Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298917/Gau-13068.inp" -scrdir="/scratch/webmo-13362/298917/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13069. 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 27-Sep-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --- PH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.41899 B2 1.41899 B3 1.41899 A1 93.35669 A2 93.35669 D1 93.56572 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.418990 3 1 0 1.416556 0.000000 -0.083084 4 1 0 -0.088100 -1.413814 -0.083084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.418990 0.000000 3 H 1.418990 2.064669 0.000000 4 H 1.418990 2.064669 2.064669 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128299 2 1 0 0.000000 1.192037 -0.641494 3 1 0 -1.032335 -0.596019 -0.641494 4 1 0 1.032335 -0.596019 -0.641494 --------------------------------------------------------------------- Rotational constants (GHZ): 133.6831766 133.6831766 117.6335176 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3480000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 53 basis functions, 80 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.5505365709 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 53 RedAO= T EigKep= 1.07D-02 NBF= 36 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 36 17 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1929914. 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) = -343.176298345 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.04766 -6.54574 -4.70679 -4.70679 -4.70275 Alpha occ. eigenvalues -- -0.64943 -0.38931 -0.38931 -0.28152 Alpha virt. eigenvalues -- -0.00519 0.01721 0.01721 0.04120 0.04120 Alpha virt. eigenvalues -- 0.04586 0.15399 0.26919 0.26919 0.28669 Alpha virt. eigenvalues -- 0.30463 0.30463 0.31823 0.32751 0.32751 Alpha virt. eigenvalues -- 0.48099 0.62399 0.65232 0.65232 1.30110 Alpha virt. eigenvalues -- 1.30110 1.30986 1.45859 1.48611 1.48611 Alpha virt. eigenvalues -- 1.65412 1.65412 1.75560 1.80439 1.80439 Alpha virt. eigenvalues -- 1.89322 1.99834 1.99834 2.07760 2.15879 Alpha virt. eigenvalues -- 2.15879 2.68339 2.68339 2.69360 7.02762 Alpha virt. eigenvalues -- 13.88191 13.88828 13.88828 163.16937 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.04766 -6.54574 -4.70679 -4.70679 -4.70275 1 1 P 1S 0.41906 -0.12002 0.00000 0.00000 -0.00090 2 2S 0.64597 -0.31224 0.00000 0.00000 -0.00239 3 3S 0.01419 0.51144 0.00000 0.00000 0.00411 4 4S -0.00445 0.59556 0.00000 0.00000 0.00458 5 5S 0.00185 0.05908 0.00000 0.00000 -0.00040 6 6S -0.00130 -0.02985 0.00000 0.00000 0.00077 7 7S -0.00021 -0.00334 0.00000 0.00000 -0.00029 8 7PX 0.00000 0.00000 0.00000 -0.00093 0.00000 9 7PY 0.00000 0.00000 -0.00093 0.00000 0.00000 10 7PZ -0.00006 -0.00119 0.00000 0.00000 -0.00090 11 8PX 0.00000 0.00000 0.00000 0.40779 0.00000 12 8PY 0.00000 0.00000 0.40779 0.00000 0.00000 13 8PZ -0.00011 -0.00270 0.00000 0.00000 0.40807 14 9PX 0.00000 0.00000 0.00000 0.68089 0.00000 15 9PY 0.00000 0.00000 0.68089 0.00000 0.00000 16 9PZ 0.00005 -0.00528 0.00000 0.00000 0.68094 17 10PX 0.00000 0.00000 0.00000 0.05630 0.00000 18 10PY 0.00000 0.00000 0.05630 0.00000 0.00000 19 10PZ 0.00002 0.00008 0.00000 0.00000 0.05560 20 11PX 0.00000 0.00000 0.00000 -0.00434 0.00000 21 11PY 0.00000 0.00000 -0.00434 0.00000 0.00000 22 11PZ -0.00028 -0.00341 0.00000 0.00000 -0.00406 23 12PX 0.00000 0.00000 0.00000 0.00207 0.00000 24 12PY 0.00000 0.00000 0.00207 0.00000 0.00000 25 12PZ 0.00049 0.00950 0.00000 0.00000 0.00184 26 13D 0 -0.00001 -0.00050 0.00000 0.00000 -0.00119 27 13D+1 0.00000 0.00000 0.00000 -0.00109 0.00000 28 13D-1 0.00000 0.00000 -0.00109 0.00000 0.00000 29 13D+2 0.00000 0.00000 -0.00003 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 31 14D 0 0.00001 0.00026 0.00000 0.00000 0.00035 32 14D+1 0.00000 0.00000 0.00000 0.00053 0.00000 33 14D-1 0.00000 0.00000 0.00053 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00014 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00014 0.00000 36 2 H 1S 0.00005 0.00034 0.00042 0.00000 -0.00023 37 2S -0.00026 -0.00303 0.00098 0.00000 -0.00062 38 3S 0.00049 0.00915 -0.00052 0.00000 0.00019 39 4PX 0.00000 0.00000 0.00000 0.00021 0.00000 40 4PY 0.00014 0.00141 -0.00015 0.00000 0.00025 41 4PZ -0.00007 -0.00070 0.00020 0.00000 0.00005 42 3 H 1S 0.00005 0.00034 -0.00021 -0.00036 -0.00023 43 2S -0.00026 -0.00303 -0.00049 -0.00085 -0.00062 44 3S 0.00049 0.00915 0.00026 0.00045 0.00019 45 4PX -0.00012 -0.00122 -0.00016 -0.00006 -0.00022 46 4PY -0.00007 -0.00071 0.00012 -0.00016 -0.00013 47 4PZ -0.00007 -0.00070 -0.00010 -0.00017 0.00005 48 4 H 1S 0.00005 0.00034 -0.00021 0.00036 -0.00023 49 2S -0.00026 -0.00303 -0.00049 0.00085 -0.00062 50 3S 0.00049 0.00915 0.00026 -0.00045 0.00019 51 4PX 0.00012 0.00122 0.00016 -0.00006 0.00022 52 4PY -0.00007 -0.00071 0.00012 0.00016 -0.00013 53 4PZ -0.00007 -0.00070 -0.00010 0.00017 0.00005 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.64943 -0.38931 -0.38931 -0.28152 -0.00519 1 1 P 1S 0.03001 0.00000 0.00000 0.01459 -0.01256 2 2S 0.08267 0.00000 0.00000 0.04034 -0.03494 3 3S -0.17514 0.00000 0.00000 -0.08693 0.07714 4 4S -0.31551 0.00000 0.00000 -0.16094 0.13915 5 5S 0.51750 0.00000 0.00000 0.26843 -0.23227 6 6S 0.39743 0.00000 0.00000 0.43467 -0.80317 7 7S 0.01952 0.00000 0.00000 0.02116 1.51590 8 7PX 0.00000 -0.02970 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 -0.02970 0.00000 0.00000 10 7PZ 0.00670 0.00000 0.00000 -0.03852 -0.26179 11 8PX 0.00000 -0.07904 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 -0.07904 0.00000 0.00000 13 8PZ 0.02181 0.00000 0.00000 -0.08945 -0.02359 14 9PX 0.00000 -0.13605 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 -0.13605 0.00000 0.00000 16 9PZ 0.03828 0.00000 0.00000 -0.15268 -0.03905 17 10PX 0.00000 0.16012 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.16012 0.00000 0.00000 19 10PZ -0.04632 0.00000 0.00000 0.17887 0.04136 20 11PX 0.00000 0.34058 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.34058 0.00000 0.00000 22 11PZ -0.06199 0.00000 0.00000 0.44069 0.18353 23 12PX 0.00000 0.13099 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.13099 0.00000 0.00000 25 12PZ -0.04950 0.00000 0.00000 0.26883 0.04247 26 13D 0 -0.00244 0.00000 0.00000 -0.00264 -0.00069 27 13D+1 0.00000 -0.03268 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 -0.03268 0.00000 0.00000 29 13D+2 0.00000 0.00000 -0.02405 0.00000 0.00000 30 13D-2 0.00000 -0.02405 0.00000 0.00000 0.00000 31 14D 0 -0.00257 0.00000 0.00000 -0.02470 -0.00881 32 14D+1 0.00000 -0.05220 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 -0.05220 0.00000 0.00000 34 14D+2 0.00000 0.00000 -0.03043 0.00000 0.00000 35 14D-2 0.00000 -0.03043 0.00000 0.00000 0.00000 36 2 H 1S 0.08070 0.00000 0.16371 -0.06083 0.00499 37 2S 0.11936 0.00000 0.26681 -0.11351 0.07780 38 3S -0.01752 0.00000 0.15063 -0.08232 -0.08738 39 4PX 0.00000 0.00864 0.00000 0.00000 0.00000 40 4PY -0.01747 0.00000 -0.01751 0.00865 0.01178 41 4PZ 0.00994 0.00000 0.01795 0.00669 -0.00490 42 3 H 1S 0.08070 -0.14178 -0.08186 -0.06083 0.00499 43 2S 0.11936 -0.23107 -0.13341 -0.11351 0.07780 44 3S -0.01752 -0.13045 -0.07532 -0.08232 -0.08738 45 4PX 0.01513 -0.01097 -0.01132 -0.00749 -0.01020 46 4PY 0.00873 -0.01132 0.00210 -0.00432 -0.00589 47 4PZ 0.00994 -0.01555 -0.00898 0.00669 -0.00490 48 4 H 1S 0.08070 0.14178 -0.08186 -0.06083 0.00499 49 2S 0.11936 0.23107 -0.13341 -0.11351 0.07780 50 3S -0.01752 0.13045 -0.07532 -0.08232 -0.08738 51 4PX -0.01513 -0.01097 0.01132 0.00749 0.01020 52 4PY 0.00873 0.01132 0.00210 -0.00432 -0.00589 53 4PZ 0.00994 0.01555 -0.00898 0.00669 -0.00490 11 12 13 14 15 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.01721 0.01721 0.04120 0.04120 0.04586 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00372 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01023 3 3S 0.00000 0.00000 0.00000 0.00000 0.02152 4 4S 0.00000 0.00000 0.00000 0.00000 0.04601 5 5S 0.00000 0.00000 0.00000 0.00000 -0.10253 6 6S 0.00000 0.00000 0.00000 0.00000 -0.04211 7 7S 0.00000 0.00000 0.00000 0.00000 0.42813 8 7PX 0.10208 0.00000 1.57785 0.00000 0.00000 9 7PY 0.00000 -0.10208 0.00000 1.57785 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 1.59300 11 8PX -0.05241 0.00000 0.04251 0.00000 0.00000 12 8PY 0.00000 0.05241 0.00000 0.04251 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.03104 14 9PX -0.08671 0.00000 0.07407 0.00000 0.00000 15 9PY 0.00000 0.08671 0.00000 