Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262030/Gau-1009272.inp" -scrdir="/scratch/webmo-1704971/262030/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1009274. 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 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; -------------------------------- C7H7O3N 4-nitrobenzyl alcohol C1 -------------------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50777 B2 1.39826 B3 1.38442 B4 1.39026 B5 1.38687 B6 1.39368 B7 1.0807 B8 1.08051 B9 1.47161 B10 1.2264 B11 1.22583 B12 1.08032 B13 1.08466 B14 1.42041 B15 0.96221 B16 1.09777 B17 1.09802 A1 119.03996 A2 120.90988 A3 118.6367 A4 121.6677 A5 119.28254 A6 119.37204 A7 121.39126 A8 119.07771 A9 117.72056 A10 117.79185 A11 119.67839 A12 119.22821 A13 110.16649 A14 108.91074 A15 108.97067 A16 108.86955 D1 -179.62653 D2 -0.10705 D3 0.00809 D4 0.13237 D5 179.87253 D6 179.95957 D7 -179.9483 D8 -0.04031 D9 179.96852 D10 179.91377 D11 179.85544 D12 -176.75823 D13 -176.7863 D14 -55.1637 D15 61.76041 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 1.507767 3 6 0 1.222476 0.000000 2.186512 4 6 0 1.267662 -0.007742 3.570168 5 6 0 0.069865 -0.013275 4.275906 6 6 0 -1.156649 -0.011382 3.628549 7 6 0 -1.186042 -0.005115 2.239632 8 1 0 -2.131696 -0.003027 1.716527 9 1 0 -2.066891 -0.014750 4.210745 10 7 0 0.106574 -0.020361 5.747040 11 8 0 1.206105 -0.021835 6.290251 12 8 0 -0.963256 -0.024551 6.345454 13 1 0 2.204987 -0.008010 4.107302 14 1 0 2.151237 0.006751 1.626303 15 8 0 -1.331201 0.075399 -0.489686 16 1 0 -1.313526 0.023286 -1.450323 17 1 0 0.593023 0.852096 -0.356868 18 1 0 0.491615 -0.915339 -0.355114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507767 0.000000 3 C 2.505051 1.398264 0.000000 4 C 3.788552 2.420852 1.384416 0.000000 5 C 4.276497 2.769052 2.386264 1.390257 0.000000 6 C 3.808456 2.415716 2.782056 2.425016 1.386871 7 C 2.534300 1.393681 2.409109 2.791236 2.392442 8 H 2.736897 2.141896 3.386940 3.871904 3.376003 9 H 4.690696 3.402697 3.862340 3.395531 2.137750 10 N 5.748064 4.240660 3.731355 2.467196 1.471609 11 O 6.404875 4.932273 4.103830 2.720816 2.312726 12 O 6.418197 4.932715 4.698386 3.560827 2.313114 13 H 4.661755 3.408755 2.157505 1.080320 2.141775 14 H 2.696799 2.154511 1.084655 2.135305 3.369407 15 O 1.420414 2.401583 3.699863 4.821143 4.968070 16 H 1.956868 3.236695 4.433782 5.645249 5.891079 17 H 1.097770 2.134153 2.755187 4.076281 4.741851 18 H 1.098015 2.133040 2.798547 4.102904 4.736870 6 7 8 9 10 6 C 0.000000 7 C 1.389242 0.000000 8 H 2.146303 1.080697 0.000000 9 H 1.080511 2.158998 2.495087 0.000000 10 N 2.466538 3.738047 4.610334 2.661612 0.000000 11 O 3.559125 4.704270 5.662174 3.877744 1.226397 12 O 2.723811 4.111908 4.774168 2.403141 1.225828 13 H 3.395558 3.871341 