Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379826/Gau-15403.inp" -scrdir="/scratch/webmo-13362/379826/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15404. 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 14-Jun-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; ---------------------------- C2H7O(+1) protonated ethanol ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.50088 B2 1.56743 B3 0.98245 B4 0.9824 B5 1.08947 B6 1.09093 B7 1.09723 B8 1.09302 B9 1.09532 A1 107.3723 A2 114.13363 A3 113.04676 A4 114.5049 A5 115.2103 A6 106.91706 A7 111.90343 A8 112.46665 D1 -179.21455 D2 -53.6172 D3 111.39765 D4 -116.73404 D5 -177.5138 D6 -59.58631 D7 65.3437 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500876 3 8 0 1.495931 0.000000 1.968879 4 1 0 1.611624 -0.012290 2.944417 5 1 0 2.023087 -0.727779 1.571943 6 1 0 -0.361679 0.923008 1.952759 7 1 0 -0.444012 -0.881515 1.965551 8 1 0 -1.048758 0.045537 -0.319279 9 1 0 0.513389 0.874572 -0.407745 10 1 0 0.422259 -0.919905 -0.418573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500876 0.000000 3 O 2.472710 1.567430 0.000000 4 H 3.356646 2.163629 0.982451 0.000000 5 H 2.663372 2.151185 0.982402 1.601534 0.000000 6 H 2.189983 1.089474 2.074349 2.398353 2.925275 7 H 2.199456 1.090935 2.130836 2.437082 2.503027 8 H 1.097226 2.101174 3.422452 4.211019 3.689304 9 H 1.093024 2.161315 2.716359 3.637257 2.960723 10 H 1.095322 2.169980 2.774693 3.680767 2.561584 6 7 8 9 10 6 H 0.000000 7 H 1.806446 0.000000 8 H 2.530650 2.538817 0.000000 9 H 2.517950 3.103707 1.770715 0.000000 10 H 3.103885 2.536917 1.762336 1.796822 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275967 -0.276283 -0.025352 2 6 0 -0.075882 0.621750 0.051867 3 8 0 1.195811 -0.283059 -0.092888 4 1 0 2.045580 0.207521 -0.043559 5 1 0 1.214182 -1.026230 0.549354 6 1 0 0.043731 1.290377 -0.799946 7 1 0 0.052889 1.144697 1.000593 8 1 0 -2.161680 0.368850 0.031401 9 1 0 -1.317409 -0.820958 -0.972090 10 1 0 -1.332684 -0.972585 0.818258 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7380568 8.4024925 7.3106610 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.5456016141 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 6.29D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=2474769. 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) = -155.344455432 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.51311 -10.48848 -10.38124 -1.36853 -0.99803 Alpha occ. eigenvalues -- -0.88167 -0.84884 -0.75909 -0.70414 -0.63664 Alpha occ. eigenvalues -- -0.60694 -0.58814 -0.56593 Alpha virt. eigenvalues -- -0.21729 -0.13899 -0.12419 -0.07430 -0.05055 Alpha virt. eigenvalues -- -0.03125 -0.01209 0.00930 0.03217 0.28683 Alpha virt. eigenvalues -- 0.31843 0.33626 0.34504 0.44939 0.45698 Alpha virt. eigenvalues -- 0.52753 0.59560 0.63234 0.63897 0.68981 Alpha virt. eigenvalues -- 0.69485 0.72420 0.75289 0.79784 0.83303 Alpha virt. eigenvalues -- 0.85836 1.09687 1.19325 1.24154 1.36836 Alpha virt. eigenvalues -- 1.47345 1.59840 1.65839 1.71772 1.78137 Alpha virt. eigenvalues -- 1.91749 1.95718 2.01612 2.11406 2.16537 Alpha virt. eigenvalues -- 2.27773 2.32060 2.50224 3.42890 3.95722 Alpha virt. eigenvalues -- 4.16260 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.51311 -10.48848 -10.38124 -1.36853 -0.99803 1 1 C 1S 0.00002 0.00108 0.99287 -0.00681 -0.12252 2 2S 0.00010 -0.00033 0.05015 0.01067 0.23277 3 2PX 0.00009 -0.00012 0.00036 0.01059 0.06369 4 2PY 0.00000 -0.00010 0.00026 0.00304 0.04779 5 2PZ 0.00002 -0.00001 0.00007 0.00035 0.00499 6 3S 0.00017 0.00489 -0.01689 0.01308 0.19230 7 3PX -0.00008 0.00210 -0.00087 0.00778 0.00894 8 3PY 0.00023 0.00130 -0.00078 0.00126 0.00884 9 3PZ -0.00019 0.00006 -0.00010 -0.00031 -0.00107 10 4XX -0.00002 -0.00027 -0.00921 0.00240 0.00390 11 4YY 0.00002 -0.00023 -0.00919 -0.00005 0.00148 12 4ZZ 0.00004 -0.00013 -0.00918 -0.00048 -0.00229 13 4XY 0.00002 -0.00013 -0.00001 0.00133 0.00504 14 4XZ 0.00000 -0.00002 0.00000 0.00015 0.00035 15 4YZ -0.00002 -0.00001 0.00000 -0.00001 0.00022 16 2 C 1S 0.00003 0.99305 -0.00134 -0.03795 -0.16089 17 2S -0.00004 0.04923 -0.00024 0.07140 0.32297 18 2PX 0.00011 0.00079 0.00014 0.04714 -0.03564 19 2PY -0.00012 -0.00054 0.00017 -0.03248 -0.03699 20 2PZ -0.00007 -0.00006 0.00001 -0.00317 -0.00732 21 3S -0.00189 -0.01711 0.00442 0.01587 0.25967 22 3PX -0.00050 0.00017 -0.00166 