Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324377/Gau-15762.inp" -scrdir="/scratch/webmo-13362/324377/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15763. 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 31-Jan-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- Ne2(+2) ------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 Ne Ne 1 B1 Variables: B1 1.50978 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 0.000000 2 10 0 0.000000 0.000000 1.509776 --------------------------------------------------------------------- Stoichiometry Ne2(2+) Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 0.754888 2 10 0 0.000000 0.000000 -0.754888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 22.1797361 22.1797361 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8425851530D+04 0.1884348050D-02 0.1268519400D+04 0.1433689940D-01 0.2896214140D+03 0.7010962331D-01 0.8185900400D+02 0.2373732660D+00 0.2625150790D+02 0.4730071261D+00 0.9094720510D+01 0.3484012410D+00 SP 3 1.00 0.000000000000 0.2653213100D+02 -0.1071182872D+00 0.7190958851D-01 0.6101755010D+01 -0.1461638213D+00 0.3495133720D+00 0.1696271530D+01 0.1127773503D+01 0.7199405121D+00 SP 1 1.00 0.000000000000 0.4458187000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8425851530D+04 0.1884348050D-02 0.1268519400D+04 0.1433689940D-01 0.2896214140D+03 0.7010962331D-01 0.8185900400D+02 0.2373732660D+00 0.2625150790D+02 0.4730071261D+00 0.9094720510D+01 0.3484012410D+00 SP 3 1.00 0.000000000000 0.2653213100D+02 -0.1071182872D+00 0.7190958851D-01 0.6101755010D+01 -0.1461638213D+00 0.3495133720D+00 0.1696271530D+01 0.1127773503D+01 0.7199405121D+00 SP 1 1.00 0.000000000000 0.4458187000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.0500477283 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.67D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 4.46D-01 ExpMax= 8.43D+03 ExpMxC= 1.27D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -255.882245164 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -32.21292 -32.21285 -2.60063 -2.46829 -1.72177 Alpha occ. eigenvalues -- -1.64864 -1.64864 -1.58634 -1.58634 Alpha virt. eigenvalues -- -1.41630 0.31152 0.31152 0.48049 0.54072 Alpha virt. eigenvalues -- 0.61638 0.61638 0.62521 0.74780 0.74780 Alpha virt. eigenvalues -- 0.85126 0.88040 0.88062 0.96326 1.05775 Alpha virt. eigenvalues -- 1.05799 1.45900 1.45900 2.63892 4.65126 Alpha virt. eigenvalues -- 8.20011 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -32.21292 -32.21285 -2.60063 -2.46829 -1.72177 1 1 Ne 1S 0.70382 0.70319 -0.16629 -0.17935 -0.03482 2 2S 0.01849 0.01356 0.42421 0.43799 0.09202 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00088 -0.00035 -0.05965 0.01055 0.49738 6 3S -0.00918 0.00317 0.27106 0.35480 0.08568 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00315 -0.00005 -0.03306 -0.02324 0.24854 10 4XX 0.00136 -0.00247 0.01340 0.00272 0.00732 11 4YY 0.00136 -0.00247 0.01340 0.00272 0.00732 12 4ZZ -0.00094 -0.00239 0.03451 0.02149 -0.02756 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Ne 1S -0.70382 0.70319 -0.16629 0.17935 -0.03482 17 2S -0.01849 0.01356 0.42421 -0.43799 0.09202 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00088 0.00035 0.05965 0.01055 -0.49738 21 3S 0.00918 0.00317 0.27106 -0.35480 0.08568 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00315 0.00005 0.03306 -0.02324 -0.24854 25 4XX -0.00136 -0.00247 0.01340 -0.00272 0.00732 26 4YY -0.00136 -0.00247 0.01340 -0.00272 0.00732 27 4ZZ 0.00094 -0.00239 0.03451 -0.02149 -0.02756 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -1.64864 -1.64864 -1.58634 -1.58634 -1.41630 1 1 Ne 1S 0.00000 0.00000 0.00000 0.00000 0.01719 