4.952035 4.273136 2.663125 14 H 3.866708 3.393191 4.283894 4.946960 4.600202 15 O 4.122847 2.734362 2.348259 4.758511 6.401025 16 H 5.081413 3.692266 3.270938 5.711103 7.336254 17 H 4.437397 3.262161 3.529065 5.356272 6.185103 18 H 4.404939 3.221141 3.464935 5.310752 6.179444 11 12 13 14 15 11 O 0.000000 12 O 2.170065 0.000000 13 H 2.400672 3.879094 0.000000 14 H 4.758835 5.654329 2.481625 0.000000 15 O 7.239816 6.845766 5.800335 4.075475 0.000000 16 H 8.140459 7.803789 6.577850 4.633625 0.962212 17 H 6.732296 6.936255 4.823590 2.660000 2.079312 18 H 6.743124 6.914316 4.865393 2.744195 2.079022 16 17 18 16 H 0.000000 17 H 2.348937 0.000000 18 H 2.310636 1.770343 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106398 0.477562 0.021530 2 6 0 1.610587 0.288418 0.009857 3 6 0 0.783907 1.416084 -0.000671 4 6 0 -0.594508 1.287364 -0.003836 5 6 0 -1.144472 0.010522 0.001399 6 6 0 -0.348409 -1.125094 0.009809 7 6 0 1.033232 -0.980041 0.014422 8 1 0 1.670806 -1.852605 0.020463 9 1 0 -0.811857 -2.101164 0.012596 10 7 0 -2.608602 -0.137585 -0.003063 11 8 0 -3.285417 0.885115 -0.010537 12 8 0 -3.068132 -1.274013 0.001109 13 1 0 -1.244940 2.149899 -0.011770 14 1 0 1.223248 2.407757 -0.007091 15 8 0 3.759775 -0.781936 -0.044333 16 1 0 4.710149 -0.643720 0.015139 17 1 0 3.393067 1.107846 -0.830328 18 1 0 3.389514 1.012867 0.937462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4704826 0.5704812 0.4914925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2774505544 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.49D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -551.454142280 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 339 NBasis= 339 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 339 NOA= 40 NOB= 40 NVA= 299 NVB= 299 **** Warning!!: The largest alpha MO coefficient is 0.19327813D+03 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= 18 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= 3.99D-13 3.33D-08 XBig12= 3.97D+02 9.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.99D-13 3.33D-08 XBig12= 7.67D-01 3.87D-01. 3 vectors produced by pass 2 Test12= 3.99D-13 3.33D-08 XBig12= 3.40D-03 3.92D-02. 3 vectors produced by pass 3 Test12= 3.99D-13 3.33D-08 XBig12= 1.89D-05 1.52D-03. 3 vectors produced by pass 4 Test12= 3.99D-13 3.33D-08 XBig12= 6.27D-08 8.31D-05. 3 vectors produced by pass 5 Test12= 3.99D-13 3.33D-08 XBig12= 2.40D-10 4.83D-06. 