalues: 25.3825 26.6481 34.1680 15 H Isotropic = 28.7371 Anisotropy = 7.9476 XX= 28.2970 YX= 3.3612 ZX= -1.9511 XY= 1.6530 YY= 30.6475 ZY= -3.1298 XZ= -2.0944 YZ= -2.5550 ZZ= 27.2667 Eigenvalues: 25.4523 26.7234 34.0355 16 H Isotropic = 25.9194 Anisotropy = 7.1350 XX= 29.1873 YX= -2.2496 ZX= -1.6726 XY= -1.5302 YY= 26.5677 ZY= 1.3646 XZ= -1.6179 YZ= 1.3046 ZZ= 22.0033 Eigenvalues: 21.4656 25.6166 30.6761 17 H Isotropic = 25.7270 Anisotropy = 8.9726 XX= 31.1682 YX= 2.6266 ZX= -0.0922 XY= 1.1745 YY= 24.9019 ZY= 0.9606 XZ= 0.2593 YZ= 0.7502 ZZ= 21.1109 Eigenvalues: 20.9161 24.5562 31.7087 18 C Isotropic = 136.5718 Anisotropy = 31.2997 XX= 138.2721 YX= -5.6867 ZX= 4.1654 XY= -16.7830 YY= 140.7989 ZY= -6.2239 XZ= 9.7360 YZ= -16.8707 ZZ= 130.6444 Eigenvalues: 123.0951 129.1821 157.4383 19 C Isotropic = 126.5447 Anisotropy = 45.6568 XX= 126.2115 YX= 14.9614 ZX= -3.1663 XY= 25.6889 YY= 141.5292 ZY= -9.6635 XZ= -13.9818 YZ= 2.3783 ZZ= 111.8935 Eigenvalues: 106.3562 116.2954 156.9826 20 O Isotropic = 291.8176 Anisotropy = 46.0805 XX= 312.7276 YX= -5.6876 ZX= -9.8268 XY= -8.2356 YY= 263.8669 ZY= 13.4723 XZ= -16.7765 YZ= 2.4787 ZZ= 298.8583 Eigenvalues: 261.7870 291.1279 322.5379 21 C Isotropic = 127.0365 Anisotropy = 49.7095 XX= 120.0314 YX= -10.9033 ZX= 6.2687 XY= -25.9468 YY= 141.3837 ZY= -9.8174 XZ= 2.7093 YZ= -26.7183 ZZ= 119.6944 Eigenvalues: 105.5597 115.3736 160.1761 22 H Isotropic = 28.7951 Anisotropy = 7.4907 XX= 28.8082 YX= 2.2026 ZX= 1.3172 XY= 3.1923 YY= 32.2827 ZY= -0.5513 XZ= 0.5577 YZ= -1.6927 ZZ= 25.2944 Eigenvalues: 24.5896 28.0068 33.7889 23 H Isotropic = 28.3635 Anisotropy = 6.0415 XX= 28.3318 YX= -1.4801 ZX= 0.7198 XY= -4.0454 YY= 29.6271 ZY= 3.6323 XZ= 2.8309 YZ= 2.7655 ZZ= 27.1317 Eigenvalues: 23.1235 29.5759 32.3912 24 H Isotropic = 28.9013 Anisotropy = 7.5205 XX= 28.0612 YX= -0.2053 ZX= 2.0077 XY= -1.6770 YY= 31.2819 ZY= -3.8504 XZ= 2.6733 YZ= -2.8652 ZZ= 27.3608 Eigenvalues: 24.6171 28.1717 33.9149 25 H Isotropic = 28.6731 Anisotropy = 4.7975 XX= 28.8354 YX= 1.3292 ZX= -0.9475 XY= 3.1579 YY= 26.1449 ZY= -2.3709 XZ= 0.1322 YZ= -0.5842 ZZ= 31.0391 Eigenvalues: 24.6826 29.4653 31.8715 26 H Isotropic = 28.8080 Anisotropy = 7.9147 XX= 28.4915 YX= -3.0916 ZX= -0.5283 XY= -4.5396 YY= 30.4287 ZY= 3.2016 XZ= -0.1298 YZ= 1.6057 ZZ= 27.5036 Eigenvalues: 24.8365 27.5030 34.0844 27 H Isotropic = 29.0208 Anisotropy = 5.9935 XX= 30.7934 YX= 0.7131 ZX= 1.4719 XY= 1.6927 YY= 32.3653 ZY= 0.1342 XZ= 1.8635 YZ= -1.8654 ZZ= 23.9036 Eigenvalues: 23.3814 30.6645 33.0164 28 H Isotropic = 28.8267 Anisotropy = 8.4934 XX= 29.4101 YX= 2.1283 ZX= -3.0681 XY= 3.1767 YY= 26.6569 ZY= -1.2739 XZ= -4.9483 YZ= 0.6092 ZZ= 30.4132 Eigenvalues: 24.2785 27.7127 34.4890 29 H Isotropic = 29.0499 Anisotropy = 5.0888 XX= 29.3128 YX= 0.1179 ZX= 0.1278 XY= -0.6345 YY= 30.4280 ZY= -3.3213 XZ= -1.2157 YZ= -3.0435 ZZ= 27.4088 Eigenvalues: 25.3069 29.4003 32.4424 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16879 -19.14621 -14.33949 -10.23609 -10.23400 Alpha occ. eigenvalues -- -10.22988 -10.22922 -10.21774 -10.21538 -10.21440 Alpha occ. eigenvalues -- -10.18354 -10.18195 -10.18144 -10.17925 -1.05401 Alpha occ. eigenvalues -- -1.03274 -0.93329 -0.83725 -0.77333 -0.75232 Alpha occ. eigenvalues -- -0.73974 -0.70454 -0.66535 -0.65680 -0.60585 Alpha occ. eigenvalues -- -0.59755 -0.56120 -0.53170 -0.51001 -0.48414 Alpha occ. eigenvalues -- -0.47503 -0.47074 -0.46384 -0.46154 -0.44810 Alpha occ. eigenvalues -- -0.43947 -0.42120 -0.41401 -0.40045 -0.39491 Alpha occ. eigenvalues -- -0.38382 -0.36998 -0.36732 -0.35982 -0.34591 Alpha occ. eigenvalues -- -0.32521 -0.31835 -0.30941 -0.27199 -0.24508 Alpha occ. eigenvalues -- -0.23912 -0.17547 Alpha virt. eigenvalues -- 0.00238 0.02697 0.08847 0.10383 0.11089 Alpha virt. eigenvalues -- 0.11285 0.12011 0.12926 0.14109 0.14632 Alpha virt. eigenvalues -- 0.14970 0.15595 0.15867 0.16556 0.16962 Alpha virt. eigenvalues -- 0.17410 0.18029 0.18759 0.19740 0.21178 Alpha virt. eigenvalues -- 0.22955 0.24041 0.24684 0.26015 0.26176 Alpha virt. eigenvalues -- 0.27082 0.28466 0.34288 0.35175 0.37359 Alpha virt. eigenvalues -- 0.38112 0.47872 0.48978 0.50959 0.52324 Alpha virt. eigenvalues -- 0.53235 0.54436 0.55340 0.55757 0.56241 Alpha virt. eigenvalues -- 0.56536 0.56912 0.57770 0.58583 0.58968 Alpha virt. eigenvalues -- 0.59824 0.61134 0.61978 0.62048 0.63582 Alpha virt. eigenvalues -- 0.63731 0.65702 0.66967 0.68525 0.72439 Alpha virt. eigenvalues -- 0.74128 0.75245 0.77278 0.78480 0.79839 Alpha virt. eigenvalues -- 0.82424 0.83083 0.83786 0.84991 0.85248 Alpha virt. eigenvalues -- 0.85764 0.86543 0.86835 0.88395 0.89209 Alpha virt. eigenvalues -- 0.90415 0.91333 0.92873 0.93437 0.93765 Alpha virt. eigenvalues -- 0.95012 0.96007 0.96509 0.97343 1.00061 Alpha virt. eigenvalues -- 1.03122 1.03957 1.04845 1.05569 1.09515 Alpha virt. eigenvalues -- 1.12655 1.14667 1.17193 1.17914 1.19536 Alpha virt. eigenvalues -- 1.22300 1.22789 1.27627 1.30175 1.32213 Alpha virt. eigenvalues -- 1.35049 1.36879 1.38278 1.40306 1.43146 Alpha virt. eigenvalues -- 1.43777 1.46702 1.47356 1.47658 1.50984 Alpha virt. eigenvalues -- 1.52679 1.53501 1.56330 1.61145 1.62683 Alpha virt. eigenvalues -- 1.64622 1.69747 1.70434 1.76908 1.81108 Alpha virt. eigenvalues -- 1.83413 1.83663 1.84231 1.85218 1.87194 Alpha virt. eigenvalues -- 1.89943 1.91345 1.94717 1.97305 1.98338 Alpha virt. eigenvalues -- 1.99021 1.99660 2.01699 2.04030 2.05210 Alpha virt. eigenvalues -- 2.05362 2.08192 2.09077 2.10367 2.11333 Alpha virt. eigenvalues -- 2.12028 2.12695 2.15283 2.15715 2.16748 Alpha virt. eigenvalues -- 2.23843 2.25150 2.25954 2.28430 2.29936 Alpha virt. eigenvalues -- 2.31898 2.33517 2.36278 2.36649 2.40510 Alpha virt. eigenvalues -- 2.42759 2.43545 2.47414 2.50520 2.53634 Alpha virt. eigenvalues -- 2.55740 2.59600 2.61604 2.63247 2.65504 Alpha virt. eigenvalues -- 2.69467 2.71280 2.73512 2.73882 2.76849 Alpha