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04048 3 2PX 0.52353 0.00000 0.00000 0.55017 0.00000 4 2PY 0.00000 0.52353 0.55017 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57463 6 3S 0.00000 0.00000 0.00000 0.00000 -0.07210 7 3PX 0.26301 0.00000 0.00000 0.26842 0.00000 8 3PY 0.00000 0.26301 0.26842 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.30706 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00513 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00513 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00207 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01728 0.00000 0.00000 -0.00588 0.00000 15 4YZ 0.00000 -0.01728 -0.00588 0.00000 0.00000 16 2 Ne 1S 0.00000 0.00000 0.00000 0.00000 -0.01719 17 2S 0.00000 0.00000 0.00000 0.00000 0.04048 18 2PX 0.52353 0.00000 0.00000 -0.55017 0.00000 19 2PY 0.00000 0.52353 -0.55017 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.57463 21 3S 0.00000 0.00000 0.00000 0.00000 0.07210 22 3PX 0.26301 0.00000 0.00000 -0.26842 0.00000 23 3PY 0.00000 0.26301 -0.26842 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.30706 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00513 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00513 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00207 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01728 0.00000 0.00000 -0.00588 0.00000 30 4YZ 0.00000 0.01728 -0.00588 0.00000 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.31152 0.31152 0.48049 0.54072 0.61638 1 1 Ne 1S 0.00000 0.00000 0.03253 0.02169 0.00000 2 2S 0.00000 0.00000 -0.89487 -0.73654 0.00000 3 2PX -0.56427 0.00000 0.00000 0.00000 -0.58173 4 2PY 0.00000 -0.56427 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.47482 -0.49268 0.00000 6 3S 0.00000 0.00000 1.12440 0.94653 0.00000 7 3PX 0.61129 0.00000 0.00000 0.00000 0.79826 8 3PY 0.00000 0.61129 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.43563 0.82259 0.00000 10 4XX 0.00000 0.00000 -0.13339 -0.17715 0.00000 11 4YY 0.00000 0.00000 -0.13339 -0.17715 0.00000 12 4ZZ 0.00000 0.00000 -0.31401 -0.22242 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.23415 0.00000 0.00000 0.00000 0.17179 15 4YZ 0.00000 -0.23415 0.00000 0.00000 0.00000 16 2 Ne 1S 0.00000 0.00000 0.03253 -0.02169 0.00000 17 2S 0.00000 0.00000 -0.89487 0.73654 0.00000 18 2PX -0.56427 0.00000 0.00000 0.00000 0.58173 19 2PY 0.00000 -0.56427 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.47482 -0.49268 0.00000 21 3S 0.00000 0.00000 1.12440 -0.94653 0.00000 22 3PX 0.61129 0.00000 0.00000 0.00000 -0.79826 23 3PY 0.00000 0.61129 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.43563 0.82259 0.00000 25 4XX 0.00000 0.00000 -0.13339 0.17715 0.00000 26 4YY 0.00000 0.00000 -0.13339 0.17715 0.00000 27 4ZZ 0.00000 0.00000 -0.31401 0.22242 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.23415 0.00000 0.00000 0.00000 0.17179 30 4YZ 0.00000 0.23415 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.61638 0.62521 0.74780 0.74780 0.85126 1 1 Ne 1S 0.00000 0.01582 0.00000 0.00000 0.04685 2 2S 0.00000 -0.98928 0.00000 0.00000 0.20635 3 2PX 0.00000 0.00000 -0.24385 0.00000 0.00000 4 2PY -0.58173 0.00000 0.00000 -0.24385 0.00000 5 2PZ 0.00000 -0.41378 0.00000 0.00000 0.18902 6 3S 0.00000 1.45557 0.00000 0.00000 -0.64378 7 3PX 0.00000 0.00000 0.35787 0.00000 0.00000 8 3PY 0.79826 0.00000 0.00000 0.35787 0.00000 9 3PZ 0.00000 0.51634 0.00000 0.00000 -0.06805 10 4XX 0.00000 -0.29014 0.00000 0.00000 -0.12648 11 4YY 0.00000 -0.29014 0.00000 0.00000 -0.12648 12 4ZZ 0.00000 -0.13111 0.00000 0.00000 0.80312 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.60481 0.00000 0.00000 15 4YZ 0.17179 0.00000 0.00000 0.60481 0.00000 16 2 Ne 1S 0.00000 0.01582 0.00000 0.00000 