3 vectors produced by pass 6 Test12= 3.99D-13 3.33D-08 XBig12= 9.29D-13 2.65D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 115.4922 Anisotropy = 60.3551 XX= 117.8919 YX= -33.1363 ZX= -2.3783 XY= -22.8117 YY= 134.9344 ZY= 1.3748 XZ= -1.8633 YZ= 0.7703 ZZ= 93.6503 Eigenvalues: 93.2855 97.4621 155.7289 2 C Isotropic = 29.0549 Anisotropy = 197.0929 XX= -71.6792 YX= -3.6762 ZX= -1.3717 XY= -6.9362 YY= -1.5884 ZY= 1.1719 XZ= -0.3585 YZ= 1.8559 ZZ= 160.4325 Eigenvalues: -72.0811 -1.2043 160.4502 3 C Isotropic = 54.7878 Anisotropy = 170.3671 XX= 26.6089 YX= -24.0696 ZX= -0.3933 XY= -41.4390 YY= -30.5742 ZY= 1.2306 XZ= -2.2612 YZ= 2.5054 ZZ= 168.3287 Eigenvalues: -45.4667 41.4642 168.3658 4 C Isotropic = 54.6978 Anisotropy = 182.6873 XX= 8.0401 YX= 40.2702 ZX= -0.8998 XY= 19.8523 YY= -20.4251 ZY= 1.2699 XZ= -0.7963 YZ= 1.2919 ZZ= 176.4784 Eigenvalues: -39.4637 27.0677 176.4893 5 C Isotropic = 29.6566 Anisotropy = 110.5489 XX= -43.4716 YX= -9.4205 ZX= -0.4984 XY= -7.4101 YY= 29.0873 ZY= 0.3396 XZ= 0.1571 YZ= 0.3359 ZZ= 103.3540 Eigenvalues: -44.4349 30.0488 103.3558 6 C Isotropic = 53.0318 Anisotropy = 185.5876 XX= 13.8670 YX= -34.0864 ZX= -0.3972 XY= -12.0660 YY= -31.5201 ZY= 0.9655 XZ= -0.7178 YZ= 1.1546 ZZ= 176.7487 Eigenvalues: -41.1945 23.5331 176.7569 7 C Isotropic = 53.9087 Anisotropy = 192.0947 XX= 4.0858 YX= 33.0297 ZX= -0.8507 XY= 40.9207 YY= -24.3173 ZY= 0.7635 XZ= -2.1088 YZ= 1.0712 ZZ= 181.9576 Eigenvalues: -49.7354 29.4897 181.9718 8 H Isotropic = 23.7960 Anisotropy = 9.7174 XX= 28.2769 YX= 3.7000 ZX= -0.0865 XY= 3.4349 YY= 23.8996 ZY= -0.0607 XZ= -0.0934 YZ= 0.0180 ZZ= 19.2115 Eigenvalues: 19.2106 21.9032 30.2743 9 H Isotropic = 23.1465 Anisotropy = 6.1247 XX= 27.1090 YX= -1.0365 ZX= 0.0201 XY= -0.4067 YY= 22.9132 ZY= -0.0201 XZ= 0.0272 YZ= -0.0054 ZZ= 19.4174 Eigenvalues: 19.4173 22.7926 27.2297 10 N Isotropic = -144.1566 Anisotropy = 281.5268 XX= -283.9864 YX= -8.6570 ZX= -1.0795 XY= -9.1572 YY= -192.0018 ZY= 1.1719 XZ= -1.0680 YZ= 1.1227 ZZ= 43.5186 Eigenvalues: -284.8438 -191.1538 43.5280 11 O Isotropic = -303.5811 Anisotropy = 716.1009 XX= -461.6521 YX= 161.3530 ZX= -3.0134 XY= -39.5255 YY= -622.8816 ZY= 3.8480 XZ= -1.9263 YZ= 4.4668 ZZ= 173.7904 Eigenvalues: -643.3349 -441.2278 173.8195 12 O Isotropic = -304.2494 Anisotropy = 718.8485 XX= -445.7133 YX= -125.2787 ZX= -1.4606 XY= 74.3406 YY= -641.9900 ZY= 4.3821 XZ= -2.5987 YZ= 3.7843 ZZ= 174.9550 Eigenvalues: -645.2585 -442.4726 174.9829 13 H Isotropic = 23.2694 Anisotropy = 5.8380 XX= 26.6976 YX= 1.7536 ZX= 0.0076 XY= 0.8357 YY= 23.5470 ZY= -0.0240 XZ= -0.0056 YZ= -0.0287 ZZ= 19.5635 Eigenvalues: 19.5633 23.0835 27.1614 14 H Isotropic = 24.6615 Anisotropy = 7.3107 XX= 28.5325 YX= -2.2935 ZX= 0.0612 XY= -2.1972 YY= 24.5000 ZY= -0.0569 XZ= 0.0805 YZ= -0.1427 ZZ= 20.9519 Eigenvalues: 20.9491 23.5001 29.5353 15 O Isotropic = 299.4359 Anisotropy = 105.4544 XX= 368.6111 YX= -5.8523 ZX= 2.8167 XY= 26.3849 YY= 262.0906 ZY= 2.0603 XZ= 4.4178 YZ= 3.7737 ZZ= 267.6061 Eigenvalues: 260.2076 268.3613 369.7389 16 H Isotropic = 31.3525 Anisotropy = 18.9103 XX= 43.9028 YX= 0.3336 ZX= 1.0940 XY= -0.7936 YY= 28.6155 ZY= 