virt. eigenvalues -- 2.78284 2.80609 2.88129 2.93951 2.94247 Alpha virt. eigenvalues -- 2.99887 3.05950 3.22423 3.43593 3.92737 Alpha virt. eigenvalues -- 4.06371 4.11575 4.12186 4.12454 4.20287 Alpha virt. eigenvalues -- 4.23738 4.32508 4.36055 4.40457 4.46722 Alpha virt. eigenvalues -- 4.51324 4.55566 4.78746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002408 0.326674 -0.041097 0.004731 -0.000088 -0.000008 2 N 0.326674 6.975968 0.283180 -0.063728 0.004869 0.000333 3 C -0.041097 0.283180 4.551506 0.536440 -0.016678 -0.033649 4 C 0.004731 -0.063728 0.536440 5.009713 0.490108 -0.005550 5 C -0.000088 0.004869 -0.016678 0.490108 5.096104 0.470197 6 C -0.000008 0.000333 -0.033649 -0.005550 0.470197 4.518805 7 C 0.000112 0.005286 -0.016044 -0.038379 -0.065457 0.548287 8 C -0.006023 -0.070736 0.522202 -0.059738 -0.042489 -0.020558 9 H 0.004822 -0.010853 -0.041851 0.005874 0.000326 0.004257 10 H 0.000003 -0.000089 0.003723 0.000135 0.007888 -0.035636 11 O -0.000000 0.000000 0.000170 0.003951 -0.061798 0.273331 12 C 0.000000 -0.000000 -0.000009 0.000378 -0.006585 -0.044081 13 H 0.000000 -0.000000 0.000000 0.000001 0.000201 0.003257 14 H 0.000000 0.000000 -0.000008 -0.000172 0.004668 -0.003986 15 H -0.000000 0.000000 0.000002 -0.000203 0.005073 -0.004396 16 H 0.000002 -0.000105 0.003516 -0.037404 0.350779 -0.046055 17 H -0.000067 -0.006799 -0.038914 0.344834 -0.037906 0.003286 18 C -0.055040 0.329672 -0.036146 -0.011792 0.000202 -0.000007 19 C -0.016059 -0.056769 0.000056 0.000342 -0.000005 -0.000000 20 O -0.045385 -0.009193 -0.000518 0.000009 0.000000 -0.000000 21 C 0.345525 -0.051224 -0.001274 -0.000167 0.000006 -0.000001 22 H -0.033017 0.004313 -0.000094 0.000003 -0.000000 0.000000 23 H -0.050988 -0.005106 0.002612 -0.000035 -0.000007 0.000006 24 H 0.000008 0.004515 -0.000151 -0.000041 0.000000 0.000000 25 H -0.000544 -0.004711 0.004094 0.000182 -0.000039 0.000002 26 H -0.000910 -0.050910 0.003587 0.000215 -0.000011 0.000000 27 H 0.005451 -0.033964 -0.007636 0.006360 0.000047 -0.000010 28 H 0.370123 -0.053176 0.004102 -0.000090 0.000000 0.000000 29 H 0.349129 -0.032162 -0.008289 0.000084 -0.000017 -0.000015 7 8 9 10 11 12 1 C 0.000112 -0.006023 0.004822 0.000003 -0.000000 0.000000 2 N 0.005286 -0.070736 -0.010853 -0.000089 0.000000 -0.000000 3 C -0.016044 0.522202 -0.041851 0.003723 0.000170 -0.000009 4 C -0.038379 -0.059738 0.005874 0.000135 0.003951 0.000378 5 C -0.065457 -0.042489 0.000326 0.007888 -0.061798 -0.006585 6 C 0.548287 -0.020558 0.004257 -0.035636 0.273331 -0.044081 7 C 4.979070 0.513853 -0.041226 0.342107 -0.052845 0.004013 8 C 0.513853 5.027051 0.348956 -0.040316 0.003304 -0.000122 9 H -0.041226 0.348956 0.608415 -0.006782 -0.000059 0.000003 10 H 0.342107 -0.040316 -0.006782 0.594731 0.000010 -0.000221 11 O -0.052845 0.003304 -0.000059 0.000010 8.207999 0.253831 12 C 0.004013 -0.000122 0.000003 -0.000221 0.253831 4.889339 13 H -0.000108 0.000004 -0.000000 -0.000030 -0.034005 