Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135432/Gau-1982133.inp" -scrdir="/scratch/webmo-1704971/135432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1982134. 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 31-May-2024 ****************************************** --------------------------------------- #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; ------------------- C5H10 cis-2-pentene ------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50364 B2 1.33862 B3 1.50597 B4 1.53881 B5 1.09611 B6 1.09676 B7 1.0957 B8 1.09543 B9 1.10058 B10 1.09184 B11 1.09092 B12 1.09852 B13 1.09866 B14 1.09341 A1 128.04412 A2 128.28262 A3 112.42733 A4 111.11144 A5 111.12169 A6 110.95566 A7 109.50151 A8 108.58417 A9 114.41492 A10 114.66484 A11 110.78424 A12 110.83524 A13 112.97892 D1 -0.73545 D2 -120.06448 D3 -177.28038 D4 -57.30208 D5 62.35217 D6 58.82154 D7 -56.68222 D8 59.09798 D9 179.76483 D10 122.24978 D11 -119.80095 D12 1.19457 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 1.503644 3 6 0 1.054213 0.000000 2.328593 4 6 0 2.517446 -0.015173 1.972681 5 6 0 3.246590 -1.246373 2.538754 6 1 0 4.317640 -1.211461 2.308323 7 1 0 3.140583 -1.301865 3.628968 8 1 0 2.836995 -2.171809 2.118800 9 1 0 2.658115 0.026071 0.887106 10 1 0 2.992833 0.891012 2.377800 11 1 0 0.850624 -0.002079 3.401280 12 1 0 -0.991379 0.004069 1.958894 13 1 0 -0.548035 -0.868590 -0.389809 14 1 0 -0.510317 0.891030 -0.390775 15 1 0 1.006427 -0.020986 -0.426859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503644 0.000000 3 C 2.556113 1.338621 0.000000 4 C 3.198318 2.560812 1.505973 0.000000 5 C 4.305701 3.628395 2.530639 1.538812 0.000000 6 H 5.043611 4.556003 3.481092 2.187340 1.096113 7 H 4.972677 4.009378 2.781863 2.187957 1.096761 8 H 4.153866 3.625425 2.817637 2.185072 1.095701 9 H 2.802358 2.728804 2.156633 1.095428 2.166416 10 H 3.924906 3.242700 2.134144 1.100585 2.158406 11 H 3.506034 2.079565 1.091838 2.195304 2.834233 12 H 2.195476 1.090918 2.078736 3.508905 4.456482 13 H 1.098518 2.154055 3.272821 3.963187 4.808157 14 H 1.098664 2.154804 3.261388 3.946452 5.221588 15 H 1.093409 2.177194 2.755946 2.835667 3.913408 6 7 8 9 10 6 H 0.000000 7 H 1.771366 0.000000 8 H 1.774964 1.769061 0.000000 9 H 2.511049 3.084476 2.525815 0.000000 10 H 2.486028 2.529023 3.077700 1.755656 0.000000 11 H 3.831104 2.642952 3.209073 3.096593 2.536569 12 H 5.457591 4.644106 4.406411 3.803685 4.103181 13 H 5.574250 5.472128 4.410207 3.565154 4.826344 14 H 5.917328 5.856295 5.184925 3.524216 4.465094 15 H 4.456746 4.758676 3.802288 2.111111 3.555792 11 12 13 14 15 11 H 0.000000 12 H 2.339550 0.000000 13 H 4.132729 2.544503 0.000000 14 H 4.126680 2.557160 1.760024 0.000000 15 H 3.831355 3.111860 1.770919 1.770194 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] 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 2.075910 -0.674577 -0.082751 2 6 0 1.305790 0.615310 -0.146399 3 6 0 0.012525 0.818616 0.132957 4 6 0 -1.017351 -0.189605 0.569763 5 6 0 -2.199455 -0.283883 -0.410892 6 1 0 -2.957872 -0.987429 -0.048551 7 1 0 -2.683337 0.691652 -0.541559 8 1 0 -1.863977 -0.621828 -1.397709 9 1 0 -0.567829 -1.180417 0.696980 10 1 0 -1.404106 0.100525 1.558465 11 1 0 -0.369203 1.835824 0.024876 12 1 0 1.892435 1.480914 -0.457333 13 1 0 2.523682 -0.909762 -1.057907 14 1 0 2.907383 -0.598448 0.631336 15 1 0 1.458311 -1.526199 0.215335 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1631600 2.5420397 2.3269955 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.6256395428 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= 95 RedAO= T EigKep= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=11319358. 