0.3942 XZ= 1.1014 YZ= 0.3795 ZZ= 21.5392 Eigenvalues: 21.4634 28.6348 43.9594 17 H Isotropic = 26.7086 Anisotropy = 7.1340 XX= 26.7119 YX= -1.8731 ZX= -0.1404 XY= -1.5261 YY= 29.7521 ZY= -3.5654 XZ= -3.8510 YZ= -3.4098 ZZ= 23.6619 Eigenvalues: 20.9628 27.6985 31.4646 18 H Isotropic = 26.6920 Anisotropy = 6.7645 XX= 26.6327 YX= -1.8569 ZX= -0.0276 XY= -1.5984 YY= 29.1016 ZY= 3.7831 XZ= 3.9867 YZ= 3.6077 ZZ= 24.3418 Eigenvalues: 21.1246 27.7498 31.2017 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16066 -19.16062 -19.15328 -14.55555 -10.25139 Alpha occ. eigenvalues -- -10.24074 -10.21533 -10.20706 -10.20563 -10.20305 Alpha occ. eigenvalues -- -10.19710 -1.23602 -1.06261 -1.05555 -0.90187 Alpha occ. eigenvalues -- -0.82734 -0.78146 -0.74750 -0.67225 -0.64544 Alpha occ. eigenvalues -- -0.59897 -0.57022 -0.55104 -0.54168 -0.52056 Alpha occ. eigenvalues -- -0.50338 -0.48889 -0.47670 -0.47174 -0.45359 Alpha occ. eigenvalues -- -0.41117 -0.39591 -0.38135 -0.36618 -0.32229 Alpha occ. eigenvalues -- -0.31949 -0.31680 -0.30221 -0.28592 -0.27911 Alpha virt. eigenvalues -- -0.10028 -0.04046 -0.01996 -0.01511 0.00115 Alpha virt. eigenvalues -- 0.01318 0.03141 0.03322 0.03508 0.04553 Alpha virt. eigenvalues -- 0.06549 0.07251 0.07648 0.08008 0.08129 Alpha virt. eigenvalues -- 0.10974 0.11424 0.12037 0.12707 0.12853 Alpha virt. eigenvalues -- 0.13295 0.13484 0.14021 0.14458 0.14763 Alpha virt. eigenvalues -- 0.15723 0.17357 0.17479 0.17707 0.18243 Alpha virt. eigenvalues -- 0.18677 0.19368 0.19926 0.20026 0.20320 Alpha virt. eigenvalues -- 0.20570 0.21634 0.22029 0.22871 0.23063 Alpha virt. eigenvalues -- 0.23103 0.23791 0.24004 0.24628 0.25431 Alpha virt. eigenvalues -- 0.27137 0.27978 0.28342 0.28997 0.29277 Alpha virt. eigenvalues -- 0.30929 0.31205 0.31879 0.32091 0.33088 Alpha virt. eigenvalues -- 0.35075 0.36355 0.36616 0.39975 0.41556 Alpha virt. eigenvalues -- 0.42126 0.42585 0.43578 0.45533 0.46353 Alpha virt. eigenvalues -- 0.46986 0.49778 0.49876 0.50241 0.51104 Alpha virt. eigenvalues -- 0.51455 0.51492 0.53989 0.55613 0.55726 Alpha virt. eigenvalues -- 0.56034 0.58706 0.59814 0.60007 0.60852 Alpha virt. eigenvalues -- 0.61222 0.62567 0.63435 0.64316 0.65531 Alpha virt. eigenvalues -- 0.66356 0.67372 0.67931 0.68180 0.69006 Alpha virt. eigenvalues -- 0.70668 0.72797 0.74013 0.76565 0.77997 Alpha virt. eigenvalues -- 0.78650 0.79530 0.80770 0.81186 0.81558 Alpha virt. eigenvalues -- 0.83288 0.84539 0.84858 0.85834 0.90490 Alpha virt. eigenvalues -- 0.91077 0.96065 0.98398 0.98910 0.99538 Alpha virt. eigenvalues -- 1.00221 1.01928 1.02534 1.03653 1.06245 Alpha virt. eigenvalues -- 1.07487 1.08682 1.09871 1.10443 1.13137 Alpha virt. eigenvalues -- 1.13654 1.14315 1.16512 1.17641 1.18120 Alpha virt. eigenvalues -- 1.18832 