0.386347 14 H 0.000065 0.000003 0.000000 0.000034 -0.036439 0.361553 15 H 0.000058 -0.000011 -0.000000 0.000027 -0.036483 0.360679 16 H 0.004819 0.000687 0.000015 -0.000184 -0.007670 0.005965 17 H 0.000504 0.006232 -0.000198 0.000015 -0.000048 -0.000007 18 C -0.000095 0.004142 0.000052 0.000001 -0.000000 0.000000 19 C -0.000007 0.000481 -0.000025 0.000000 0.000000 0.000000 20 O 0.000000 0.000105 -0.000037 0.000000 0.000000 0.000000 21 C -0.000020 -0.000898 -0.000926 0.000001 0.000000 -0.000000 22 H 0.000002 0.000014 -0.000044 -0.000000 -0.000000 0.000000 23 H -0.000056 -0.000431 0.003154 -0.000006 0.000000 -0.000000 24 H 0.000000 -0.000007 -0.000001 0.000000 -0.000000 -0.000000 25 H -0.000015 -0.000035 0.000049 -0.000001 0.000000 -0.000000 26 H 0.000003 -0.000202 -0.000005 -0.000000 0.000000 -0.000000 27 H -0.000005 -0.000075 0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000169 0.000005 -0.000000 0.000000 -0.000000 29 H 0.000292 0.005980 0.002212 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000002 -0.000067 -0.055040 2 N -0.000000 0.000000 0.000000 -0.000105 -0.006799 0.329672 3 C 0.000000 -0.000008 0.000002 0.003516 -0.038914 -0.036146 4 C 0.000001 -0.000172 -0.000203 -0.037404 0.344834 -0.011792 5 C 0.000201 0.004668 0.005073 0.350779 -0.037906 0.000202 6 C 0.003257 -0.003986 -0.004396 -0.046055 0.003286 -0.000007 7 C -0.000108 0.000065 0.000058 0.004819 0.000504 -0.000095 8 C 0.000004 0.000003 -0.000011 0.000687 0.006232 0.004142 9 H -0.000000 0.000000 -0.000000 0.000015 -0.000198 0.000052 10 H -0.000030 0.000034 0.000027 -0.000184 0.000015 0.000001 11 O -0.034005 -0.036439 -0.036483 -0.007670 -0.000048 -0.000000 12 C 0.386347 0.361553 0.360679 0.005965 -0.000007 0.000000 13 H 0.543046 -0.032531 -0.032301 -0.000124 -0.000000 0.000000 14 H -0.032531 0.609053 -0.051811 0.001751 0.000004 -0.000000 15 H -0.032301 -0.051811 0.610489 0.002099 0.000001 0.000000 16 H -0.000124 0.001751 0.002099 0.600189 -0.006328 -0.000001 17 H -0.000000 0.000004 0.000001 -0.006328 0.603343 0.000470 18 C 0.000000 -0.000000 0.000000 -0.000001 0.000470 5.008175 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000219 0.347138 20 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.045034 21 C 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.014779 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000155 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000514 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.033371 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.051676 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000274 0.366309 27 H 0.000000 -0.000000 0.000000 0.000013 0.003382 0.352069 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.002091 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005489 19 20 21 22 23 24 1 C -0.016059 -0.045385 0.345525 -0.033017 -0.050988 0.000008 2 N -0.056769 -0.009193 -0.051224 0.004313 -0.005106 0.004515 3 C 0.000056 -0.000518 -0.001274 -0.000094 0.002612 -0.000151 4 C 0.000342 0.000009 -0.000167 0.000003 -0.000035 -0.000041 5 C -0.000005 0.000000 0.000006 -0.000000 -0.000007 0.000000 6 C -0.000000 -0.000000 -0.000001 0.000000 0.000006 0.000000 7 C -0.000007 0.000000 -0.000020 0.000002 -0.000056 0.000000 8 C 0.000481 0.000105 -0.000898 0.000014 -0.000431 -0.000007 9 H -0.000025 -0.000037 -0.000926 -0.000044 0.003154 -0.000001 10 H 0.000000 0.000000 0.000001 -0.000000 -0.000006 0.000000 11 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000219 -0.000001 0.000005 -0.000000 -0.000000 -0.000001 18 C 0.347138 -0.045034 -0.014779 -0.000155 -0.000514 -0.033371 19 C 4.897068 0.261611 -0.034926 0.006083 -0.008765 0.366339 20 O 0.261611 8.189632 0.259986 -0.036106 -0.040248 -0.036355 21 C -0.034926 0.259986 4.908623 0.365570 0.352649 0.005991 22 H 0.006083 -0.036106 0.365570 0.587079 -0.037459 -0.000133 23 H -0.008765 -0.040248 0.352649 -0.037459 0.635847 -0.000144 24 H 0.366339 -0.036355 0.005991 -0.000133 -0.000144 0.588123 25 H 0.351704 -0.040832 -0.008589 -0.000109 0.013083 -0.037560 26 H -0.051630 0.001799 -0.002320 0.000068 0.000316 -0.002160 27 H -0.029470 0.002922 0.000041 0.000018 0.000096 0.000902 28 H -0.002476 0.001680 -0.052858 -0.002315 0.006284 0.000058 29 H 0.000042 0.002981 -0.034371 0.001657 -0.000677 0.000023 25 26 27 28 29 1 C -0.000544 -0.000910 0.005451 0.370123 0.349129 2 N -0.004711 -0.050910 -0.033964 -0.053176 -0.032162 3 C 0.004094 0.003587 -0.007636 0.004102 -0.008289 4 C 0.000182 0.000215 0.006360 -0.000090 0.000084 5 C -0.000039 -0.000011 0.000047 0.000000 -0.000017 6 C 0.000002 0.000000 -0.000010 0.000000 -0.000015 7 C -0.000015 0.000003 -0.000005 -0.000001 0.000292 8 C -0.000035 -0.000202 -0.000075 0.000169 0.005980 9 H 0.000049 -0.000005 0.000000 0.000005 0.002212 10 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 11 O 0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000013 -0.000000 0.000000 17 H -0.000004 -0.000274 0.003382 -0.000014 -0.000000 18 C -0.051676 0.366309 0.352069 -0.002091 0.005489 19 C 0.351704 -0.051630 -0.029470 -0.002476 0.000042 20 O -0.040832 0.001799 0.002922 0.001680 0.002981 21 C -0.008589 -0.002320 0.000041 -0.052858 -0.034371 22 H -0.000109 0.000068 0.000018 -0.002315 0.001657 23 H 0.013083 0.000316 0.000096 0.006284 -0.000677 24 H -0.037560 -0.002160 0.000902 0.000058 0.000023 25 H 0.637102 0.006399 0.000527 0.000358 0.000073 26 H 0.006399 0.600662 -0.027419 0.007739 0.000117 27 H 0.000527 -0.027419 0.576766 0.000088 -0.000131 28 H 0.000358 0.007739 0.000088 0.595581 -0.024592 29 H 0.000073 0.000117 -0.000131 -0.024592 0.579106 Mulliken charges: 1 1 C -0.159760 2 N -0.485282 3 C 0.327169 4 C -0.186065 5 C -0.199390 6 C 0.372190 7 C -0.184214 8 C -0.191542 9 H 0.123866 10 H 0.134588 11 O -0.513247 12 C -0.211083 13 H 0.166242 14 H 0.147815 15 H 0.146775 16 H 0.128037 17 H 0.128267 18 C -0.163017 19 C -0.030951 20 O -0.467018 21 C -0.036043 22 H 0.144624 