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) = -196.538116574 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=13361838. 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= 5.00D-14 3.33D-08 XBig12= 5.13D+00 7.54D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.00D-14 3.33D-08 XBig12= 7.27D-03 5.54D-02. 3 vectors produced by pass 2 Test12= 5.00D-14 3.33D-08 XBig12= 3.15D-05 3.18D-03. 3 vectors produced by pass 3 Test12= 5.00D-14 3.33D-08 XBig12= 3.39D-08 3.46D-05. 3 vectors produced by pass 4 Test12= 5.00D-14 3.33D-08 XBig12= 3.75D-11 1.18D-06. 3 vectors produced by pass 5 Test12= 5.00D-14 3.33D-08 XBig12= 4.28D-14 5.67D-08. 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 = 175.5771 Anisotropy = 16.3543 XX= 167.0674 YX= -9.1605 ZX= 5.3493 XY= -8.3439 YY= 182.5002 ZY= 1.2369 XZ= 3.9776 YZ= 1.9139 ZZ= 177.1639 Eigenvalues: 161.5754 178.6760 186.4800 2 C Isotropic = 71.2674 Anisotropy = 134.9026 XX= 79.0095 YX= -15.4978 ZX= 23.4160 XY= -14.8042 YY= -13.1218 ZY= 37.7050 XZ= 23.8609 YZ= 37.7382 ZZ= 147.9146 Eigenvalues: -25.4026 78.0023 161.2025 3 C Isotropic = 64.0176 Anisotropy = 132.5539 XX= 80.8781 YX= 6.5077 ZX= 23.1903 XY= 7.1934 YY= -29.2169 ZY= 33.0566 XZ= 16.3552 YZ= 31.8919 ZZ= 140.3917 Eigenvalues: -35.3087 74.9747 152.3869 4 C Isotropic = 166.8313 Anisotropy = 13.3468 XX= 163.3439 YX= 9.8757 ZX= 2.2567 XY= 8.8466 YY= 163.2626 ZY= -0.2634 XZ= 4.8990 YZ= -0.9703 ZZ= 173.8873 Eigenvalues: 153.5067 171.2580 175.7291 5 C Isotropic = 173.6968 Anisotropy = 21.8254 XX= 181.8257 YX= 5.6981 ZX= 7.2209 XY= 3.3017 YY= 166.3445 ZY= -1.0908 XZ= 11.0275 YZ= 1.6131 ZZ= 172.9202 Eigenvalues: 164.1514 168.6920 188.2471 6 H Isotropic = 31.0870 Anisotropy = 9.1450 XX= 34.5305 YX= 4.5125 ZX= -0.6672 XY= 3.8505 YY= 30.4691 ZY= -1.2534 XZ= 0.5350 YZ= -0.6454 ZZ= 28.2615 Eigenvalues: 27.2480 28.8294 37.1837 7 H Isotropic = 31.1831 Anisotropy = 7.9158 XX= 32.3240 YX= -3.7518 ZX= 1.7258 XY= -2.9252 YY= 32.7218 ZY= -0.5486 XZ= 2.2840 YZ= -1.6158 ZZ= 28.5036 Eigenvalues: 27.6095 29.4795 36.4603 8 H Isotropic = 31.3223 Anisotropy = 7.4853 XX= 30.1256 YX= -0.3021 ZX= 0.9553 XY= -0.1110 YY= 28.5514 ZY= 2.4702 XZ= 0.3241 YZ= 3.0191 ZZ= 35.2900 Eigenvalues: 27.5102 30.1442 36.3125 9 H Isotropic = 29.8235 Anisotropy = 6.2202 XX= 32.1678 YX= -1.0011 ZX= 0.7186 XY= -2.5168 YY= 31.0627 ZY= -1.5924 XZ= 1.1090 YZ= -2.5085 ZZ= 26.2400 Eigenvalues: 25.4757 30.0244 33.9703 10 H Isotropic = 30.3309 Anisotropy = 8.2183 XX= 29.3335 YX= 0.4191 ZX= -1.1548 XY= 0.3770 YY= 26.5410 ZY= 1.3147 XZ= -2.4329 YZ= 1.5892 ZZ= 35.1181 Eigenvalues: 26.1392 29.0437 35.8097 11 H Isotropic = 26.6227 Anisotropy = 4.2494 XX= 29.0878 YX= 0.7763 ZX= -0.9967 XY= 1.1262 YY= 26.0530 ZY= 0.2324 XZ= -0.5667 YZ= 0.4121 ZZ= 24.7271 Eigenvalues: 24.4329 25.9795 29.4556 12 H Isotropic = 26.7131 Anisotropy = 4.0015 XX= 28.9390 YX= -0.6997 ZX= -0.8646 