0.07407 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.05528 17 10PX 0.09117 0.00000 -0.10487 0.00000 0.00000 18 10PY 0.00000 -0.09117 0.00000 -0.10487 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 -0.08647 20 11PX 0.38880 0.00000 -0.22097 0.00000 0.00000 21 11PY 0.00000 -0.38880 0.00000 -0.22097 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12329 23 12PX 1.11973 0.00000 -1.10706 0.00000 0.00000 24 12PY 0.00000 -1.11973 0.00000 -1.10706 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 -0.93636 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00170 27 13D+1 0.05392 0.00000 -0.00341 0.00000 0.00000 28 13D-1 0.00000 -0.05392 0.00000 -0.00341 0.00000 29 13D+2 0.00000 -0.04651 0.00000 -0.00457 0.00000 30 13D-2 0.04651 0.00000 -0.00457 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00632 32 14D+1 0.10570 0.00000 0.01456 0.00000 0.00000 33 14D-1 0.00000 -0.10570 0.00000 0.01456 0.00000 34 14D+2 0.00000 -0.11456 0.00000 0.00018 0.00000 35 14D-2 0.11456 0.00000 0.00018 0.00000 0.00000 36 2 H 1S 0.00000 0.11356 0.00000 0.00076 0.01330 37 2S 0.00000 0.17423 0.00000 -0.00316 0.02343 38 3S 0.00000 1.17997 0.00000 0.41292 -0.12607 39 4PX 0.01763 0.00000 -0.00233 0.00000 0.00000 40 4PY 0.00000 -0.01162 0.00000 0.01036 -0.00460 41 4PZ 0.00000 -0.00426 0.00000 -0.00844 0.00376 42 3 H 1S 0.09835 -0.05678 -0.00066 -0.00038 0.01330 43 2S 0.15089 -0.08712 0.00274 0.00158 0.02343 44 3S 1.02188 -0.58999 -0.35760 -0.20646 -0.12607 45 4PX 0.01312 0.00260 0.00719 0.00549 0.00398 46 4PY -0.00260 -0.01613 0.00549 0.00084 0.00230 47 4PZ -0.00369 0.00213 0.00731 0.00422 0.00376 48 4 H 1S -0.09835 -0.05678 0.00066 -0.00038 0.01330 49 2S -0.15089 -0.08712 -0.00274 0.00158 0.02343 50 3S -1.02188 -0.58999 0.35760 -0.20646 -0.12607 51 4PX 0.01312 -0.00260 0.00719 -0.00549 -0.00398 52 4PY 0.00260 -0.01613 -0.00549 0.00084 0.00230 53 4PZ 0.00369 0.00213 -0.00731 0.00422 0.00376 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.15399 0.26919 0.26919 0.28669 0.30463 1 1 P 1S 0.01472 0.00000 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0.02172 43 2S -0.00141 0.01401 0.00467 0.00729 0.06165 44 3S -0.00050 0.00502 0.00167 0.00249 0.02566 45 4PX -0.00010 0.00046 0.00043 0.00063 0.00060 46 4PY -0.00003 0.00043 0.00000 0.00021 0.00116 47 4PZ 0.00002 0.00076 0.00025 -0.00006 0.00205 48 4 H 1S -0.00010 0.00345 0.00115 0.00165 0.02172 49 2S -0.00141 0.01401 0.00467 0.00729 0.06165 50 3S -0.00050 0.00502 0.00167 0.00249 0.02566 51 4PX -0.00010 0.00046 0.00043 0.00063 0.00060 52 4PY -0.00003 0.00043 0.00000 0.00021 0.00116 53 4PZ 0.00002 0.00076 0.00025 -0.00006 0.00205 21 22 23 24 25 21 11PY 0.23203 22 11PZ 0.00000 0.39615 23 12PX 0.00000 0.00000 0.03433 24 12PY 0.05406 0.00000 0.00000 0.03433 25 12PZ 0.00000 0.14725 0.00000 0.00000 0.14963 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.02896 0.01067 0.00000 0.00861 0.00528 37 2S 0.08219 0.03353 0.00000 0.02990 0.02014 38 3S 0.03422 0.01517 0.00000 0.02015 0.01396 39 4PX 0.00000 0.00000 0.00033 0.00000 0.00000 40 4PY 0.00198 0.00219 0.00000 -0.00024 0.00038 41 4PZ 0.00274 0.00017 0.00000 0.00028 0.00028 42 3 H 1S 0.00724 0.01067 0.00646 0.00215 0.00528 43 2S 0.02055 0.03353 0.02243 0.00748 0.02014 44 3S 0.00855 0.01517 0.01511 0.00504 0.01396 45 4PX 0.00116 0.00164 -0.00022 0.00012 0.00029 46 4PY 0.00013 0.00055 0.00012 0.00007 0.00010 47 4PZ 0.00068 0.00017 0.00021 0.00007 0.00028 48 4 H 1S 0.00724 0.01067 0.00646 0.00215 0.00528 49 2S 0.02055 0.03353 0.02243 0.00748 0.02014 50 3S 0.00855 0.01517 0.01511 0.00504 0.01396 51 4PX 0.00116 0.00164 -0.00022 0.00012 0.00029 52 4PY 0.00013 0.00055 0.00012 0.00007 0.00010 53 4PZ 0.00068 0.00017 0.00021 0.00007 0.00028 26 27 28 29 30 26 13D 0 0.00003 27 13D+1 0.00000 0.00214 28 13D-1 0.00000 0.00000 0.00214 29 13D+2 0.00000 0.00000 0.00000 0.00116 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00116 31 14D 0 0.00006 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00156 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00156 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00067 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00067 36 2 H 1S 0.00000 0.00000 0.00062 0.00035 0.00000 37 2S 0.00000 0.00000 0.00166 0.00094 0.00000 