0.00426 -0.00508 23 3PY 0.00050 0.00130 -0.00119 0.00348 0.00194 24 3PZ 0.00042 0.00028 -0.00010 0.00148 0.00859 25 4XX 0.00037 -0.00901 -0.00039 0.00781 -0.00252 26 4YY 0.00024 -0.00894 -0.00030 0.00189 -0.00070 27 4ZZ 0.00009 -0.00876 -0.00007 -0.00303 -0.00069 28 4XY -0.00024 0.00008 -0.00020 -0.00951 0.00576 29 4XZ -0.00003 0.00001 -0.00002 -0.00100 -0.00015 30 4YZ 0.00003 -0.00002 -0.00002 0.00033 0.00003 31 3 O 1S 0.99270 -0.00014 -0.00002 -0.21125 0.02697 32 2S 0.02592 -0.00038 -0.00012 0.48174 -0.06757 33 2PX 0.00036 0.00005 0.00011 0.03494 -0.18688 34 2PY 0.00013 -0.00005 0.00002 0.01146 0.07891 35 2PZ 0.00073 0.00000 -0.00001 0.07435 -0.03000 36 3S 0.01239 0.00342 0.00014 0.44350 -0.07816 37 3PX -0.00044 -0.00070 -0.00032 0.01234 -0.10198 38 3PY 0.00021 0.00049 -0.00020 0.01054 0.04350 39 3PZ -0.00003 0.00008 0.00005 0.04021 -0.01694 40 4XX -0.00823 -0.00061 -0.00002 0.01737 0.00029 41 4YY -0.00825 -0.00045 -0.00007 0.01392 -0.00023 42 4ZZ -0.00823 -0.00019 -0.00014 0.00269 -0.00370 43 4XY -0.00001 0.00036 0.00003 0.00428 -0.01020 44 4XZ 0.00002 0.00006 -0.00001 0.00174 -0.00789 45 4YZ -0.00001 -0.00007 -0.00002 -0.01168 0.00611 46 4 H 1S 0.00038 -0.00015 0.00008 0.11532 -0.06958 47 2S -0.00107 0.00010 0.00020 -0.00767 -0.01002 48 5 H 1S 0.00035 -0.00014 -0.00010 0.11586 -0.05154 49 2S -0.00109 0.00021 -0.00002 -0.00824 -0.00567 50 6 H 1S 0.00014 -0.00002 -0.00016 0.01320 0.09404 51 2S 0.00023 0.00282 0.00004 0.00272 0.01240 52 7 H 1S 0.00005 -0.00006 -0.00016 0.01311 0.09118 53 2S 0.00000 0.00270 0.00004 0.00075 0.00437 54 8 H 1S 0.00000 -0.00015 -0.00001 0.00131 0.06379 55 2S -0.00022 0.00006 0.00266 0.00062 0.00307 56 9 H 1S 0.00004 -0.00020 -0.00003 0.00180 0.06137 57 2S -0.00008 0.00008 0.00264 0.00051 0.00420 58 10 H 1S 0.00000 -0.00019 -0.00005 0.00147 0.06207 59 2S 0.00027 0.00010 0.00267 0.00271 0.00812 6 7 8 9 10 O O O O O Eigenvalues -- -0.88167 -0.84884 -0.75909 -0.70414 -0.63664 1 1 C 1S 0.07572 -0.13110 0.03145 -0.01873 -0.01148 2 2S -0.14962 0.25218 -0.06098 0.03650 0.02147 3 2PX 0.00920 -0.06404 0.00744 -0.02615 -0.09845 4 2PY 0.01825 -0.01195 0.09420 -0.10178 -0.07160 5 2PZ -0.00784 -0.00157 0.05131 0.12899 -0.21986 6 3S -0.12557 0.27629 -0.08674 0.05984 0.05696 7 3PX 0.00081 -0.01097 -0.01488 -0.00474 -0.04157 8 3PY 0.01491 -0.00320 0.03788 -0.03027 -0.01513 9 3PZ -0.00070 0.00410 0.01572 0.04068 -0.10849 10 4XX 0.00304 -0.00634 -0.00007 -0.00113 -0.00305 11 4YY 0.00087 0.00032 0.00543 -0.00277 -0.00043 12 4ZZ -0.00195 0.00301 -0.00470 0.00459 0.00603 13 4XY 0.00485 -0.00685 0.00482 -0.00355 -0.00454 14 4XZ -0.00054 -0.00076 0.00339 0.00542 -0.00443 15 4YZ 0.00046 -0.00027 0.00092 -0.00287 0.00568 16 2 C 1S -0.04920 0.05381 -0.07240 0.03239 0.01471 17 2S 0.10382 -0.11221 0.14795 -0.07115 -0.03378 18 2PX 0.10967 -0.14452 -0.09246 0.11936 0.13056 19 2PY 0.08587 -0.01422 0.21756 -0.13847 0.06760 20 2PZ -0.03014 -0.01222 0.15660 0.29384 -0.23291 21 3S 0.09013 -0.11538 0.21138 -0.11046 -0.05835 22 3PX 0.04218 -0.03241 -0.01642 0.04574 0.06285 23 3PY 0.03987 -0.00440 0.06589 -0.05592 0.03937 24 3PZ -0.01062 -0.01473 0.05820 0.14554 -0.10322 25 4XX 0.00216 0.00650 -0.01651 0.01364 0.00704 26 4YY -0.00757 -0.00273 -0.00764 -0.00073 0.00063 27 4ZZ 0.00518 -0.00230 0.01475 -0.00722 -0.00160 28 4XY -0.00430 0.01577 0.01467 -0.01008 -0.00547 29 4XZ -0.00427 0.00034 0.00868 0.00605 0.00676 30 4YZ -0.00005 -0.00002 -0.00108 0.01040 -0.01373 31 3 O 1S 0.00134 0.00414 0.04601 0.01021 0.02898 32 2S -0.00486 -0.00688 -0.10855 -0.02633 -0.06876 33 2PX 0.11159 0.37651 0.29083 -0.10737 -0.03466 34 2PY 0.41579 0.09825 -0.12641 0.27577 0.16675 35 2PZ -0.18218 -0.07988 0.26702 0.25273 0.42368 36 3S -0.00247 -0.02056 -0.18252 -0.02161 -0.11033 37 3PX 0.05927 0.21626 0.18538 -0.07540 -0.02330 38 3PY 0.23129 0.05053 -0.07600 0.18060 0.12293 39 3PZ -0.10059 -0.04503 0.16919 0.17458 0.29834 40 4XX 0.01254 0.01476 -0.00117 -0.00572 -0.01115 41 4YY 0.00223 -0.00274 -0.00126 -0.00556 -0.00044 42 4ZZ -0.01692 -0.00699 0.01473 0.00948 0.01864 43 4XY 0.00755 0.01632 0.00093 0.00452 -0.00017 44 4XZ 0.00175 0.01252 0.01162 -0.00559 0.00982 45 4YZ 0.02191 0.00547 -0.00258 0.01763 0.00408 46 4 H 1S 0.14502 0.18556 0.07063 0.02185 0.01271 47 2S 0.04224 0.06022 0.03265 0.00854 0.00533 48 5 H 1S -0.21332 -0.06490 0.11277 -0.04127 0.06418 49 2S -0.06305 -0.01888 0.05126 -0.02058 0.03634 50 6 H 1S 0.07327 -0.04532 0.06573 -0.19480 0.12379 51 2S 0.01735 -0.01603 0.01865 -0.09417 0.07563 52 7 H 1S 0.04742 -0.05443 0.17894 0.07542 -0.10963 53 2S 0.01169 -0.01152 0.08328 0.04783 -0.06256 54 8 H 1S -0.05078 0.10981 -0.00076 -0.00060 0.02690 55 2S -0.01644 0.03118 -0.00358 -0.00412 0.00959 56 9 H 1S -0.05307 0.09519 -0.06780 -0.01486 0.14073 57 2S -0.00967 0.02239 -0.03056 -0.01736 0.07324 58 10 H 1S -0.06019 0.09636 -0.03373 0.10175 -0.05540 59 2S -0.01975 0.01836 -0.00940 0.06172 -0.02764 11 12 13 14 15 O O O V V Eigenvalues -- -0.60694 -0.58814 -0.56593 -0.21729 -0.13899 1 1 C 1S 0.00350 -0.00045 0.00081 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-- 0.63234 0.63897 0.68981 0.69485 0.72420 1 1 C 1S -0.00647 -0.04162 0.00623 0.01390 -0.03355 2 2S -0.05377 0.00620 -0.04288 -0.01550 -0.09547 3 2PX -0.10808 -0.06897 0.04954 -0.42237 0.07319 4 2PY 0.07204 -0.02517 0.05317 0.69930 -0.21399 5 2PZ 0.08426 -0.07697 -0.75068 -0.04226 -0.26327 6 3S -0.18518 0.27174 0.05181 -0.17531 0.41038 7 3PX 0.03545 -0.27284 -0.05289 0.67787 -0.33806 8 3PY -0.43959 -0.07690 -0.13616 -1.12995 0.52278 9 3PZ -0.01690 0.14328 1.49658 -0.04515 -0.02542 10 4XX -0.00047 -0.01828 0.00689 -0.15567 0.03406 11 4YY 0.02115 0.00122 0.02996 0.01944 -0.03814 12 4ZZ -0.03636 -0.01064 -0.03879 0.13640 -0.03244 13 4XY -0.02669 0.06201 -0.01091 0.10088 -0.01005 14 4XZ 0.01739 -0.00713 -0.06985 0.01828 0.05393 15 4YZ 0.00860 -0.00524 -0.16009 -0.04774 -0.10843 16 2 C 1S -0.02050 -0.04071 0.00245 0.00254 -0.01350 17 2S 0.13588 0.13604 0.09930 0.03250 -0.64251 18 2PX 0.07690 0.02771 -0.01478 -0.01747 0.03283 19 2PY 0.27033 0.44108 0.05904 0.06514 -0.10157 20 2PZ 0.67270 -0.05704 -0.15299 -0.00154 -0.04103 21 3S -0.38014 -0.41490 -0.26163 0.03510 1.45391 22 3PX -0.54844 -0.02391 -0.08947 0.02692 0.41636 23 3PY -0.34252 -0.43643 -0.07105 -0.33521 0.31145 24 3PZ -1.40686 0.13136 -0.06663 0.08423 0.56144 25 4XX 0.02193 0.06397 -0.00372 0.07925 -0.05293 26 4YY -0.01337 -0.01741 -0.00291 -0.08058 0.03590 27 4ZZ -0.03515 -0.09562 0.01750 0.02712 -0.06334 28 4XY 0.01429 0.02999 -0.00872 -0.02157 -0.01414 29 4XZ 0.00988 0.00912 0.10107 0.01510 0.03813 30 4YZ -0.11203 0.03871 0.09745 -0.04037 -0.10646 31 3 O 1S -0.00708 0.00307 -0.00605 0.00479 -0.00781 32 2S 0.00740 -0.32069 0.23622 -0.16601 -0.58427 33 2PX 0.28431 0.04854 0.04035 -0.07949 -0.01845 34 2PY -0.02738 -0.35370 -0.13406 0.12864 0.47996 35 2PZ -0.46413 0.22094 -0.33667 -0.01714 0.07378 36 3S 0.10630 0.50789 -0.37957 0.23859 1.08348 37 3PX -0.31578 -0.07263 -0.05663 0.32280 0.08398 38 3PY 0.15670 0.37348 0.14055 -0.17458 -0.85605 39 3PZ 0.68077 -0.26866 0.50047 0.02320 -0.14030 40 4XX -0.06730 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38 39 40 V V V V V Eigenvalues -- 0.75289 0.79784 0.83303 0.85836 1.09687 1 1 C 1S -0.04887 -0.00158 -0.03243 0.01007 -0.09311 2 2S 0.48618 -1.34109 -0.51639 -0.05405 -1.36259 3 2PX -0.28463 0.35311 0.05169 -0.17034 -0.17911 4 2PY -0.08042 0.12351 -0.03159 0.04824 0.00114 5 2PZ 0.01238 0.01382 0.12303 0.04525 -0.03288 6 3S -1.08079 2.90243 1.64586 -0.84654 3.89623 7 3PX 0.17442 -0.96356 -0.20387 0.03914 0.62711 8 3PY 0.06811 -0.24835 0.39647 -0.81974 0.16046 9 3PZ 0.16358 -0.03281 0.38113 0.03994 -0.12420 10 4XX 0.00729 -0.10552 0.00160 -0.06724 -0.10932 11 4YY -0.02326 -0.09192 -0.12304 0.10138 -0.01652 12 4ZZ 0.04531 0.00753 0.03475 -0.05149 -0.06287 13 4XY 0.04992 -0.05566 0.03010 -0.06875 -0.00430 14 4XZ -0.02128 -0.00270 -0.12159 -0.04769 0.15027 15 4YZ 0.01269 -0.00991 0.08153 0.04476 -0.01048 16 2 C 1S 0.00632 -0.02957 -0.00681 -0.05018 0.00458 17 2S -0.94390 -0.78777 -0.12305 -1.03387 -0.01257 18 2PX 0.00526 0.01501 -0.00449 -0.01869 0.08039 19 2PY -0.22524 -0.01760 0.11424 -0.07653 -0.01542 20 2PZ 0.02580 0.03559 -0.02847 -0.01910 0.00771 21 3S 1.96884 1.45904 0.08337 2.86668 -0.61581 22 3PX -0.03447 -0.19444 0.77098 -0.39101 1.07276 23 3PY 0.49616 0.25786 0.08681 -0.16156 0.18009 24 3PZ -0.24120 -0.00903 -0.61227 -0.25028 0.11412 25 4XX -0.11036 -0.12373 -0.03175 0.02945 0.07175 26 4YY -0.08999 -0.06041 0.08520 -0.15353 -0.07862 27 4ZZ 0.06332 0.01182 -0.04568 -0.00696 0.05896 28 4XY 0.05857 0.00018 -0.04328 -0.06098 -0.05541 29 4XZ 0.00985 -0.00090 0.07287 0.02407 -0.22565 30 4YZ 0.02104 -0.01560 0.13762 0.02824 -0.01215 31 3 O 1S -0.00033 -0.00311 -0.00180 -0.03076 0.04934 32 2S 0.28022 -0.07488 -0.08067 -0.73717 0.83861 