0.04685 17 2S 0.00000 -0.98928 0.00000 0.00000 0.20635 18 2PX 0.00000 0.00000 -0.24385 0.00000 0.00000 19 2PY 0.58173 0.00000 0.00000 -0.24385 0.00000 20 2PZ 0.00000 0.41378 0.00000 0.00000 -0.18902 21 3S 0.00000 1.45557 0.00000 0.00000 -0.64378 22 3PX 0.00000 0.00000 0.35787 0.00000 0.00000 23 3PY -0.79826 0.00000 0.00000 0.35787 0.00000 24 3PZ 0.00000 -0.51634 0.00000 0.00000 0.06805 25 4XX 0.00000 -0.29014 0.00000 0.00000 -0.12648 26 4YY 0.00000 -0.29014 0.00000 0.00000 -0.12648 27 4ZZ 0.00000 -0.13111 0.00000 0.00000 0.80312 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.60481 0.00000 0.00000 30 4YZ 0.17179 0.00000 0.00000 -0.60481 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (SGU)--V (DLTU)-- (DLTU)-- Eigenvalues -- 0.88040 0.88062 0.96326 1.05775 1.05799 1 1 Ne 1S 0.00000 0.00000 0.04344 0.00000 0.00000 2 2S 0.00000 0.00000 -0.62141 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.20837 0.00000 0.00000 6 3S 0.00000 0.00000 0.70547 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.32060 0.00000 0.00000 10 4XX 0.00000 0.60090 0.25876 0.00000 0.62453 11 4YY 0.00000 -0.60090 0.25876 0.00000 -0.62453 12 4ZZ 0.00000 0.00000 -0.55311 0.00000 0.00000 13 4XY 0.69386 0.00000 0.00000 0.72114 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Ne 1S 0.00000 0.00000 -0.04344 0.00000 0.00000 17 2S 0.00000 0.00000 0.62141 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.20837 0.00000 0.00000 21 3S 0.00000 0.00000 -0.70547 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.32060 0.00000 0.00000 25 4XX 0.00000 0.60090 -0.25876 0.00000 -0.62453 26 4YY 0.00000 -0.60090 -0.25876 0.00000 0.62453 27 4ZZ 0.00000 0.00000 0.55311 0.00000 0.00000 28 4XY 0.69386 0.00000 0.00000 -0.72114 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.45900 1.45900 2.63892 4.65126 8.20011 1 1 Ne 1S 0.00000 0.00000 0.15585 -0.60748 -0.77406 2 2S 0.00000 0.00000 -0.03968 -3.46783 -5.11486 3 2PX 0.19970 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.19970 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.31277 0.05039 0.24648 6 3S 0.00000 0.00000 -0.87332 9.34348 13.46941 7 3PX -0.36856 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.36856 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.20394 0.00952 -1.09694 10 4XX 0.00000 0.00000 0.32162 -3.32406 -4.35399 11 4YY 0.00000 0.00000 0.32162 -3.32406 -4.35399 12 4ZZ 0.00000 0.00000 1.68990 -3.09827 -3.72056 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.79721 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.79721 0.00000 0.00000 0.00000 16 2 Ne 1S 0.00000 0.00000 -0.15585 -0.60748 0.77406 17 2S 0.00000 0.00000 0.03968 -3.46783 5.11486 18 2PX -0.19970 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.19970 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.31277 -0.05039 0.24648 21 3S 0.00000 0.00000 0.87332 9.34348 -13.46941 22 3PX 0.36856 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.36856 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.20394 -0.00952 -1.09694 25 4XX 0.00000 0.00000 -0.32162 -3.32406 4.35399 26 4YY 0.00000 0.00000 -0.32162 -3.32406 4.35399 27 4ZZ 0.00000 0.00000 -1.68990 -3.09827 3.72056 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.79721 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.79721 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Ne 1S 2.10173 2 2S -0.25950 0.76157 3 2PX 0.00000 0.00000 1.15354 4 2PY 0.00000 0.00000 0.00000 1.15354 5 2PZ -0.02032 0.05013 0.00000 0.00000 0.50211 6 3S -0.23185 0.55628 0.00000 0.00000 0.06039 7 3PX 0.00000 0.00000 0.57074 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.57074 0.00000 9 3PZ 0.00638 -0.00255 0.00000 0.00000 0.25069 10 4XX -0.00750 0.01508 0.00000 0.00000 0.00574 