38 3S 0.00000 0.00000 0.00022 0.00013 0.00000 39 4PX 0.00000 0.00003 0.00000 0.00000 -0.00003 40 4PY 0.00000 0.00000 0.00019 0.00008 0.00000 41 4PZ 0.00001 0.00000 0.00008 0.00009 0.00000 42 3 H 1S 0.00000 0.00046 0.00015 0.00009 0.00026 43 2S 0.00000 0.00124 0.00041 0.00024 0.00071 44 3S 0.00000 0.00017 0.00006 0.00003 0.00009 45 4PX 0.00000 0.00008 0.00007 0.00000 0.00005 46 4PY 0.00000 0.00007 0.00000 -0.00001 0.00000 47 4PZ 0.00001 0.00006 0.00002 0.00002 0.00007 48 4 H 1S 0.00000 0.00046 0.00015 0.00009 0.00026 49 2S 0.00000 0.00124 0.00041 0.00024 0.00071 50 3S 0.00000 0.00017 0.00006 0.00003 0.00009 51 4PX 0.00000 0.00008 0.00007 0.00000 0.00005 52 4PY 0.00000 0.00007 0.00000 -0.00001 0.00000 53 4PZ 0.00001 0.00006 0.00002 0.00002 0.00007 31 32 33 34 35 31 14D 0 0.00123 32 14D+1 0.00000 0.00545 33 14D-1 0.00000 0.00000 0.00545 34 14D+2 0.00000 0.00000 0.00000 0.00185 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00185 36 2 H 1S -0.00006 0.00000 0.00534 0.00241 0.00000 37 2S -0.00013 0.00000 0.01005 0.00454 0.00000 38 3S -0.00004 0.00000 0.00206 0.00093 0.00000 39 4PX 0.00000 0.00018 0.00000 0.00000 -0.00016 40 4PY 0.00005 0.00000 0.00037 0.00001 0.00000 41 4PZ 0.00009 0.00000 -0.00008 0.00022 0.00000 42 3 H 1S -0.00006 0.00400 0.00133 0.00060 0.00181 43 2S -0.00013 0.00754 0.00251 0.00113 0.00340 44 3S -0.00004 0.00154 0.00051 0.00023 0.00070 45 4PX 0.00004 0.00012 0.00020 -0.00009 0.00005 46 4PY 0.00001 0.00020 0.00002 -0.00003 -0.00009 47 4PZ 0.00009 -0.00006 -0.00002 0.00005 0.00016 48 4 H 1S -0.00006 0.00400 0.00133 0.00060 0.00181 49 2S -0.00013 0.00754 0.00251 0.00113 0.00340 50 3S -0.00004 0.00154 0.00051 0.00023 0.00070 51 4PX 0.00004 0.00012 0.00020 -0.00009 0.00005 52 4PY 0.00001 0.00020 0.00002 -0.00003 -0.00009 53 4PZ 0.00009 -0.00006 -0.00002 0.00005 0.00016 36 37 38 39 40 36 2 H 1S 0.07403 37 2S 0.08507 0.19666 38 3S 0.02112 0.07482 0.05972 39 4PX 0.00000 0.00000 0.00000 0.00015 40 4PY 0.00000 0.00000 0.00000 0.00000 0.00138 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3 H 1S 0.00000 -0.00015 -0.00154 0.00000 0.00000 43 2S -0.00015 -0.00142 -0.00618 0.00011 0.00007 44 3S -0.00154 -0.00618 -0.00382 0.00012 -0.00017 45 4PX 0.00000 -0.00002 -0.00015 0.00000 0.00000 46 4PY 0.00001 0.00021 0.00010 0.00000 0.00001 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4 H 1S 0.00000 -0.00015 -0.00154 0.00000 0.00000 49 2S -0.00015 -0.00142 -0.00618 0.00011 0.00007 50 3S -0.00154 -0.00618 -0.00382 0.00012 -0.00017 51 4PX 0.00000 -0.00002 -0.00015 0.00000 0.00000 52 4PY 0.00001 0.00021 0.00010 0.00000 0.00001 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PZ 0.00093 42 3 H 1S 0.00000 0.07403 43 2S 0.00000 0.08507 0.19666 44 3S 0.00000 0.02112 0.07482 0.05972 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00107 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4 H 1S 0.00000 0.00000 -0.00015 -0.00154 0.00001 49 2S 0.00000 -0.00015 -0.00142 -0.00618 0.00019 50 3S 0.00000 -0.00154 -0.00618 -0.00382 -0.00005 51 4PX 0.00000 0.00001 0.00019 -0.00005 0.00002 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00046 47 4PZ 0.00000 0.00093 48 4 H 1S 0.00000 0.00000 0.07403 49 2S 0.00000 0.00000 0.08507 0.19666 50 3S 0.00000 0.00000 0.02112 0.07482 0.05972 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 4PX 0.00107 52 4PY 0.00000 0.00046 53 4PZ 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 P 1S 0.79188 2 2S 1.17555 3 3S 0.90815 4 4S 1.07383 5 5S 0.94336 6 6S 0.89164 7 7S 0.02910 8 7PX -0.02676 9 7PY -0.02676 10 7PZ -0.04076 11 8PX 0.67531 12 8PY 0.67531 13 8PZ 0.68242 14 9PX 1.28011 15 9PY 1.28011 16 9PZ 1.27664 17 10PX 0.21697 18 10PY 0.21697 19 10PZ 0.26574 20 11PX 0.55980 21 11PY 0.55980 22 11PZ 0.79836 23 12PX 0.17853 24 12PY 0.17853 25 12PZ 0.41813 26 13D 0 0.00011 27 13D+1 0.00789 28 13D-1 0.00789 29 13D+2 0.00417 30 13D-2 0.00417 31 14D 0 0.00102 32 14D+1 0.03387 33 14D-1 0.03387 34 14D+2 0.01443 35 14D-2 0.01443 36 2 H 1S 0.25044 37 2S 0.55080 38 3S 0.14296 39 4PX 0.00218 40 4PY 0.01078 41 4PZ 0.00822 42 3 H 1S 0.25044 43 2S 0.55080 44 3S 0.14296 45 4PX 0.00863 46 4PY 0.00433 47 4PZ 0.00822 48 4 H 1S 0.25044 49 2S 0.55080 50 3S 0.14296 51 4PX 0.00863 52 4PY 0.00433 53 4PZ 0.00822 