33 2PX 0.29755 0.36503 0.06158 -0.49668 -0.33661 34 2PY -0.21075 -0.21388 0.50436 -0.23387 0.02949 35 2PZ -0.05800 0.13497 -0.38808 -0.19007 0.03956 36 3S -0.73762 -0.05353 0.08030 1.60168 -1.99908 37 3PX -0.41927 -0.56032 -0.00619 1.35819 0.77681 38 3PY 0.27137 0.31940 -1.19832 0.30751 -0.12650 39 3PZ 0.08927 -0.21186 0.83774 0.39198 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0.03268 -0.03447 -0.58197 41 42 43 44 45 V V V V V Eigenvalues -- 1.19325 1.24154 1.36836 1.47345 1.59840 1 1 C 1S 0.03362 0.01208 0.09390 0.02738 0.02548 2 2S 0.49011 0.18454 1.09297 -0.04035 0.01323 3 2PX -0.04504 0.10041 -0.01560 -0.20298 -0.08637 4 2PY 0.11055 -0.05988 -0.01300 0.03811 -0.08144 5 2PZ -0.03247 -0.06902 0.00492 0.00982 0.01372 6 3S -1.74153 -0.29045 -4.41132 -0.82727 -0.62955 7 3PX -0.34267 -0.06375 -1.06673 0.06380 -0.09961 8 3PY -0.24255 0.16234 -0.79255 -0.60763 -0.14492 9 3PZ -0.18145 -0.17391 -0.05704 -0.06703 -0.14937 10 4XX 0.20700 -0.08936 -0.10771 0.37994 -0.16228 11 4YY -0.31624 0.18033 0.15411 -0.57131 0.28750 12 4ZZ 0.16279 -0.06840 0.03169 0.20518 -0.12641 13 4XY -0.06539 0.00657 -0.02324 0.04586 0.21228 14 4XZ 0.20053 0.27395 -0.02950 -0.03526 -0.09956 15 4YZ -0.03045 0.08218 0.00517 -0.08506 0.02976 16 2 C 1S -0.04419 0.02556 -0.11906 -0.03862 -0.07584 17 2S -0.54392 0.25049 -1.62802 -0.13922 -0.33637 18 2PX -0.03297 -0.04251 -0.05683 0.16566 0.30528 19 2PY 0.07678 -0.00625 0.04471 -0.01954 -0.10800 20 2PZ 0.00371 -0.03542 0.02288 -0.01390 -0.03139 21 3S 2.00290 -0.87196 5.74612 0.95904 1.89748 22 3PX -0.14204 -0.21875 -0.25829 -0.78971 0.11005 23 3PY -0.29018 0.09737 -1.18144 -0.20571 -0.07442 24 3PZ 0.08135 0.21614 -0.19162 0.05450 0.30117 25 4XX -0.32053 0.15889 0.19713 -0.15253 -0.06474 26 4YY 0.44645 -0.26418 -0.16850 0.02164 -0.25269 27 4ZZ -0.15877 0.10211 -0.07278 0.09539 0.25383 28 4XY 0.01732 0.07539 -0.10885 0.30053 0.39833 29 4XZ -0.32411 -0.41975 -0.02911 0.07567 0.10465 30 4YZ 0.09529 0.05650 -0.00220 -0.00544 -0.01178 31 3 O 1S 0.00829 -0.02747 0.07630 -0.02173 0.01427 32 2S 0.09468 -0.48199 0.76287 0.16831 0.68567 33 2PX -0.03241 0.16612 0.09834 -0.21366 -0.15531 34 2PY -0.01270 0.04327 0.12858 -0.00816 0.22494 35 2PZ -0.00075 -0.07013 0.01098 0.01094 0.06016 36 3S -0.42985 1.24218 -2.73598 -0.01780 -1.53298 37 3PX 0.28982 -0.51421 0.33815 0.37525 0.25925 38 3PY -0.01450 -0.15242 -0.76150 0.17727 -0.56003 39 3PZ 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2S 0.14108 0.19570 0.24402 -0.13758 0.03687 46 47 48 49 50 V V V V V Eigenvalues -- 1.65839 1.71772 1.78137 1.91749 1.95718 1 1 C 1S -0.01609 0.01821 -0.00581 -0.00187 -0.00899 2 2S -0.01224 -0.28155 0.24714 0.16051 0.07241 3 2PX 0.05589 -0.17379 0.12539 0.01362 0.13080 4 2PY 0.04537 -0.13601 0.04609 0.06333 -0.07641 5 2PZ 0.10792 -0.00359 -0.03719 0.03183 0.05128 6 3S 0.42427 -0.03213 -0.12137 -0.33515 0.38340 7 3PX 0.07076 0.08898 -0.02945 -0.38515 0.36678 8 3PY 0.09530 0.32017 -0.15141 0.16851 -0.09679 9 3PZ -0.95983 -0.29317 -0.18907 0.09263 0.10893 10 4XX -0.01361 0.21150 -0.16281 -0.19206 -0.07879 11 4YY -0.06894 0.13813 -0.14001 0.47897 -0.31779 12 4ZZ 0.08790 -0.37763 0.29894 -0.30213 0.34167 13 4XY -0.04938 0.35312 -0.11269 -0.32712 0.37814 14 4XZ -0.82097 -0.23164 -0.14259 -0.04761 0.01702 15 4YZ 0.02069 0.17555 0.22223 -0.09584 -0.41925 16 2 C 1S 0.01369 0.02838 -0.01731 -0.02115 0.04547 17 2S 0.14392 -0.19555 0.28318 0.28425 0.31080 18 2PX -0.09015 0.13846 -0.03010 0.03834 -0.02908 19 2PY -0.00858 0.13632 -0.09492 -0.07737 0.04423 20 2PZ -0.03209 0.01983 -0.00177 0.00306 0.04051 21 3S -0.49403 -0.32750 -0.08680 -0.03839 -1.35285 22 3PX 0.15687 -0.38131 0.03543 -0.08751 -0.27878 23 3PY 0.02941 -0.38018 0.42133 -0.27117 0.65133 24 3PZ 1.57460 0.12830 -0.28543 -0.00633 0.15576 25 4XX -0.04984 0.23360 -0.20952 -0.51960 0.17165 26 4YY -0.01526 0.20405 -0.29946 0.37119 -0.38341 27 4ZZ 0.08378 -0.45115 0.47570 0.09437 0.20188 28 4XY -0.16972 0.39340 0.02276 0.03905 0.07820 29 4XZ -0.09256 -0.32055 -0.58092 0.11286 0.17001 30 4YZ 0.27745 0.19752 0.06813 -0.03569 -0.06407 31 3 O 1S 0.01252 -0.02850 -0.02709 -0.04147 -0.04354 32 2S 0.01172 -0.30951 -0.17812 -0.25951 -0.64133 33 2PX 0.02525 0.00400 -0.02544 -0.09571 0.07610 34 2PY -0.05026 -0.02982 0.08463 0.01104 -0.00407 35 2PZ 0.11717 -0.05417 -0.11817 0.01267 -0.00039 36 3S -0.09431 0.87492 0.67895 0.88213 1.85714 37 3PX -0.12973 0.10307 