11 4YY -0.00750 0.01508 0.00000 0.00000 0.00574 12 4ZZ -0.02195 0.04293 0.00000 0.00000 -0.03108 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02456 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02456 0.00000 16 2 Ne 1S -0.00837 0.00264 0.00000 0.00000 -0.01026 17 2S 0.00264 -0.00713 0.00000 0.00000 0.03171 18 2PX 0.00000 0.00000 -0.05720 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.05720 0.00000 20 2PZ 0.01026 -0.03171 0.00000 0.00000 -0.50166 21 3S 0.04853 -0.06463 0.00000 0.00000 0.04539 22 3PX 0.00000 0.00000 -0.01996 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01996 0.00000 24 3PZ 0.01916 -0.03793 0.00000 0.00000 -0.25168 25 4XX -0.00939 0.01022 0.00000 0.00000 0.00563 26 4YY -0.00939 0.01022 0.00000 0.00000 0.00563 27 4ZZ -0.00388 0.00536 0.00000 0.00000 -0.03199 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01162 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01162 0.00000 6 7 8 9 10 6 3S 0.41357 7 3PX 0.00000 0.28245 8 3PY 0.00000 0.00000 0.28245 9 3PZ 0.00812 0.00000 0.00000 0.12683 10 4XX 0.01041 0.00000 0.00000 0.00264 0.00050 11 4YY 0.01041 0.00000 0.00000 0.00264 0.00050 12 4ZZ 0.02923 0.00000 0.00000 -0.01699 0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01224 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01224 0.00000 0.00000 16 2 Ne 1S 0.04853 0.00000 0.00000 -0.01916 -0.00939 17 2S -0.06463 0.00000 0.00000 0.03793 0.01022 18 2PX 0.00000 -0.01996 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.01996 0.00000 0.00000 20 2PZ -0.04539 0.00000 0.00000 -0.25168 -0.00563 21 3S -0.09029 0.00000 0.00000 0.04122 0.00660 22 3PX 0.00000 -0.00575 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00575 0.00000 0.00000 24 3PZ -0.04122 0.00000 0.00000 -0.12463 -0.00287 25 4XX 0.00660 0.00000 0.00000 0.00287 0.00046 26 4YY 0.00660 0.00000 0.00000 0.00287 0.00046 27 4ZZ -0.00129 0.00000 0.00000 -0.01498 0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00593 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00593 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00050 12 4ZZ 0.00065 0.00484 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 Ne 1S -0.00939 -0.00388 0.00000 0.00000 0.00000 17 2S 0.01022 0.00536 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01162 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01162 20 2PZ -0.00563 0.03199 0.00000 0.00000 0.00000 21 3S 0.00660 -0.00129 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00593 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00593 24 3PZ -0.00287 0.01498 0.00000 0.00000 0.00000 25 4XX 0.00046 0.00042 0.00000 0.00000 0.00000 26 4YY 0.00046 0.00042 0.00000 0.00000 0.00000 27 4ZZ 0.00042 0.00299 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00053 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 16 17 18 19 20 16 2 Ne 1S 2.10173 17 2S -0.25950 0.76157 18 2PX 0.00000 0.00000 1.15354 19 2PY 0.00000 0.00000 0.00000 1.15354 20 2PZ 0.02032 -0.05013 0.00000 0.00000 0.50211 21 3S -0.23185 0.55628 0.00000 0.00000 -0.06039 22 3PX 0.00000 0.00000 0.57074 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.57074 0.00000 24 3PZ -0.00638 0.00255 0.00000 0.00000 0.25069 25 4XX -0.00750 0.01508 0.00000 0.00000 -0.00574 26 4YY -0.00750 0.01508 0.00000 0.00000 -0.00574 27 4ZZ -0.02195 0.04293 0.00000 0.00000 0.03108 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02456 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02456 0.00000 21 22 23 24 25 21 3S 0.41357 22 3PX 0.00000 0.28245 23 3PY 0.00000 0.00000 0.28245 24 3PZ -0.00812 0.00000 0.00000 0.12683 25 4XX 0.01041 0.00000 0.00000 -0.00264 0.00050 26 4YY 0.01041 0.00000 0.00000 -0.00264 0.00050 27 4ZZ 0.02923 0.00000 0.00000 0.01699 