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.168130 0.311897 0.311897 0.311897 2 H 0.311897 0.694862 -0.020683 -0.020683 3 H 0.311897 -0.020683 0.694862 -0.020683 4 H 0.311897 -0.020683 -0.020683 0.694862 Mulliken charges: 1 1 P -0.103820 2 H 0.034607 3 H 0.034607 4 H 0.034607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 55.4768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6769 Tot= 0.6769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9022 YY= -14.9022 ZZ= -17.2227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7735 YY= 0.7735 ZZ= -1.5470 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0471 ZZZ= -1.5173 XYY= 0.0000 XXY= 0.0471 XXZ= -0.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.1337 YYYY= -32.1337 ZZZZ= -37.8524 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4911 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7112 XXZZ= -11.3196 YYZZ= -11.3196 XXYZ= 0.4911 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.755053657089D+01 E-N=-8.512216029947D+02 KE= 3.425820906435D+02 Symmetry A' KE= 3.108533230871D+02 Symmetry A" KE= 3.172876755643D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.047665 106.090642 2 (A1)--O -6.545740 15.615863 3 (E)--O -4.706788 14.771379 4 (E)--O -4.706788 14.771379 5 (A1)--O -4.702749 14.783556 6 (A1)--O -0.649435 1.638905 7 (E)--O -0.389306 1.093005 8 (E)--O -0.389306 1.093005 9 (A1)--O -0.281519 1.433311 10 (A1)--V -0.005186 0.434170 11 (E)--V 0.017213 0.734797 12 (E)--V 0.017213 0.734797 13 (E)--V 0.041200 0.313777 14 (E)--V 0.041200 0.313777 15 (A1)--V 0.045855 0.229192 16 (A1)--V 0.153989 0.873323 17 (E)--V 0.269192 0.832494 18 (E)--V 0.269192 0.832494 19 (A1)--V 0.286693 1.049757 20 (E)--V 0.304634 1.082397 21 (E)--V 0.304634 1.082397 22 (A1)--V 0.318227 1.066794 23 (E)--V 0.327509 1.167723 24 (E)--V 0.327509 1.167723 25 (A1)--V 0.480987 1.314316 26 (A1)--V 0.623990 2.461644 27 (E)--V 0.652321 1.480278 28 (E)--V 0.652321 1.480278 29 (E)--V 1.301098 2.677256 30 (E)--V 1.301098 2.677256 31 (A2)--V 1.309857 1.957924 32 (A1)--V 1.458592 4.223774 33 (E)--V 1.486106 2.725173 34 (E)--V 1.486106 2.725173 35 (E)--V 1.654119 4.609797 36 (E)--V 1.654119 4.609797 37 (A1)--V 1.755598 3.950840 38 (E)--V 1.804388 3.495799 39 (E)--V 1.804388 3.495799 40 (A1)--V 1.893215 3.756450 41 (E)--V 1.998344 3.678686 42 (E)--V 1.998344 3.678686 43 (A1)--V 2.077602 3.449622 44 (E)--V 2.158792 3.832482 45 (E)--V 2.158792 3.832482 46 (E)--V 2.683394 4.293406 47 (E)--V 2.683394 4.293406 48 (A1)--V 2.693603 4.429041 49 (A1)--V 7.027620 26.411071 50 (A1)--V 13.881912 44.219176 51 (E)--V 13.888281 44.235490 52 (E)--V 13.888281 44.235490 53 (A1)--V 163.169368 421.367306 Total kinetic energy from orbitals= 3.425820906435D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298917/Gau-13069.EIn" output file "/scratch/webmo-13362/298917/Gau-13069.EOu" message file "/scratch/webmo-13362/298917/Gau-13069.EMs" fchk file "/scratch/webmo-13362/298917/Gau-13069.EFC" mat. el file "/scratch/webmo-13362/298917/Gau-13069.EUF" Writing Wrt12E file "/scratch/webmo-13362/298917/Gau-13069.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 1431 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: PH3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -76.76210 2 P 1 s Cor( 2s) 1.99998 -6.83090 3 P 1 s Val( 3s) 1.60807 -0.40838 4 P 1 s Ryd( 4s) 0.00145 1.03366 5 P 1 s Ryd( 5s) 0.00000 0.29548 6 P 1 s Ryd( 7s) 0.00000 82.13317 7 P 1 s Ryd( 6s) 0.00000 85.57400 8 P 1 px Cor( 2p) 2.00000 -4.70677 9 P 1 px Val( 3p) 0.92376 -0.13329 10 P 1 px Ryd( 4p) 0.00175 0.43482 11 P 1 px Ryd( 5p) 0.00000 4.06062 12 P 1 px Ryd( 7p) 0.00000 1.45406 13 P 1 px Ryd( 6p) 0.00000 9.93122 14 P 1 py Cor( 2p) 2.00000 -4.70677 15 P 1 py Val( 3p) 0.92376 -0.13329 16 P 1 py Ryd( 4p) 0.00175 0.43482 17 P 1 py Ryd( 5p) 0.00000 4.06062 18 P 1 py Ryd( 7p) 0.00000 1.45406 19 P 1 py Ryd( 6p) 0.00000 9.93122 20 P 1 pz Cor( 2p) 2.00000 -4.70283 21 P 1 pz Val( 3p) 1.49485 -0.15611 22 P 1 pz Ryd( 4p) 0.00496 0.45783 23 P 1 pz Ryd( 5p) 0.00000 4.20117 24 P 1 pz Ryd( 7p) 0.00000 1.52246 25 P 1 pz Ryd( 6p) 0.00000 9.84248 26 P 1 dxy Ryd( 3d) 0.00267 0.68413 27 P 1 dxy Ryd( 4d) 0.00002 1.74559 28 P 1 dxz Ryd( 3d) 0.00768 0.83296 29 P 1 dxz Ryd( 4d) 0.00000 