0.00320 0.48918 -0.34270 38 3PY 0.18530 0.13556 -0.30802 0.09600 0.04455 39 3PZ -0.47305 0.24843 0.48287 0.13310 0.25690 40 4XX 0.04984 0.01212 -0.12293 -0.04406 0.18447 41 4YY 0.03139 0.01758 -0.05553 0.26021 -0.13606 42 4ZZ -0.02261 -0.25232 0.01376 -0.46065 -0.34826 43 4XY -0.15869 0.10720 0.22764 0.49083 0.08148 44 4XZ 0.36764 -0.23930 -0.53007 0.16533 0.12250 45 4YZ -0.01693 -0.17493 -0.08461 -0.32843 -0.63780 46 4 H 1S 0.08530 -0.30495 -0.09257 -0.64258 -0.34133 47 2S -0.01130 -0.00459 -0.03184 -0.10059 0.02089 48 5 H 1S 0.19036 -0.25919 -0.38271 -0.35370 -0.58300 49 2S 0.04188 -0.06842 -0.09864 -0.00562 -0.07491 50 6 H 1S 0.49960 0.33284 -0.28740 -0.11059 0.12338 51 2S 0.48327 0.08060 -0.09635 0.15180 0.06100 52 7 H 1S -0.44736 0.19316 -0.15012 -0.11350 -0.00612 53 2S -0.45242 0.02626 0.12244 0.13346 0.01924 54 8 H 1S -0.08914 0.05507 0.06214 -0.30281 0.41168 55 2S 0.01337 -0.11317 0.02030 -0.04457 -0.10970 56 9 H 1S -0.19840 0.06823 -0.31718 0.19137 0.04022 57 2S -0.32393 -0.08864 0.03985 0.06306 0.04488 58 10 H 1S 0.05792 0.31221 0.07166 -0.02215 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0.53086 -0.03658 -0.06326 59 2S 0.03114 -0.01129 -0.06247 0.02919 0.00703 56 57 58 59 V V V V Eigenvalues -- 2.50224 3.42890 3.95722 4.16260 1 1 C 1S 0.03988 -0.02151 -0.34842 -0.35549 2 2S -0.03010 0.16039 2.03523 2.00280 3 2PX -0.14632 0.09640 0.01697 -0.10971 4 2PY -0.14723 0.01991 0.02557 -0.08342 5 2PZ -0.01144 0.00891 0.00113 -0.00603 6 3S -0.49585 0.24502 1.32997 2.52294 7 3PX -0.38266 0.02935 -0.17765 0.23522 8 3PY -0.19100 0.10699 -0.11340 0.16151 9 3PZ -0.05259 -0.04275 0.00241 0.00343 10 4XX -0.27848 -0.05605 -1.25710 -1.49522 11 4YY 0.07530 -0.07357 -1.29115 -1.42185 12 4ZZ 0.27070 -0.05240 -1.36107 -1.30929 13 4XY -0.46501 0.08776 0.07464 -0.15827 14 4XZ -0.04444 0.01027 0.00633 -0.01502 15 4YZ -0.01393 -0.01777 0.00981 -0.01265 16 2 C 1S 0.04262 -0.07733 -0.34631 0.34716 17 2S 0.10342 0.80777 1.91447 -1.94762 18 2PX -0.49386 -0.04575 -0.05334 -0.07409 19 2PY 0.10230 0.02775 -0.01241 -0.10739 20 2PZ 0.01909 -0.01035 0.00569 -0.01458 21 3S -0.92557 -0.93725 1.67363 -2.51401 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54 8 H 1S 0.00002 0.00004 0.00000 0.00000 0.00000 55 2S 0.00084 0.00109 0.00006 0.00000 -0.00003 56 9 H 1S -0.00011 -0.00021 0.00004 -0.00001 0.00000 57 2S -0.00030 -0.00093 0.00044 0.00074 -0.00002 58 10 H 1S -0.00014 -0.00015 0.00000 -0.00004 0.00000 59 2S -0.00165 -0.00044 0.00002 0.00023 -0.00002 41 42 43 44 45 41 4YY 0.00087 42 4ZZ -0.00002 0.00224 43 4XY 0.00000 0.00000 0.00103 44 4XZ 0.00000 0.00000 0.00000 0.00112 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00213 46 4 H 1S 0.00026 -0.00043 0.00343 0.00027 0.00010 47 2S -0.00059 -0.00018 0.00020 0.00002 0.00001 48 5 H 1S 0.00120 0.00459 0.00003 0.00003 0.00502 49 2S 0.00013 0.00221 0.00000 0.00000 0.00026 50 6 H 1S 0.00007 0.00001 0.00007 0.00003 0.00004 51 2S 0.00036 0.00019 0.00010 0.00008 0.00012 52 7 H 1S 0.00002 -0.00001 0.00003 0.00003 0.00003 53 2S 0.00010 -0.00013 0.00002 0.00007 0.00005 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 58 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00004 0.00003 0.00000 -0.00001 0.00000 46 47 48 49 50 46 4 H 1S 0.17145 47 2S 0.03195 0.02008 48 5 H 1S -0.00137 -0.00382 0.17143 49 2S -0.00364 -0.00153 0.03275 0.02320 50 6 H 1S -0.00001 -0.00010 0.00000 0.00039 0.21161 51 2S -0.00023 -0.00055 0.00032 0.00206 0.07752 52 7 H 1S -0.00001 -0.00010 0.00000 -0.00014 -0.00051 53 2S -0.00009 -0.00042 -0.00011 -0.00089 -0.00671 54 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 55 2S 0.00000 -0.00010 0.00000 -0.00017 -0.00032 56 9 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00001 57 2S 0.00000 0.00001 -0.00002 -0.00018 -0.00053 58 10 H 1S 0.00000 0.00000 0.00000 0.00060 0.00000 59 2S 0.00000 -0.00001 0.00033 0.00277 0.00029 51 52 53 54 55 51 2S 0.07645 52 7 H 1S -0.00624 0.21281 53 2S -0.01553 0.08344 0.08898 54 8 H 1S -0.00030 0.00000 -0.00017 0.20435 55 2S -0.00093 -0.00016 -0.00010 0.08004 0.07882 56 9 H 1S -0.00075 0.00000 0.00034 -0.00030 -0.00391 57 2S -0.00300 0.00030 0.00291 -0.00415 -0.00834 58 10 H 1S 0.00034 -0.00001 -0.00074 -0.00030 -0.00382 59 2S 0.00282 -0.00051 -0.00313 -0.00488 -0.00984 56 57 58 59 56 9 H 1S 0.20693 57 2S 0.08446 0.08961 58 10 H 1S -0.00043 -0.00542 0.20874 59 2S -0.00569 -0.01327 0.09120 