0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01224 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01224 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00050 27 4ZZ 0.00065 0.00484 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ne 1S 2.10173 2 2S -0.06462 0.76157 3 2PX 0.00000 0.00000 1.15354 4 2PY 0.00000 0.00000 0.00000 1.15354 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50211 6 3S -0.03986 0.42223 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28137 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28137 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12358 10 4XX -0.00012 0.00551 0.00000 0.00000 0.00000 11 4YY -0.00012 0.00551 0.00000 0.00000 0.00000 12 4ZZ -0.00036 0.01569 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Ne 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00001 0.00000 0.00000 -0.00010 18 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 20 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00341 21 3S 0.00025 -0.00287 0.00000 0.00000 -0.00228 22 3PX 0.00000 0.00000 -0.00053 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00053 0.00000 24 3PZ 0.00036 -0.00504 0.00000 0.00000 0.03207 25 4XX 0.00000 0.00005 0.00000 0.00000 -0.00004 26 4YY 0.00000 0.00005 0.00000 0.00000 -0.00004 27 4ZZ -0.00003 0.00046 0.00000 0.00000 0.00370 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00031 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00031 0.00000 6 7 8 9 10 6 3S 0.41357 7 3PX 0.00000 0.28245 8 3PY 0.00000 0.00000 0.28245 9 3PZ 0.00000 0.00000 0.00000 0.12683 10 4XX 0.00724 0.00000 0.00000 0.00000 0.00050 11 4YY 0.00724 0.00000 0.00000 0.00000 0.00017 12 4ZZ 0.02035 0.00000 0.00000 0.00000 0.00022 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Ne 1S 0.00025 0.00000 0.00000 0.00036 0.00000 17 2S -0.00287 0.00000 0.00000 -0.00504 0.00005 18 2PX 0.00000 -0.00053 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00053 0.00000 0.00000 20 2PZ -0.00228 0.00000 0.00000 0.03207 -0.00004 21 3S -0.01471 0.00000 0.00000 -0.01279 0.00045 22 3PX 0.00000 -0.00094 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00094 0.00000 0.00000 24 3PZ -0.01279 0.00000 0.00000 0.05338 -0.00048 25 4XX 0.00045 0.00000 0.00000 -0.00048 0.00002 26 4YY 0.00045 0.00000 0.00000 -0.00048 0.00001 27 4ZZ -0.00032 0.00000 0.00000 0.00616 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00095 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00095 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00050 12 4ZZ 0.00022 0.00484 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 Ne 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 17 2S 0.00005 0.00046 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00031 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00031 20 2PZ -0.00004 0.00370 0.00000 0.00000 0.00000 21 3S 0.00045 -0.00032 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00095 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00095 24 3PZ -0.00048 0.00616 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00004 0.00000 0.00000 0.00000 26 4YY 0.00002 0.00004 0.00000 0.00000 0.00000 27 4ZZ 0.00004 0.00124 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 16 17 18 19 20 16 2 Ne 1S 2.10173 17 2S -0.06462 0.76157 18 2PX 0.00000 0.00000 1.15354 19 2PY 0.00000 0.00000 0.00000 1.15354 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50211 21 3S -0.03986 0.42223 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.28137 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28137 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12358 25 4XX -0.00012 0.00551 0.00000 0.00000 0.00000 26 4YY -0.00012 0.00551 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.01569 