1.80357 30 P 1 dyz Ryd( 3d) 0.00768 0.83296 31 P 1 dyz Ryd( 4d) 0.00000 1.80357 32 P 1 dx2y2 Ryd( 3d) 0.00267 0.68413 33 P 1 dx2y2 Ryd( 4d) 0.00002 1.74559 34 P 1 dz2 Ryd( 3d) 0.00165 0.53620 35 P 1 dz2 Ryd( 4d) 0.00014 1.85319 36 H 2 s Val( 1s) 1.00084 -0.13162 37 H 2 s Ryd( 2s) 0.00091 0.53422 38 H 2 s Ryd( 3s) 0.00001 2.71545 39 H 2 px Ryd( 2p) 0.00020 1.45270 40 H 2 py Ryd( 2p) 0.00221 1.87240 41 H 2 pz Ryd( 2p) 0.00155 1.59773 42 H 3 s Val( 1s) 1.00084 -0.13162 43 H 3 s Ryd( 2s) 0.00091 0.53422 44 H 3 s Ryd( 3s) 0.00001 2.71545 45 H 3 px Ryd( 2p) 0.00171 1.76747 46 H 3 py Ryd( 2p) 0.00070 1.55763 47 H 3 pz Ryd( 2p) 0.00155 1.59773 48 H 4 s Val( 1s) 1.00084 -0.13162 49 H 4 s Ryd( 2s) 0.00091 0.53422 50 H 4 s Ryd( 3s) 0.00001 2.71545 51 H 4 px Ryd( 2p) 0.00171 1.76747 52 H 4 py Ryd( 2p) 0.00070 1.55763 53 H 4 pz Ryd( 2p) 0.00155 1.59773 Population inversion found on atom P 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 0.01714 9.99997 4.95044 0.03244 14.98286 H 2 -0.00571 0.00000 1.00084 0.00488 1.00571 H 3 -0.00571 0.00000 1.00084 0.00488 1.00571 H 4 -0.00571 0.00000 1.00084 0.00488 1.00571 ==================================================================== * Total * 0.00000 9.99997 7.95295 0.04708 18.00000 Natural Population --------------------------------------------------------- Core 9.99997 ( 99.9997% of 10) Valence 7.95295 ( 99.4119% of 8) Natural Minimal Basis 17.95292 ( 99.7384% of 18) Natural Rydberg Basis 0.04708 ( 0.2616% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.61)3p( 3.34)3d( 0.02)4p( 0.01) H 2 1s( 1.00) H 3 1s( 1.00) H 4 1s( 1.00) 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 17.98461 0.01539 5 3 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99997 (100.000% of 10) Valence Lewis 7.98464 ( 99.808% of 8) ================== ============================= Total Lewis 17.98461 ( 99.914% of 18) ----------------------------------------------------- Valence non-Lewis 0.01053 ( 0.058% of 18) Rydberg non-Lewis 0.00486 ( 0.027% of 18) ================== ============================= Total non-Lewis 0.01539 ( 0.086% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) P 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) CR ( 2) P 1 s(100.00%) 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 4. (2.00000) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 6. (1.99815) LP ( 1) P 1 s( 56.04%)p 0.78( 43.88%)d 0.00( 0.08%) 0.0000 0.0000 0.7484 -0.0148 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 0.0000 0.0000 0.6608 0.0470 0.0006 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0071 7. (1.99550) BD ( 1) P 1- H 2 ( 49.77%) 0.7055* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 0.3826 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8112 -0.0353 0.0002 0.0000 0.0000 0.0000 -0.4318 -0.0127 0.0008 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0739 0.0000 -0.0436 -0.0038 0.0071 -0.0034 ( 50.23%) 0.7087* H 2 s( 99.69%)p 0.00( 0.31%) 0.9984 -0.0020 -0.0002 0.0000 -0.0458 0.0320 8. (1.99550) BD ( 1) P 1- H 3 ( 49.77%) 0.7055* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 0.3826 0.0174 0.0000 0.0000 0.0000 0.0000 -0.7025 0.0306 -0.0002 0.0000 0.0000 0.0000 -0.4056 0.0176 -0.0001 0.0000 0.0000 0.0000 -0.4318 -0.0127 0.0008 0.0000 -0.0001 0.0378 0.0033 0.0640 0.0000 0.0370 0.0000 0.0218 0.0019 0.0071 -0.0034 ( 50.23%) 0.7087* H 3 s( 99.69%)p 0.00( 0.31%) 0.9984 -0.0020 -0.0002 0.0397 0.0229 0.0320 9. (1.99550) BD ( 1) P 1- H 4 ( 49.77%) 0.7055* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 0.3826 0.0174 0.0000 0.0000 0.0000 0.0000 0.7025 -0.0306 0.0002 0.0000 0.0000 0.0000 -0.4056 0.0176 -0.0001 0.0000 0.0000 0.0000 -0.4318 -0.0127 0.0008 0.0000 -0.0001 -0.0378 -0.0033 -0.0640 0.0000 0.0370 0.0000 0.0218 0.0019 0.0071 -0.0034 ( 50.23%) 0.7087* H 4 s( 99.69%)p 0.00( 0.31%) 0.9984 -0.0020 -0.0002 -0.0397 0.0229 0.0320 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00351) BD*( 1) P 1- H 2 ( 50.23%) 0.7087* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 -0.3826 -0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8112 0.0353 -0.0002 0.0000 0.0000 0.0000 0.4318 0.0127 -0.0008 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0739 0.0000 0.0436 0.0038 -0.0071 0.0034 ( 49.77%) -0.7055* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0020 0.0002 0.0000 0.0458 -0.0320 11. (0.00351) BD*( 1) P 1- H 3 ( 50.23%) 0.7087* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 -0.3826 -0.0174 0.0000 0.0000 0.0000 0.0000 0.7025 -0.0306 0.0002 0.0000 0.0000 0.0000 0.4056 -0.0176 0.0001 0.0000 0.0000 0.0000 0.4318 0.0127 -0.0008 0.0000 0.0001 -0.0378 -0.0033 -0.0640 0.0000 -0.0370 0.0000 -0.0218 -0.0019 -0.0071 0.0034 ( 49.77%) -0.7055* H 3 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0020 0.0002 -0.0397 -0.0229 -0.0320 12. (0.00351) BD*( 1) P 1- H 4 ( 50.23%) 0.7087* P 1 s( 14.67%)p 5.77( 84.59%)d 0.05( 0.74%) 0.0000 0.0000 -0.3826 -0.0174 0.0000 0.0000 0.0000 0.0000 -0.7025 0.0306 -0.0002 0.0000 0.0000 0.0000 0.4056 -0.0176 0.0001 0.0000 0.0000 0.0000 0.4318 0.0127 -0.0008 0.0000 0.0001 0.0378 0.0033 0.0640 0.0000 -0.0370 0.0000 -0.0218 -0.0019 -0.0071 0.0034 ( 49.77%) -0.7055* H 4 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0020 0.0002 0.0397 -0.0229 -0.0320 13. (0.00001) RY ( 1) P 1 s( 60.43%)p 0.48( 28.72%)d 0.18( 10.84%) 14. (0.00000) RY ( 2) P 1 s( 0.00%)p 1.00( 4.10%)d23.40( 95.90%) 15. (0.00000) RY ( 3) P 1 s( 0.00%)p 1.00( 4.10%)d23.40( 95.90%) 16. (0.00000) RY ( 4) P 1 s( 18.57%)p 0.34( 6.35%)d 4.04( 75.08%) 17. (0.00000) RY ( 5) P 1 s( 84.70%)p 0.10( 8.86%)d 0.08( 6.44%) 18. (0.00000) RY ( 6) P 1 s( 91.32%)p 0.09( 8.39%)d 0.00( 0.29%) 19. (0.00000) RY ( 7) P 1 s( 93.74%)p 0.05( 5.03%)d 0.01( 1.23%) 20. (0.00000) RY ( 8) P 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 21. (0.00000) RY ( 9) P 1 s( 0.00%)p 1.00( 93.73%)d 0.07( 6.27%) 22. (0.00000) RY (10) P 1 s( 0.09%)p99.99( 41.11%)d99.99( 58.80%) 23. (0.00000) RY (11) P 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 24. (0.00000) RY (12) P 1 s( 0.21%)p99.99( 99.57%)d 1.04( 0.22%) 25. (0.00000) RY (13) P 1 s( 0.00%)p 1.00( 92.86%)d 0.08( 7.14%) 26. (0.00000) RY (14) P 1 s( 0.45%)p99.99( 80.07%)d42.97( 19.48%) 27. (0.00000) RY (15) P 1 s( 0.01%)p 1.00( 98.14%)d 0.02( 1.85%) 28. (0.00000) RY (16) P 1 s( 25.16%)p 2.40( 60.31%)d 0.58( 14.54%) 29. (0.00000) RY (17) P 1 s( 2.23%)p43.05( 96.10%)d 0.75( 1.67%) 30. (0.00000) RY (18) P 1 s( 6.60%)p14.02( 92.52%)d 0.13( 0.88%) 31. (0.00000) RY (19) P 1 s( 11.87%)p 7.41( 87.92%)d 0.02( 0.20%) 32. (0.00000) RY (20) P 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 33. (0.00000) RY (21) P 1 s( 0.16%)p99.99( 54.91%)d99.99( 44.93%) 34. (0.00000) RY (22) P 1 s( 0.17%)p43.89( 7.42%)d99.99( 92.41%) 35. (0.00000) RY (23) P 1 s( 0.86%)p29.98( 25.88%)d84.87( 73.26%) 36. (0.00000) RY (24) P 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 37. (0.00000) RY (25) P 1 s( 0.21%)p 0.14( 0.03%)d99.99( 99.76%) 38. (0.00000) RY (26) P 1 s( 3.16%)p 1.93( 6.11%)d28.67( 90.73%) 39. (0.00095) RY ( 1) H 2 s( 95.53%)p 0.05( 4.47%) -0.0095 0.9773 0.0096 0.0000 -0.1965 0.0780 40. (0.00047) RY ( 2) H 2 s( 3.90%)p24.65( 96.10%) -0.0388 -0.1123 0.1577 0.0000 -0.1655 0.9662 41. (0.00020) RY ( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 42. (0.00000) RY ( 4) H 2 s( 46.77%)p 1.14( 53.23%) 43. (0.00000) RY ( 5) H 2 s( 54.12%)p 0.85( 45.88%) 44. (0.00095) RY ( 1) H 3 s( 95.53%)p 0.05( 4.47%) -0.0095 0.9773 0.0096 0.1702 0.0982 0.0780 45. (0.00047) RY ( 2) H 3 s( 3.90%)p24.65( 96.10%) -0.0388 -0.1123 0.1577 0.1433 0.0828 0.9662 46. (0.00020) RY ( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 47. (0.00000) RY ( 4) H 3 s( 46.77%)p 1.14( 53.23%) 48. (0.00000) RY ( 5) H 3 s( 54.12%)p 0.85( 45.88%) 49. (0.00095) RY ( 1) H 4 s( 95.53%)p 0.05( 4.47%) -0.0095 0.9773 0.0096 -0.1702 0.0982 0.0780 50. (0.00047) RY ( 2) H 4 s( 3.90%)p24.65( 96.10%) -0.0388 -0.1123 0.1577 -0.1433 0.0828 0.9662 51. (0.00020) RY ( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 52. (0.00000) RY ( 4) H 4 s( 46.77%)p 1.14( 53.23%) 53. (0.00000) RY ( 5) H 4 s( 54.12%)p 0.85( 45.88%) 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 =============================================================================== 6. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 7. BD ( 1) P 1- H 2 122.9 90.0 119.6 90.0 3.3 -- -- -- 8. BD ( 1) P 1- H 3 122.9 210.0 119.6 210.0 3.3 -- -- -- 9. BD ( 1) P 1- H 4 122.9 330.0 119.6 330.0 3.3 -- -- -- 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 7. BD ( 1) P 1- H 2 11. BD*( 1) P 1- H 3 0.77 0.62 0.019 7. BD ( 1) P 1- H 2 12. BD*( 1) P 1- H 4 0.77 0.62 0.019 8. BD ( 1) P 1- H 3 10. BD*( 1) P 1- H 2 0.77 0.62 0.019 8. BD ( 1) P 1- H 3 12. BD*( 1) P 1- H 4 0.77 0.62 0.019 9. BD ( 1) P 1- H 4 10. BD*( 1) P 1- H 2 0.77 0.62 0.019 9. BD ( 1) P 1- H 4 11. BD*( 1) P 1- H 3 0.77 0.62 0.019 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3P) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -76.76210 2. CR ( 2) P 1 1.99998 -6.83090 3. CR ( 3) P 1 2.00000 -4.70677 4. CR ( 4) P 1 2.00000 -4.70677 5. CR ( 5) P 1 2.00000 -4.70283 6. LP ( 1) P 1 1.99815 -0.36728 7. BD ( 1) P 1- H 2 1.99550 -0.44514 11(g),12(g) 8. BD ( 1) P 1- H 3 1.99550 -0.44514 10(g),12(g) 9. BD ( 1) P 1- H 4 1.99550 -0.44514 10(g),11(g) ------ non-Lewis ---------------------------------- 10. BD*( 1) P 1- H 2 0.00351 0.17466 11. BD*( 1) P 1- H 3 0.00351 0.17466 12. BD*( 1) P 1- H 4 0.00351 0.17466 13. RY ( 1) P 1 0.00001 0.68522 14. RY ( 2) P 1 0.00000 1.70484 15. RY ( 3) P 1 0.00000 1.70484 16. RY ( 4) P 1 0.00000 1.55309 17. RY ( 5) P 1 0.00000 1.18364 18. RY ( 6) P 1 0.00000 8.03258 19. RY ( 7) P 1 0.00000 146.28063 20. RY ( 8) P 1 0.00000 0.42919 21. RY ( 9) P 1 0.00000 3.83381 22. RY (10) P 1 0.00000 1.11450 23. RY (11) P 1 0.00000 10.00920 24. RY (12) P 1 0.00000 0.75410 25. RY (13) P 1 0.00000 2.24330 26. RY (14) P 1 0.00000 8.12411 27. RY (15) P 1 0.00000 3.54374 28. RY (16) P 1 0.00000 10.77701 29. RY (17) P 1 0.00000 11.69913 30. RY (18) P 1 0.00000 3.89236 31. RY (19) P 1 0.00000 2.58622 32. RY (20) P 1 0.00000 0.67137 33. RY (21) P 1 0.00000 1.79582 34. RY (22) P 1 0.00000 1.36319 35. RY (23) P 1 0.00000 2.13400 36. RY (24) P 1 0.00000 0.67137 37. RY (25) P 1 0.00000 1.74209 38. RY (26) P 1 0.00000 0.76665 39. RY ( 1) H 2 0.00095 0.58728 40. RY ( 2) H 2 0.00047 1.77597 41. RY ( 3) H 2 0.00020 1.45270 42. RY ( 4) H 2 0.00000 2.32789 43. RY ( 5) H 2 0.00000 2.02880 44. RY ( 1) H 3 0.00095 0.58728 45. RY ( 2) H 3 0.00047 1.77597 46. RY ( 3) H 3 0.00020 1.45270 47. RY ( 4) H 3 0.00000 2.32789 48. RY ( 5) H 3 0.00000 2.02880 49. RY ( 1) H 4 0.00095 0.58728 50. RY ( 2) H 4 0.00047 1.77597 51. RY ( 3) H 4 0.00020 1.45270 52. RY ( 4) H 4 0.00000 2.32789 53. RY ( 5) H 4 0.00000 2.02880 ------------------------------- Total Lewis 17.98461 ( 99.9145%) Valence non-Lewis 0.01053 ( 0.0585%) Rydberg non-Lewis 0.00486 ( 0.0270%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 855374 words of 99979464 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*=0.01539, 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 0.01539 0.00141 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. P 1 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. P t 1.0000 1.0000 1.0000 1.0000 c --- 0.9954 0.9954 0.9954 i --- 0.0046 0.0046 0.0046 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.9954 --- 0.0000 0.0000 i 0.0046 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.9954 0.0000 --- 0.0000 i 0.0046 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.9954 0.0000 0.0000 --- i 0.0046 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.0000 2.9862 0.0138 2. H 1.0000 0.9954 0.0046 3. H 1.0000 0.9954 0.0046 4. H 1.0000 0.9954 0.0046 $NRTSTR STR ! Wgt =100.00% LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1351361 words (10.31 MB) Maximum scratch memory used by G09NBO was 22670 words (0.17 MB) Read Unf file /scratch/webmo-13362/298917/Gau-13069.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PH3 NAtoms= 4 NBasis= 53 NBsUse= 53 ICharg= 0 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= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -343.176298345 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\H3P1\ZDANOVSKAIA\27-Sep-2 018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\PH3\\0,1\P\H,1,1.4189903\H,1,1.4189903,2,93.35669156\H,1,1.4 189903,2,93.35669156,3,93.56571743,0\\Version=EM64L-G09RevD.01\State=1 -A1\HF=-343.1762983\RMSD=5.436e-09\Dipole=0.1532017,-0.1630455,0.14447 94\Quadrupole=0.0041882,-0.0715301,0.0673419,0.6075551,-0.5383722,0.57 29646\PG=C03V [C3(P1),3SGV(H1)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Sep 27 16:08:46 2018.