0.10214 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.67498 3 2PX 0.69073 4 2PY 0.71643 5 2PZ 0.74944 6 3S 0.66898 7 3PX 0.27375 8 3PY 0.32919 9 3PZ 0.37386 10 4XX -0.00111 11 4YY -0.00108 12 4ZZ 0.00700 13 4XY 0.00995 14 4XZ 0.00152 15 4YZ 0.01077 16 2 C 1S 1.99218 17 2S 0.71854 18 2PX 0.52615 19 2PY 0.64863 20 2PZ 0.80409 21 3S 0.61719 22 3PX 0.16819 23 3PY 0.23822 24 3PZ 0.36190 25 4XX -0.00456 26 4YY -0.00316 27 4ZZ 0.01078 28 4XY 0.01450 29 4XZ 0.00509 30 4YZ 0.01395 31 3 O 1S 1.99210 32 2S 0.90989 33 2PX 0.91176 34 2PY 0.95005 35 2PZ 1.11422 36 3S 0.87794 37 3PX 0.53065 38 3PY 0.55634 39 3PZ 0.68494 40 4XX 0.02864 41 4YY 0.02080 42 4ZZ -0.00014 43 4XY 0.00692 44 4XZ 0.00304 45 4YZ 0.00876 46 4 H 1S 0.43186 47 2S 0.05710 48 5 H 1S 0.43216 49 2S 0.06180 50 6 H 1S 0.52198 51 2S 0.21822 52 7 H 1S 0.52399 53 2S 0.23027 54 8 H 1S 0.50807 55 2S 0.24557 56 9 H 1S 0.51571 57 2S 0.25452 58 10 H 1S 0.51869 59 2S 0.27625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096916 0.360686 -0.033823 0.002579 0.001101 -0.026991 2 C 0.360686 4.995670 0.107163 -0.006679 -0.008703 0.377204 3 O -0.033823 0.107163 8.076311 0.249575 0.246827 -0.023609 4 H 0.002579 -0.006679 0.249575 0.255423 -0.010354 -0.000881 5 H 0.001101 -0.008703 0.246827 -0.010354 0.260136 0.002773 6 H -0.026991 0.377204 -0.023609 -0.000881 0.002773 0.443092 7 H -0.033102 0.376922 -0.026210 -0.000617 -0.001143 -0.028989 8 H 0.371731 -0.025697 0.002162 -0.000106 -0.000179 -0.001558 9 H 0.378704 -0.031192 -0.000311 0.000017 -0.000203 -0.004290 10 H 0.378410 -0.033679 -0.002167 -0.000008 0.003704 0.003454 7 8 9 10 1 C -0.033102 0.371731 0.378704 0.378410 2 C 0.376922 -0.025697 -0.031192 -0.033679 3 O -0.026210 0.002162 -0.000311 -0.002167 4 H -0.000617 -0.000106 0.000017 -0.000008 5 H -0.001143 -0.000179 -0.000203 0.003704 6 H -0.028989 -0.001558 -0.004290 0.003454 7 H 0.468675 -0.000425 0.003545 -0.004397 8 H -0.000425 0.443245 -0.016696 -0.018841 9 H 0.003545 -0.016696 0.465463 -0.024808 10 H -0.004397 -0.018841 -0.024808 0.493268 Mulliken charges: 1 1 C -0.496212 2 C -0.111695 3 O -0.595919 4 H 0.511050 5 H 0.506041 6 H 0.259794 7 H 0.245742 8 H 0.246365 9 H 0.229772 10 H 0.205064 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184988 2 C 0.393841 3 O 0.421171 Electronic spatial extent (au): = 199.8550 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2123 Y= 0.1651 Z= 1.2564 Tot= 3.4533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6954 YY= -14.5566 ZZ= -17.0737 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0798 YY= -1.7813 ZZ= -4.2985 XY= -0.6431 XZ= 1.6390 YZ= -1.5780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8637 YYY= -1.9992 ZZZ= 0.7265 XYY= 4.4922 XXY= -0.1176 XXZ= 1.7753 XZZ= 2.6205 YZZ= -0.4804 YYZ= 1.5343 XYZ= -2.1135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5960 YYYY= -48.2197 ZZZZ= -28.0291 XXXY= -2.5057 XXXZ= 2.0189 YYYX= -4.9622 YYYZ= -3.0189 ZZZX= 1.6203 ZZZY= -0.7167 XXYY= -29.2998 XXZZ= -29.7023 YYZZ= -10.0416 XXYZ= -2.5848 YYXZ= 1.8762 ZZXY= 0.0026 N-N= 8.754560161413D+01 E-N=-5.303090836982D+02 KE= 1.538467581291D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.513107 29.024989 2 O -10.488483 15.887690 3 O -10.381238 15.880684 4 O -1.368532 2.597827 5 O -0.998028 1.517978 6 O -0.881674 1.700820 7 O -0.848843 1.707966 8 O -0.759093 1.683321 9 O -0.704136 1.476960 10 O -0.636637 1.766522 11 O -0.606936 1.402805 12 O -0.588145 1.121647 13 O -0.565933 1.154170 14 V -0.217293 1.526136 15 V -0.138993 1.931733 16 V -0.124187 1.362059 17 V -0.074301 1.017391 18 V -0.050548 0.958970 19 V -0.031246 1.278701 20 V -0.012089 0.899743 21 V 0.009299 0.932704 22 V 0.032169 1.402830 23 V 0.286834 1.696679 24 V 0.318432 1.873223 25 V 0.336262 1.663022 26 V 0.345037 1.756888 27 V 0.449391 2.667529 28 V 0.456982 2.134888 29 V 0.527533 2.707855 30 V 0.595602 2.627237 31 V 0.632342 2.897324 32 V 0.638967 2.719110 33 V 0.689810 2.613176 34 V 0.694845 2.532161 35 V 0.724197 2.586805 36 V 0.752888 2.735727 37 V 0.797845 2.609226 38 V 0.833026 2.741250 39 V 0.858355 2.633217 40 V 1.096869 2.506497 41 V 1.193249 2.580571 42 V 1.241543 2.677215 43 V 1.368360 2.616002 44 V 1.473449 3.061968 45 V 1.598398 3.399005 46 V 1.658389 3.097988 47 V 1.717720 3.295178 48 V 1.781373 3.345746 49 V 1.917490 3.501485 50 V 1.957176 3.516132 51 V 2.016124 3.614541 52 V 2.114062 3.696347 53 V 2.165373 3.751586 54 V 2.277725 4.001491 55 V 2.320600 4.186794 56 V 2.502236 4.331167 57 V 3.428903 10.327095 58 V 3.957220 10.263965 59 V 4.162599 10.269520 Total kinetic energy from orbitals= 1.538467581291D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379826/Gau-15404.EIn" output file "/scratch/webmo-13362/379826/Gau-15404.EOu" message file "/scratch/webmo-13362/379826/Gau-15404.EMs" fchk file "/scratch/webmo-13362/379826/Gau-15404.EFC" mat. el file "/scratch/webmo-13362/379826/Gau-15404.EUF" Writing Wrt12E file "/scratch/webmo-13362/379826/Gau-15404.