1.21477 1.21782 1.22853 1.24960 Alpha virt. eigenvalues -- 1.25749 1.27806 1.29635 1.29961 1.30686 Alpha virt. eigenvalues -- 1.31863 1.33482 1.34227 1.35252 1.38292 Alpha virt. eigenvalues -- 1.40849 1.43092 1.49515 1.51089 1.51722 Alpha virt. eigenvalues -- 1.52030 1.52917 1.56142 1.57705 1.59810 Alpha virt. eigenvalues -- 1.60760 1.62933 1.64048 1.65281 1.71403 Alpha virt. eigenvalues -- 1.73288 1.75182 1.75552 1.76367 1.76932 Alpha virt. eigenvalues -- 1.77585 1.79173 1.82957 1.84761 1.89235 Alpha virt. eigenvalues -- 1.90237 1.91278 1.97721 1.98387 2.01971 Alpha virt. eigenvalues -- 2.03905 2.05594 2.11779 2.15893 2.20502 Alpha virt. eigenvalues -- 2.22526 2.23795 2.27520 2.31240 2.35632 Alpha virt. eigenvalues -- 2.37280 2.37494 2.45565 2.48087 2.52629 Alpha virt. eigenvalues -- 2.53823 2.60056 2.62075 2.62665 2.64230 Alpha virt. eigenvalues -- 2.66325 2.69665 2.70740 2.75363 2.76912 Alpha virt. eigenvalues -- 2.78186 2.81547 2.81870 2.85610 2.85908 Alpha virt. eigenvalues -- 2.86908 2.88404 2.95734 3.01738 3.03831 Alpha virt. eigenvalues -- 3.04721 3.08929 3.09207 3.10787 3.12628 Alpha virt. eigenvalues -- 3.16730 3.18578 3.23180 3.27190 3.28082 Alpha virt. eigenvalues -- 3.29951 3.35946 3.37145 3.37809 3.38989 Alpha virt. eigenvalues -- 3.42143 3.44685 3.46300 3.47557 3.48493 Alpha virt. eigenvalues -- 3.53626 3.56505 3.57041 3.58080 3.58634 Alpha virt. eigenvalues -- 3.59511 3.61510 3.62671 3.64786 3.67754 Alpha virt. eigenvalues -- 3.72123 3.76840 3.77417 3.79871 3.83088 Alpha virt. eigenvalues -- 3.84202 3.87448 3.89262 3.93899 3.96988 Alpha virt. eigenvalues -- 3.98746 4.01565 4.06889 4.10628 4.15811 Alpha virt. eigenvalues -- 4.17182 4.30866 4.42313 4.53369 4.64317 Alpha virt. eigenvalues -- 4.64850 4.80470 4.81397 4.81770 4.83234 Alpha virt. eigenvalues -- 4.98977 5.01405 5.02476 5.04284 5.06337 Alpha virt. eigenvalues -- 5.11194 5.28911 5.45595 5.48890 5.52079 Alpha virt. eigenvalues -- 5.85472 5.99651 6.33913 6.72345 6.74165 Alpha virt. eigenvalues -- 6.81524 6.84311 6.85635 6.92285 6.95974 Alpha virt. eigenvalues -- 6.99017 7.00110 7.04690 7.14204 7.17244 Alpha virt. eigenvalues -- 7.26330 7.29596 7.31485 23.64208 23.89559 Alpha virt. eigenvalues -- 24.01925 24.04631 24.11606 24.13928 24.19529 Alpha virt. eigenvalues -- 35.56136 49.94187 49.94809 50.06135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.457708 -0.536586 -0.778456 -0.023459 -0.493801 -0.164532 2 C -0.536586 8.493210 -0.333743 -0.164333 -1.952533 -0.459861 3 C -0.778456 -0.333743 10.391259 -0.019955 -0.189668 -1.398183 4 C -0.023459 -0.164333 -0.019955 9.812771 -0.347332 -1.842717 5 C -0.493801 -1.952533 -0.189668 -0.347332 10.769412 0.110359 6 C -0.164532 -0.459861 -1.398183 -1.842717 0.110359 10.862058 7 C 0.653914 0.428078 -1.770961 -2.007862 -1.536871 -1.581089 8 H -0.016016 -0.089479 0.000041 -0.000072 0.041293 -0.057920 9 H 0.003971 0.030656 -0.008941 0.016420 -0.079939 0.519093 10 N -0.004460 -0.056518 0.068779 -0.090897 0.099562 -0.117829 11 O 0.007489 0.069335 0.073547 0.323335 -0.535411 0.005858 12 O 0.006156 0.060461 -0.005575 0.000195 -0.540780 0.326916 13 H 0.004739 0.033532 -0.079808 0.479637 -0.090146 0.011879 14 H 0.006500 -0.073855 0.376672 -0.028595 0.024583 -0.002231 15 O -0.067595 0.319730 0.224227 -0.001347 0.004032 0.045984 16 H 0.116473 -0.074084 -0.035289 0.003028 -0.005094 -0.011367 17 H 0.446219 -0.100449 0.051862 0.013176 0.003617 -0.007621 18 H 0.413897 -0.022213 -0.064710 -0.004165 0.000612 0.010402 7 8 9 10 11 12 1 C 0.653914 -0.016016 0.003971 -0.004460 0.007489 0.006156 2 C 0.428078 -0.089479 0.030656 -0.056518 0.069335 0.060461 3 C -1.770961 0.000041 -0.008941 0.068779 0.073547 -0.005575 4 C -2.007862 -0.000072 0.016420 -0.090897 0.323335 0.000195 5 C -1.536871 0.041293 -0.079939 0.099562 -0.535411 -0.540780 6 C -1.581089 -0.057920 0.519093 -0.117829 0.005858 0.326916 7 C 12.127876 0.468634 -0.129156 0.063711 0.012618 0.108297 8 H 0.468634 0.532280 -0.004448 -0.000415 0.000016 0.000105 9 H -0.129156 -0.004448 0.518706 -0.011536 0.000633 0.005082 10 N 0.063711 -0.000415 -0.011536 6.308572 0.406279 0.416072 11 O 0.012618 0.000016 0.000633 0.406279 7.834775 -0.053679 12 O 0.108297 0.000105 0.005082 0.416072 -0.053679 7.822195 13 H -0.006804 0.000065 -0.000276 -0.009588 0.003589 0.000454 14 H 0.029307 -0.000340 0.000089 -0.000597 0.000198 0.000051 15 O -0.372775 0.006995 0.000015 0.000070 0.000014 -0.000003 16 H 0.027843 -0.001135 -0.000003 0.000019 0.000000 -0.000000 17 H -0.046978 -0.000409 0.000021 -0.000043 0.000001 0.000001 18 H 0.025162 0.000110 0.000017 -0.000055 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.004739 0.006500 -0.067595 0.116473 0.446219 0.413897 2 C 0.033532 -0.073855 0.319730 -0.074084 -0.100449 -0.022213 3 C -0.079808 0.376672 0.224227 -0.035289 0.051862 -0.064710 4 C 0.479637 -0.028595 -0.001347 0.003028 0.013176 -0.004165 5 C -0.090146 0.024583 0.004032 -0.005094 0.003617 0.000612 6 C 0.011879 -0.002231 0.045984 -0.011367 -0.007621 0.010402 7 C -0.006804 0.029307 -0.372775 0.027843 -0.046978 0.025162 8 H 0.000065 -0.000340 0.006995 -0.001135 -0.000409 0.000110 9 H -0.000276 0.000089 0.000015 -0.000003 0.000021 0.000017 10 N -0.009588 -0.000597 0.000070 0.000019 -0.000043 -0.000055 11 O 0.003589 0.000198 0.000014 0.000000 0.000001 -0.000000 12 O 0.000454 0.000051 -0.000003 -0.000000 0.000001 0.000002 13 H 0.519361 -0.005364 0.000031 -0.000000 -0.000008 -0.000007 14 H -0.005364 0.578003 0.000444 -0.000082 0.002021 0.001798 15 O 0.000031 0.000444 8.104556 0.215481 -0.039598 -0.032887 16 H -0.000000 -0.000082 0.215481 0.516976 -0.006449 -0.010115 17 H -0.000008 0.002021 -0.039598 -0.006449 0.614169 -0.060511 18 H -0.000007 0.001798 -0.032887 -0.010115 -0.060511 0.608332 Mulliken charges: 1 1 C -0.032162 2 C 0.428652 3 C -0.501097 4 C -0.117826 5 C 0.718106 6 C -0.249200 7 C -0.492943 8 H 0.120695 9 H 0.139595 10 N -0.071125 11 O -0.148595 12 O -0.145950 13 H 0.138715 14 H 0.091400 15 O -0.407374 16 H 0.263799 17 H 0.130979 18 H 0.134332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233148 2 C 0.428652 3 C -0.409697 4 C 0.020889 5 C 0.718106 6 C -0.109604 7 C -0.372249 10 N -0.071125 11 O -0.148595 12 O -0.145950 15 O -0.143575 Electronic spatial extent (au): = 2115.2318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3585 Y= 1.7530 Z= 0.1769 Tot= 6.5981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7867 YY= -61.4276 ZZ= -64.8916 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7514 YY= 2.6077 ZZ= -0.8563 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.2518 YYY= 0.5801 ZZZ= -0.0118 XYY= 4.9044 XXY= 12.7437 XXZ= 3.0394 XZZ= -6.3947 YZZ= -0.9780 YYZ= -0.0567 XYZ= -0.5842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1890.3791 YYYY= -413.1197 ZZZZ= -74.6081 XXXY= -0.0427 XXXZ= 11.3907 YYYX= -9.4373 YYYZ= -0.4496 ZZZX= 0.5303 ZZZY= 0.0775 XXYY= -459.3441 XXZZ= -360.5272 YYZZ= -92.2200 XXYZ= -2.0037 YYXZ= -0.0012 ZZXY= 2.8352 N-N= 5.782774505544D+02 E-N=-2.446178823711D+03 KE= 5.494116108910D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H7N1O3\ESSELMAN\18-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H7O3N 4-nitrobenzyl alcohol C1\\ 0,1\C\C,1,1.507767309\C,2,1.398263662,1,119.03996\C,3,1.384415677,2,12 0.9098776,1,-179.6265286,0\C,4,1.390256559,3,118.6367029,2,-0.10704616 ,0\C,5,1.38687084,4,121.6677,3,0.00809213,0\C,2,1.393681409,3,119.2825 393,4,0.13237235,0\H,7,1.08069655,2,119.3720425,3,179.8725337,0\H,6,1. 080511204,7,121.3912622,2,179.9595688,0\N,5,1.471608728,4,119.0777099, 3,-179.9482999,0\O,10,1.226397038,5,117.7205627,4,-0.04030504,0\O,10,1 .225827812,5,117.7918489,4,179.9685245,0\H,4,1.080320027,5,119.6783943 ,6,179.9137727,0\H,3,1.084655277,4,119.2282092,5,179.8554402,0\O,1,1.4 20413549,2,110.1664867,3,-176.7582288,0\H,15,0.962211682,1,108.9107378 ,2,-176.7863038,0\H,1,1.097770053,2,108.9706723,3,-55.1637036,0\H,1,1. 098015274,2,108.8695477,3,61.76041297,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-551.4541423\RMSD=4.423e-09\Dipole=0.3701924,-0.0512902,-2.56 88553\Quadrupole=1.292001,-0.6460901,-0.6459109,0.1912679,-2.7243662,0 .5130703\PG=C01 [X(C7H7N1O3)]\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 16 minutes 45.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.1 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 08:03:32 2025.