XY= -1.1401 YY= 26.8611 ZY= -0.2429 XZ= -0.7827 YZ= -0.2773 ZZ= 24.3391 Eigenvalues: 24.1298 26.6287 29.3807 13 H Isotropic = 30.7584 Anisotropy = 8.3490 XX= 30.0650 YX= -1.5786 ZX= -3.0907 XY= -2.2574 YY= 29.1827 ZY= 2.3080 XZ= -3.7580 YZ= 1.7023 ZZ= 33.0275 Eigenvalues: 27.4787 28.4720 36.3244 14 H Isotropic = 30.7784 Anisotropy = 8.7044 XX= 33.6350 YX= -0.6339 ZX= 3.7805 XY= -1.1528 YY= 28.4469 ZY= -0.4170 XZ= 4.6506 YZ= -0.0809 ZZ= 30.2532 Eigenvalues: 27.3191 28.4347 36.5813 15 H Isotropic = 30.3228 Anisotropy = 4.7164 XX= 31.8865 YX= -0.6878 ZX= -1.1115 XY= 1.8908 YY= 32.6131 ZY= -1.7595 XZ= -1.4480 YZ= -1.1272 ZZ= 26.4687 Eigenvalues: 25.9327 31.5685 33.4670 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18170 -10.17874 -10.17724 -10.17533 -10.17306 Alpha occ. eigenvalues -- -0.79617 -0.74454 -0.67615 -0.61233 -0.52123 Alpha occ. eigenvalues -- -0.47372 -0.42846 -0.42131 -0.40449 -0.37758 Alpha occ. eigenvalues -- -0.36501 -0.36207 -0.33698 -0.31813 -0.23489 Alpha virt. eigenvalues -- 0.03395 0.10047 0.11685 0.13082 0.15706 Alpha virt. eigenvalues -- 0.16925 0.17500 0.17752 0.18854 0.19990 Alpha virt. eigenvalues -- 0.22727 0.23189 0.24472 0.32941 0.45570 Alpha virt. eigenvalues -- 0.49748 0.51628 0.52417 0.54869 0.58359 Alpha virt. eigenvalues -- 0.60174 0.61246 0.63130 0.65181 0.69242 Alpha virt. eigenvalues -- 0.71841 0.76637 0.78440 0.81438 0.84368 Alpha virt. eigenvalues -- 0.87902 0.88845 0.89624 0.90159 0.91294 Alpha virt. eigenvalues -- 0.92737 0.95242 0.97440 1.00500 1.02585 Alpha virt. eigenvalues -- 1.11587 1.21506 1.25483 1.36555 1.44832 Alpha virt. eigenvalues -- 1.51242 1.53764 1.58726 1.65115 1.77146 Alpha virt. eigenvalues -- 1.80654 1.85656 1.92844 1.96341 1.98415 Alpha virt. eigenvalues -- 2.04100 2.06341 2.11885 2.14713 2.27155 Alpha virt. eigenvalues -- 2.29628 2.32191 2.33760 2.41885 2.48629 Alpha virt. eigenvalues -- 2.51869 2.56499 2.63359 2.82683 3.01101 Alpha virt. eigenvalues -- 4.10443 4.17743 4.27787 4.39800 4.52461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111109 0.378685 -0.037898 -0.019204 0.000459 -0.000010 2 C 0.378685 4.819646 0.710870 -0.034027 -0.000426 -0.000053 3 C -0.037898 0.710870 4.822016 0.393151 -0.046590 0.004309 4 C -0.019204 -0.034027 0.393151 5.005727 0.362731 -0.027700 5 C 0.000459 -0.000426 -0.046590 0.362731 5.082989 0.366917 6 H -0.000010 -0.000053 0.004309 -0.027700 0.366917 0.581096 7 H -0.000000 0.000118 -0.003662 -0.036655 0.378431 -0.031111 8 H 0.000085 0.001166 -0.000629 -0.034679 0.376048 -0.029830 9 H 0.003133 -0.007231 -0.036824 0.369123 -0.036099 -0.002375 10 H 0.000468 0.000460 -0.035203 0.370514 -0.043469 -0.002641 11 H 0.006750 -0.036306 0.357984 -0.063781 -0.001848 -0.000089 12 H -0.063423 0.360322 -0.032446 0.006362 -0.000152 0.000004 13 H 0.368168 -0.030384 -0.000315 0.000570 0.000031 -0.000002 14 H 0.369127 -0.031681 0.000018 0.000322 -0.000018 0.000000 15 H 0.369993 -0.031871 -0.006304 0.003086 -0.000195 0.000015 7 8 9 10 11 12 1 C -0.000000 0.000085 0.003133 0.000468 0.006750 -0.063423 2 C 0.000118 0.001166 -0.007231 0.000460 -0.036306 0.360322 3 C -0.003662 -0.000629 -0.036824 -0.035203 0.357984 -0.032446 4 C -0.036655 -0.034679 0.369123 0.370514 -0.063781 0.006362 5 C 0.378431 0.376048 -0.036099 -0.043469 -0.001848 -0.000152 6 H -0.031111 -0.029830 -0.002375 -0.002641 -0.000089 0.000004 7 H 0.576306 -0.031731 0.004960 -0.004022 0.004325 -0.000003 8 H -0.031731 0.569175 -0.004383 0.005403 -0.000194 -0.000034 9 H 0.004960 -0.004383 0.595856 -0.036808 0.005559 -0.000006 10 H -0.004022 0.005403 -0.036808 0.605837 -0.002094 -0.000203 11 H 0.004325 -0.000194 0.005559 -0.002094 0.627185 -0.011742 12 H -0.000003 -0.000034 -0.000006 -0.000203 -0.011742 0.619766 13 H 0.000000 -0.000028 -0.000134 -0.000022 -0.000171 -0.001072 14 H 0.000000 0.000003 -0.000233 0.000045 -0.000163 -0.000978 15 H 0.000003 -0.000022 0.006784 -0.000217 -0.000020 0.004855 13 14 15 1 C 0.368168 0.369127 0.369993 2 C -0.030384 -0.031681 -0.031871 3 C -0.000315 0.000018 -0.006304 4 C 0.000570 0.000322 0.003086 5 C 0.000031 -0.000018 -0.000195 6 H -0.000002 0.000000 0.000015 7 H 0.000000 0.000000 0.000003 8 H -0.000028 0.000003 -0.000022 9 H -0.000134 -0.000233 0.006784 10 H -0.000022 0.000045 -0.000217 11 H -0.000171 -0.000163 -0.000020 12 H -0.001072 -0.000978 0.004855 13 H 0.574374 -0.035975 -0.028871 14 H -0.035975 0.573960 -0.028977 15 H -0.028871 -0.028977 0.558705 Mulliken charges: 1 1 C -0.487442 2 C -0.099287 3 C -0.088480 4 C -0.295539 5 C -0.438811 6 H 0.141469 7 H 0.143040 8 H 0.149650 9 H 0.138678 10 H 0.141952 11 H 0.114604 12 H 0.118751 13 H 0.153830 14 H 0.154550 15 H 0.153036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026026 2 C 0.019463 3 C 0.026124 4 C -0.014909 5 C -0.004652 Electronic spatial extent (au): = 594.0766 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0275 Y= -0.1886 Z= 0.0382 Tot= 0.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7917 YY= -32.3369 ZZ= -34.0145 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9226 YY= 0.3775 ZZ= -1.3001 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8112 YYY= 1.2251 ZZZ= -0.0798 XYY= -0.5787 XXY= 0.6402 XXZ= 0.2804 XZZ= -0.1128 YZZ= -1.2178 YYZ= -0.4662 XYZ= -0.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.5922 YYYY= -136.1643 ZZZZ= -82.0392 XXXY= 1.7442 XXXZ= -3.1034 YYYX= 0.7494 YYYZ= -2.2031 ZZZX= -2.1552 ZZZY= 1.4825 XXYY= -120.7327 XXZZ= -111.9177 YYZZ= -38.3972 XXYZ= -1.4711 YYXZ= -1.4401 ZZXY= -1.3633 N-N= 1.706256395428D+02 E-N=-7.949691025106D+02 KE= 1.945087522707D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0\\ #N B3LYP/6-31G(d) NMR Geom=Connectivity\\C5H10 cis-2-pentene\\0,1\C\C, 1,1.503643693\C,2,1.338621479,1,128.0441249\C,3,1.505972656,2,128.2826 214,1,-0.73544878,0\C,4,1.538812021,3,112.4273263,2,-120.0644815,0\H,5 ,1.096113279,4,111.1114378,3,-177.2803752,0\H,5,1.096760653,4,111.1216 877,3,-57.30207554,0\H,5,1.095700736,4,110.9556647,3,62.3521686,0\H,4, 1.09542805,5,109.5015078,6,58.82153811,0\H,4,1.100584614,5,108.5841735 ,6,-56.68221659,0\H,3,1.091837847,4,114.4149192,5,59.09798339,0\H,2,1. 090918234,1,114.6648419,3,179.7648348,0\H,1,1.098517625,2,110.7842405, 3,122.2497845,0\H,1,1.098664288,2,110.8352431,3,-119.8009508,0\H,1,1.0 93409264,2,112.9789194,3,1.19457075,0\\Version=ES64L-G16RevC.01\State= 1-A\HF=-196.5381166\RMSD=4.726e-09\Dipole=0.0310456,0.0029526,-0.06984 27\Quadrupole=0.6198443,-1.1930052,0.5731609,0.1347346,0.2979561,0.086 1877\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:15:50 2024.