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 1770 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: C2H7O(+1) protonated ethanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.38120 2 C 1 s Val( 2s) 1.13189 -0.40329 3 C 1 s Ryd( 3s) 0.00060 1.02564 4 C 1 s Ryd( 4s) 0.00002 4.05361 5 C 1 px Val( 2p) 1.12571 -0.27631 6 C 1 px Ryd( 3p) 0.00212 0.39124 7 C 1 py Val( 2p) 1.20331 -0.28023 8 C 1 py Ryd( 3p) 0.00152 0.41507 9 C 1 pz Val( 2p) 1.28279 -0.28644 10 C 1 pz Ryd( 3p) 0.00258 0.46588 11 C 1 dxy Ryd( 3d) 0.00125 2.01661 12 C 1 dxz Ryd( 3d) 0.00008 1.59885 13 C 1 dyz Ryd( 3d) 0.00145 1.96105 14 C 1 dx2y2 Ryd( 3d) 0.00021 1.67080 15 C 1 dz2 Ryd( 3d) 0.00121 1.90025 16 C 2 s Cor( 1s) 1.99999 -10.48844 17 C 2 s Val( 2s) 1.11194 -0.46052 18 C 2 s Ryd( 3s) 0.00089 1.00435 19 C 2 s Ryd( 4s) 0.00005 3.99151 20 C 2 px Val( 2p) 0.73000 -0.29906 21 C 2 px Ryd( 3p) 0.00100 0.34936 22 C 2 py Val( 2p) 0.96266 -0.31314 23 C 2 py Ryd( 3p) 0.00073 0.35799 24 C 2 pz Val( 2p) 1.27181 -0.32813 25 C 2 pz Ryd( 3p) 0.00191 0.51029 26 C 2 dxy Ryd( 3d) 0.00147 1.99438 27 C 2 dxz Ryd( 3d) 0.00052 1.59005 28 C 2 dyz Ryd( 3d) 0.00177 1.90506 29 C 2 dx2y2 Ryd( 3d) 0.00062 1.69822 30 C 2 dz2 Ryd( 3d) 0.00131 1.86794 31 O 3 s Cor( 1s) 2.00000 -19.51302 32 O 3 s Val( 2s) 1.66399 -1.09792 33 O 3 s Ryd( 3s) 0.00130 1.27693 34 O 3 s Ryd( 4s) 0.00001 3.35978 35 O 3 px Val( 2p) 1.55116 -0.63451 36 O 3 px Ryd( 3p) 0.00109 0.88890 37 O 3 py Val( 2p) 1.61669 -0.63948 38 O 3 py Ryd( 3p) 0.00078 0.85440 39 O 3 pz Val( 2p) 1.85889 -0.64859 40 O 3 pz Ryd( 3p) 0.00100 0.73139 41 O 3 dxy Ryd( 3d) 0.00123 1.99577 42 O 3 dxz Ryd( 3d) 0.00103 1.50340 43 O 3 dyz Ryd( 3d) 0.00240 1.85833 44 O 3 dx2y2 Ryd( 3d) 0.00055 1.69586 45 O 3 dz2 Ryd( 3d) 0.00193 1.69955 46 H 4 s Val( 1s) 0.41934 -0.09504 47 H 4 s Ryd( 2s) 0.00073 0.35408 48 H 5 s Val( 1s) 0.42279 -0.09923 49 H 5 s Ryd( 2s) 0.00107 0.37270 50 H 6 s Val( 1s) 0.72453 -0.09429 51 H 6 s Ryd( 2s) 0.00095 0.39947 52 H 7 s Val( 1s) 0.73691 -0.10398 53 H 7 s Ryd( 2s) 0.00089 0.39602 54 H 8 s Val( 1s) 0.69382 -0.06442 55 H 8 s Ryd( 2s) 0.00030 0.48212 56 H 9 s Val( 1s) 0.71889 -0.06152 57 H 9 s Ryd( 2s) 0.00072 0.47504 58 H 10 s Val( 1s) 0.73500 -0.08079 59 H 10 s Ryd( 2s) 0.00062 0.47690 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.75475 1.99999 4.74370 0.01105 6.75475 C 2 -0.08667 1.99999 4.07640 0.01027 6.08667 O 3 -0.70202 2.00000 6.69072 0.01131 8.70202 H 4 0.57994 0.00000 0.41934 0.00073 0.42006 H 5 0.57614 0.00000 0.42279 0.00107 0.42386 H 6 0.27452 0.00000 0.72453 0.00095 0.72548 H 7 0.26220 0.00000 0.73691 0.00089 0.73780 H 8 0.30588 0.00000 0.69382 0.00030 0.69412 H 9 0.28039 0.00000 0.71889 0.00072 0.71961 H 10 0.26438 0.00000 0.73500 0.00062 0.73562 ==================================================================== * Total * 1.00000 5.99999 19.96211 0.03790 26.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 19.96211 ( 99.8106% of 20) Natural Minimal Basis 25.96210 ( 99.8542% of 26) Natural Rydberg Basis 0.03790 ( 0.1458% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.61)3p( 0.01) C 2 [core]2s( 1.11)2p( 2.96)3d( 0.01) O 3 [core]2s( 1.66)2p( 5.03)3d( 0.01) H 4 1s( 0.42) H 5 1s( 0.42) H 6 1s( 0.72) H 7 1s( 0.74) H 8 1s( 0.69) H 9 1s( 0.72) H 10 1s( 0.74) 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 25.88212 0.11788 3 9 0 1 0 0 2 2 1.59 24.13052 1.86948 3 7 0 3 1 3 3 2 1.58 24.13052 1.86948 3 7 0 3 1 3 4 2 1.57 25.01853 0.98147 3 7 0 3 0 2 5 2 1.56 25.01853 0.98147 3 7 0 3 0 2 6 2 1.53 24.60050 1.39950 3 6 0 4 0 3 7 2 1.41 24.60050 1.39950 3 6 0 4 0 3 8 2 1.90 25.88212 0.11788 3 9 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 19.88214 ( 99.411% of 20) ================== ============================= Total Lewis 25.88212 ( 99.547% of 26) ----------------------------------------------------- Valence