23 H 0.130388 24 H 0.143964 25 H 0.130542 26 H 0.148626 27 H 0.150026 28 H 0.151425 29 H 0.153067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144732 2 N -0.485282 3 C 0.327169 4 C -0.057798 5 C -0.071353 6 C 0.372190 7 C -0.049626 8 C -0.067676 11 O -0.513247 12 C 0.249749 18 C 0.135635 19 C 0.243555 20 O -0.467018 21 C 0.238969 Electronic spatial extent (au): = 3673.1810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8394 Y= -1.1162 Z= -0.1315 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6682 YY= -75.9621 ZZ= -86.2507 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3745 YY= 5.3316 ZZ= -4.9571 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.0453 YYY= 1.5569 ZZZ= 6.6974 XYY= 11.9484 XXY= -23.3654 XXZ= -11.0393 XZZ= 3.2832 YZZ= -0.5902 YYZ= 1.8135 XYZ= -4.3307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3736.0752 YYYY= -582.0598 ZZZZ= -294.8974 XXXY= 94.8266 XXXZ= -84.5324 YYYX= -6.2984 YYYZ= 4.5975 ZZZX= 0.2577 ZZZY= -4.2756 XXYY= -701.6701 XXZZ= -701.6189 YYZZ= -150.4061 XXYZ= -18.5406 YYXZ= 4.1057 ZZXY= -3.3957 N-N= 8.954699199544D+02 E-N=-3.264118619190D+03 KE= 6.274574921182D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C11H15N1O2\HILL\21-Oct-2020\0\ \#N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-(4-methoxyphenyl)morpholin e rerun check\\0,1\C\N,1,1.461493725\C,2,1.414183292,1,120.442365\C,3, 1.40595466,2,119.8049393,1,167.4890478,0\C,4,1.394796597,3,121.9766786 ,2,-178.0745911,0\C,5,1.398958152,4,120.1634866,3,1.25836285,0\C,6,1.3 98014802,5,118.6884428,4,-0.37627139,0\C,7,1.391127101,6,120.8661349,5 ,-0.78333206,0\H,8,1.084419509,7,118.1030912,6,-178.1168076,0\H,7,1.08 5889844,6,118.60258,5,-179.6988592,0\O,6,1.371131252,5,125.094112,4,17 9.5832103,0\C,11,1.41557286,6,117.8740746,5,-0.24052009,0\H,12,1.09193 8394,11,106.0518236,6,179.6939075,0\H,12,1.098929139,11,111.7465914,6, -61.4739077,0\H,12,1.099008669,11,111.7395968,6,60.86279989,0\H,5,1.08 4425018,4,118.7796164,3,179.9383833,0\H,4,1.085903337,3,119.5778763,8, 177.2780891,0\C,2,1.467583138,3,119.3270189,4,-49.81672558,0\C,18,1.53 3239157,2,111.1448133,3,-93.5676136,0\O,19,1.423571106,18,111.1837486, 2,-55.80204093,0\C,1,1.53291317,2,112.2219138,3,92.74408727,0\H,21,1.0 95088067,1,111.0981023,2,173.1777502,0\H,21,1.102610555,1,110.5801169, 2,-66.24275456,0\H,19,1.095164374,20,106.2451406,21,179.7039989,0\H,19 ,1.1033164,20,110.1249829,21,-62.89809888,0\H,18,1.098837075,19,108.95 23934,20,63.75639201,0\H,18,1.091864036,19,110.0588702,20,-178.1332954 ,0\H,1,1.099409791,2,107.5127811,3,-148.7567991,0\H,1,1.093233047,2,10 9.9756459,3,-32.2452748,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-633. 3614409\RMSD=6.764e-09\Dipole=-0.0424332,0.1209673,0.5367843\Quadrupol e=-2.2529058,-4.4987685,6.7516742,-0.9049834,-0.863325,-0.795766\PG=C0 1 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 8 minutes 33.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 14:27:47 2020.