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.41357 22 3PX 0.00000 0.28245 23 3PY 0.00000 0.00000 0.28245 24 3PZ 0.00000 0.00000 0.00000 0.12683 25 4XX 0.00724 0.00000 0.00000 0.00000 0.00050 26 4YY 0.00724 0.00000 0.00000 0.00000 0.00017 27 4ZZ 0.02035 0.00000 0.00000 0.00000 0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00050 27 4ZZ 0.00022 0.00484 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 Ne 1S 1.99722 2 2S 1.13843 3 2PX 1.43466 4 2PY 1.43466 5 2PZ 0.66242 6 3S 0.79896 7 3PX 0.56330 8 3PY 0.56330 9 3PZ 0.32361 10 4XX 0.01355 11 4YY 0.01355 12 4ZZ 0.05225 13 4XY 0.00000 14 4XZ 0.00204 15 4YZ 0.00204 16 2 Ne 1S 1.99722 17 2S 1.13843 18 2PX 1.43466 19 2PY 1.43466 20 2PZ 0.66242 21 3S 0.79896 22 3PX 0.56330 23 3PY 0.56330 24 3PZ 0.32361 25 4XX 0.01355 26 4YY 0.01355 27 4ZZ 0.05225 28 4XY 0.00000 29 4XZ 0.00204 30 4YZ 0.00204 Condensed to atoms (all electrons): 1 2 1 Ne 8.916178 0.083822 2 Ne 0.083822 8.916178 Mulliken charges: 1 1 Ne 1.000000 2 Ne 1.000000 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 1.000000 2 Ne 1.000000 Electronic spatial extent (au): = 49.8643 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5285 YY= -6.5285 ZZ= 0.7304 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4196 YY= -2.4196 ZZ= 4.8393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.4326 YYYY= -2.4326 ZZZZ= -16.1818 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.8109 XXZZ= -4.3191 YYZZ= -4.3191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.505004772827D+01 E-N=-6.671477715895D+02 KE= 2.544364225215D+02 Symmetry AG KE= 1.114854391873D+02 Symmetry B1G KE= 3.036400077874D-35 Symmetry B2G KE= 1.017309822864D+01 Symmetry B3G KE= 1.017309822864D+01 Symmetry AU KE= 6.339824399479D-35 Symmetry B1U KE= 1.040771276936D+02 Symmetry B2U KE= 9.263829591643D+00 Symmetry B3U KE= 9.263829591643D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -32.212917 46.191067 2 (SGG)--O -32.212853 46.174548 3 (SGG)--O -2.600630 5.078970 4 (SGU)--O -2.468288 5.847497 5 (SGG)--O -1.721775 4.489201 6 (PIU)--O -1.648640 4.631915 7 (PIU)--O -1.648640 4.631915 8 (PIG)--O -1.586337 5.086549 9 (PIG)--O -1.586337 5.086549 10 (SGU)--V -1.416304 5.599086 11 (PIU)--V 0.311518 4.688965 12 (PIU)--V 0.311518 4.688965 13 (SGG)--V 0.480494 5.842156 14 (SGU)--V 0.540724 4.967958 15 (PIG)--V 0.616376 4.831252 16 (PIG)--V 0.616376 4.831252 17 (SGG)--V 0.625214 5.073034 18 (PIU)--V 0.747801 2.968818 19 (PIU)--V 0.747801 2.968818 20 (SGG)--V 0.851259 3.273948 21 (DLTG)--V 0.880403 2.703330 22 (DLTG)--V 0.880623 2.703330 23 (SGU)--V 0.963261 4.230327 24 (DLTU)--V 1.057747 2.904420 25 (DLTU)--V 1.057990 2.904420 26 (PIG)--V 1.458998 3.710388 27 (PIG)--V 1.458998 3.710388 28 (SGU)--V 2.638917 7.320356 29 (SGG)--V 4.651255 12.046382 30 (SGU)--V 8.200109 17.540399 Total kinetic energy from orbitals= 2.544364225215D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324377/Gau-15763.EIn" output file "/scratch/webmo-13362/324377/Gau-15763.EOu" message file "/scratch/webmo-13362/324377/Gau-15763.EMs" fchk file "/scratch/webmo-13362/324377/Gau-15763.EFC" mat. el file "/scratch/webmo-13362/324377/Gau-15763.EUF" Writing Wrt12E file "/scratch/webmo-13362/324377/Gau-15763.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 465 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Ne2(+2) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Ne 1 s Cor( 1s) 2.00000 -32.16356 2 Ne 1 s Val( 2s) 1.99549 -2.56710 3 Ne 1 s Ryd( 3s) 0.00007 2.07038 4 Ne 1 s Ryd( 4s) 0.00001 5.68218 5 Ne 1 px Val( 2p) 1.99924 -1.61659 6 Ne 1 px Ryd( 3p) 0.00002 0.51718 7 Ne 1 py Val( 2p) 1.99924 -1.61659 8 Ne 1 py Ryd( 3p) 0.00002 0.51718 9 Ne 1 pz Val( 2p) 1.00252 -1.58232 10 Ne 1 pz Ryd( 3p) 0.00009 0.60807 11 Ne 1 dxy Ryd( 3d) 0.00000 0.96908 12 Ne 1 dxz Ryd( 3d) 0.00074 1.04927 13 Ne 1 dyz Ryd( 3d) 0.00074 1.04927 14 Ne 1 dx2y2 Ryd( 3d) 0.00000 0.96931 15 Ne 1 dz2 Ryd( 3d) 0.00182 1.11158 16 Ne 2 s Cor( 1s) 2.00000 -32.16356 17 Ne 2 s Val( 2s) 1.99549 -2.56710 18 Ne 2 s Ryd( 3s) 0.00007 2.07038 19 Ne 2 s Ryd( 4s) 0.00001 5.68218 20 Ne 2 px Val( 2p) 1.99924 -1.61659 21 Ne 2 px Ryd( 3p) 0.00002 0.51718 22 Ne 2 py Val( 2p) 1.99924 -1.61659 23 Ne 2 py Ryd( 3p) 0.00002 0.51718 24 Ne 2 pz Val( 2p) 1.00252 -1.58232 25 Ne 2 pz Ryd( 3p) 0.00009 0.60807 26 Ne 2 dxy Ryd( 3d) 0.00000 0.96908 27 Ne 2 dxz Ryd( 3d) 0.00074 1.04927 28 Ne 2 dyz Ryd( 3d) 0.00074 1.04927 29 Ne 2 dx2y2 Ryd( 3d) 0.00000 0.96931 30 Ne 2 dz2 Ryd( 3d) 0.00182 1.11158 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Ne 1 1.00000 2.00000 6.99649 0.00351 9.00000 Ne 2 1.00000 2.00000 6.99649 0.00351 9.00000 ==================================================================== * Total * 2.00000 4.00000 13.99298 0.00702 18.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 13.99298 ( 99.9499% of 14) Natural Minimal Basis 17.99298 ( 99.9610% of 18) Natural Rydberg Basis 0.00702 ( 0.0390% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ne 1 [core]2s( 2.00)2p( 5.00) Ne 2 [core]2s( 2.00)2p( 5.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.99917 0.00083 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99918 ( 99.994% of 14) ================== ============================= Total Lewis 17.99917 ( 99.995% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00083 ( 0.005% of 18) ================== ============================= Total non-Lewis 0.00083 ( 0.005% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Ne 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Ne 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99993) LP ( 1)Ne 1 s( 99.57%)p 0.00( 0.42%)d 0.00( 0.01%) 0.0000 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0643 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0096 4. (1.99983) LP ( 2)Ne 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0000 5. (1.99983) LP ( 3)Ne 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 6. (1.99993) LP ( 1)Ne 2 s( 99.57%)p 0.00( 0.42%)d 0.00( 0.01%) 0.0000 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0643 0.0058 0.0000 0.0000 0.0000 0.0000 0.0096 7. (1.99983) LP ( 2)Ne 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0000 8. (1.99983) LP ( 3)Ne 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 9. (2.00000) BD ( 1)Ne 1-Ne 2 ( 50.00%) 0.7071*Ne 1 s( 0.41%)p99.99( 99.43%)d 0.40( 0.16%) 0.0000 0.0638 -0.0041 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.9971 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0403 ( 50.00%) 0.7071*Ne 2 s( 0.41%)p99.99( 99.43%)d 0.40( 0.16%) 0.0000 0.0638 -0.0041 -0.0023 0.0000 0.0000 0.0000 0.0000 0.9971 0.0043 0.0000 0.0000 0.0000 0.0000 0.0403 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1)Ne 1-Ne 2 ( 50.00%) 0.7071*Ne 1 s( 0.41%)p99.99( 99.43%)d 0.40( 0.16%) ( 50.00%) -0.7071*Ne 2 s( 0.41%)p99.99( 99.43%)d 0.40( 0.16%) 11. (0.00017) RY ( 1)Ne 1 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 0.0000 0.0000 0.0000 0.0000 0.0159 -0.3270 0.0000 0.0000 0.0000 0.0000 0.0000 0.9449 0.0000 0.0000 0.0000 12. (0.00017) RY ( 2)Ne 1 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.3270 0.0000 0.0000 0.0000 0.0000 0.9449 0.0000 0.0000 13. (0.00007) RY ( 3)Ne 1 s( 80.31%)p 0.03( 2.19%)d 0.22( 17.50%) 14. (0.00000) RY ( 4)Ne 1 s( 22.02%)p 0.77( 17.02%)d 2.77( 60.96%) 15. (0.00000) RY ( 5)Ne 1 s( 0.00%)p 1.00( 89.31%)d 0.12( 10.69%) 16. (0.00000) RY ( 6)Ne 1 s( 0.98%)p80.44( 78.86%)d20.57( 20.16%) 17. (0.00000) RY ( 7)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 8)Ne 1 s( 96.65%)p 0.02( 2.10%)d 0.01( 1.26%) 19. (0.00000) RY ( 9)Ne 1 s( 0.00%)p 1.00( 89.31%)d 0.12( 10.69%) 20. (0.00000) RY (10)Ne 1 s( 0.05%)p 0.02( 0.00%)d99.99( 99.95%) 21. (0.00017) RY ( 1)Ne 2 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 0.0000 0.0000 0.0000 0.0000 -0.0159 0.3270 0.0000 0.0000 0.0000 0.0000 0.0000 0.9449 0.0000 0.0000 0.0000 22. (0.00017) RY ( 2)Ne 2 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.3270 0.0000 0.0000 0.0000 0.0000 0.9449 0.0000 0.0000 23. (0.00007) RY ( 3)Ne 2 s( 80.31%)p 0.03( 2.19%)d 0.22( 17.50%) 24. (0.00000) RY ( 4)Ne 2 s( 22.02%)p 0.77( 17.02%)d 2.77( 60.96%) 25. (0.00000) RY ( 5)Ne 2 s( 0.00%)p 1.00( 89.31%)d 0.12( 10.69%) 26. (0.00000) RY ( 6)Ne 2 s( 0.98%)p80.44( 78.86%)d20.57( 20.16%) 27. (0.00000) RY ( 7)Ne 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY ( 8)Ne 2 s( 96.29%)p 0.02( 2.09%)d 0.02( 1.62%) 29. (0.00000) RY ( 9)Ne 2 s( 0.00%)p 1.00( 89.31%)d 0.12( 10.69%) 30. (0.00000) RY (10)Ne 2 s( 0.41%)p 0.02( 0.01%)d99.99( 99.58%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2)Ne 1 -- -- 90.1 180.0 -- -- -- -- 5. LP ( 3)Ne 1 -- -- 90.1 90.0 -- -- -- -- 7. LP ( 2)Ne 2 -- -- 89.9 180.0 -- -- -- -- 8. LP ( 3)Ne 2 -- -- 89.9 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Ne2) ------ Lewis -------------------------------------- 1. CR ( 1)Ne 1 2.00000 -32.16356 2. CR ( 1)Ne 2 2.00000 -32.16356 3. LP ( 1)Ne 1 1.99993 -2.55842 4. LP ( 2)Ne 1 1.99983 -1.61727 5. LP ( 3)Ne 1 1.99983 -1.61727 6. LP ( 1)Ne 2 1.99993 -2.55842 7. LP ( 2)Ne 2 1.99983 -1.61727 8. LP ( 3)Ne 2 1.99983 -1.61727 9. BD ( 1)Ne 1-Ne 2 2.00000 -1.77212 ------ non-Lewis ---------------------------------- 10. BD*( 1)Ne 1-Ne 2 0.00000 -1.41145 11. RY ( 1)Ne 1 0.00017 1.00479 12. RY ( 2)Ne 1 0.00017 1.00479 13. RY ( 3)Ne 1 0.00007 1.59707 14. RY ( 4)Ne 1 0.00000 1.99885 15. RY ( 5)Ne 1 0.00000 0.56234 16. RY ( 6)Ne 1 0.00000 0.67559 17. RY ( 7)Ne 1 0.00000 0.96908 18. RY ( 8)Ne 1 0.00000 5.19920 19. RY ( 9)Ne 1 0.00000 0.56234 20. RY (10)Ne 1 0.00000 0.97162 21. RY ( 1)Ne 2 0.00017 1.00479 22. RY ( 2)Ne 2 0.00017 1.00479 23. RY ( 3)Ne 2 0.00007 1.59707 24. RY ( 4)Ne 2 0.00000 1.99885 25. RY ( 5)Ne 2 0.00000 0.56234 26. RY ( 6)Ne 2 0.00000 0.67559 27. RY ( 7)Ne 2 0.00000 0.96908 28. RY ( 8)Ne 2 0.00000 5.18369 29. RY ( 9)Ne 2 0.00000 0.56234 30. RY (10)Ne 2 0.00000 0.98712 ------------------------------- Total Lewis 17.99917 ( 99.9954%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00083 ( 0.0046%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 2.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00083, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00083 0.00009 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Ne 3 1 2. Ne 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Ne t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Ne t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Ne 1.0000 1.0000 0.0000 2. Ne 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 886116 words (6.76 MB) Maximum scratch memory used by G09NBO was 12832 words (0.10 MB) Read Unf file /scratch/webmo-13362/324377/Gau-15763.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Ne2(+2) NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= 2 Multip= 1 NE= 18 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -255.882245164 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Ne2(2+)\ZDANOVSKAIA\31-Jan-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\Ne2(+2)\\2,1\Ne\Ne,1,1.509776\\Version=EM64L-G09RevD.01\State=1-SGG \HF=-255.8822452\RMSD=3.434e-09\Dipole=0.,0.,0.\Quadrupole=-1.7989359, -1.7989359,3.5978717,0.,0.,0.\PG=D*H [C*(Ne1.Ne1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 00:30:08 2019.