non-Lewis 0.10095 ( 0.388% of 26) Rydberg non-Lewis 0.01693 ( 0.065% of 26) ================== ============================= Total non-Lewis 0.11788 ( 0.453% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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. (1.99999) CR ( 1) C 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. (2.00000) CR ( 1) O 3 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 4. (1.99388) LP ( 1) O 3 s( 18.83%)p 4.31( 81.09%)d 0.00( 0.08%) 0.0000 0.4340 -0.0005 -0.0005 -0.0392 0.0036 -0.3687 0.0025 -0.8205 0.0099 -0.0021 -0.0076 -0.0150 0.0018 -0.0222 5. (1.99409) BD ( 1) C 1- C 2 ( 47.78%) 0.6913* C 1 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.08%) 0.0000 0.5139 -0.0206 0.0011 0.7041 0.0202 0.4859 0.0186 0.0451 0.0012 0.0219 0.0028 0.0017 0.0089 -0.0147 ( 52.22%) 0.7226* C 2 s( 33.23%)p 2.01( 66.71%)d 0.00( 0.06%) 0.0000 0.5763 -0.0108 -0.0043 -0.6309 -0.0083 -0.5171 0.0019 -0.0405 -0.0012 0.0217 0.0016 0.0008 -0.0015 -0.0110 6. (1.95764) BD ( 1) C 1- H 8 ( 64.67%) 0.8042* C 1 s( 23.63%)p 3.23( 76.29%)d 0.00( 0.08%) 0.0000 0.4860 0.0045 -0.0005 -0.7079 -0.0024 0.5094 -0.0201 0.0436 -0.0021 -0.0240 -0.0028 0.0026 -0.0005 -0.0156 ( 35.33%) 0.5944* H 8 s(100.00%) 1.0000 -0.0002 7. (1.98561) BD ( 1) C 1- H 9 ( 63.98%) 0.7999* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0000 0.5023 0.0054 -0.0002 -0.0158 -0.0173 -0.4374 -0.0047 -0.7448 0.0110 -0.0008 -0.0029 0.0204 -0.0034 0.0190 ( 36.02%) 0.6001* H 9 s(100.00%) 1.0000 0.0010 8. (1.98493) BD ( 1) C 1- H 10 ( 63.17%) 0.7948* C 1 s( 24.72%)p 3.04( 75.19%)d 0.00( 0.09%) 0.0000 0.4972 0.0059 -0.0003 -0.0192 -0.0216 -0.5576 -0.0038 0.6633 -0.0113 -0.0011 0.0026 -0.0250 -0.0070 0.0132 ( 36.83%) 0.6069* H 10 s(100.00%) 1.0000 0.0007 9. (1.99520) BD ( 1) C 2- O 3 ( 23.21%) 0.4818* C 2 s( 10.65%)p 8.37( 89.09%)d 0.02( 0.26%) 0.0000 0.3249 -0.0301 0.0039 0.7578 0.0256 -0.5587 -0.0139 -0.0600 -0.0112 -0.0407 -0.0025 0.0016 0.0163 -0.0259 ( 76.79%) 0.8763* O 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0000 0.5604 0.0127 0.0017 -0.6563 0.0112 0.4930 -0.0057 0.1065 -0.0024 -0.0120 -0.0152 0.0073 -0.0017 -0.0088 10. (1.98551) BD ( 1) C 2- H 6 ( 63.85%) 0.7991* C 2 s( 27.95%)p 2.57( 71.95%)d 0.00( 0.10%) 0.0000 0.5286 0.0074 0.0012 0.1027 -0.0037 0.5157 0.0018 -0.6654 0.0153 0.0077 -0.0081 -0.0253 -0.0075 0.0149 ( 36.15%) 0.6012* H 6 s(100.00%) 1.0000 0.0025 11. (1.99143) BD ( 1) C 2- H 7 ( 63.39%) 0.7962* C 2 s( 28.29%)p 2.53( 71.61%)d 0.00( 0.10%) 0.0000 0.5317 0.0111 0.0014 0.1192 -0.0051 0.3889 0.0102 0.7418 -0.0129 0.0056 0.0088 0.0212 -0.0041 0.0216 ( 36.61%) 0.6051* H 7 s(100.00%) 1.0000 0.0025 12. (1.99680) BD ( 1) O 3- H 4 ( 79.16%) 0.8897* O 3 s( 24.78%)p 3.03( 75.09%)d 0.01( 0.14%) 0.0000 0.4977 -0.0081 -0.0005 0.7521 0.0139 0.4286 0.0011 0.0348 -0.0090 0.0246 0.0166 0.0055 0.0121 -0.0175 ( 20.84%) 0.4565* H 4 s(100.00%) 1.0000 -0.0032 13. (1.99706) BD ( 1) O 3- H 5 ( 79.08%) 0.8893* O 3 s( 24.90%)p 3.01( 74.96%)d 0.01( 0.14%) 0.0000 0.4990 -0.0081 -0.0005 0.0206 0.0025 -0.6600 -0.0171 0.5597 0.0009 -0.0027 0.0040 -0.0331 -0.0068 0.0144 ( 20.92%) 0.4574* H 5 s(100.00%) 1.0000 -0.0049 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00335) BD*( 1) C 1- C 2 ( 52.22%) 0.7226* C 1 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.08%) 0.0000 -0.5139 0.0206 -0.0011 -0.7041 -0.0202 -0.4859 -0.0186 -0.0451 -0.0012 -0.0219 -0.0028 -0.0017 -0.0089 0.0147 ( 47.78%) -0.6913* C 2 s( 33.23%)p 2.01( 66.71%)d 0.00( 0.06%) 0.0000 -0.5763 0.0108 0.0043 0.6309 0.0083 0.5171 -0.0019 0.0405 0.0012 -0.0217 -0.0016 -0.0008 0.0015 0.0110 15. (0.00342) BD*( 1) C 1- H 8 ( 35.33%) 0.5944* C 1 s( 23.63%)p 3.23( 76.29%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0045 0.0005 0.7079 0.0024 -0.5094 0.0201 -0.0436 0.0021 0.0240 0.0028 -0.0026 0.0005 0.0156 ( 64.67%) -0.8042* H 8 s(100.00%) -1.0000 0.0002 16. (0.00586) BD*( 1) C 1- H 9 ( 36.02%) 0.6001* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0000 -0.5023 -0.0054 0.0002 0.0158 0.0173 0.4374 0.0047 0.7448 -0.0110 0.0008 0.0029 -0.0204 0.0034 -0.0190 ( 63.98%) -0.7999* H 9 s(100.00%) -1.0000 -0.0010 17. (0.00617) BD*( 1) C 1- H 10 ( 36.83%) 0.6069* C 1 s( 24.72%)p 3.04( 75.19%)d 0.00( 0.09%) 0.0000 -0.4972 -0.0059 0.0003 0.0192 0.0216 0.5576 0.0038 -0.6633 0.0113 0.0011 -0.0026 0.0250 0.0070 -0.0132 ( 63.17%) -0.7948* H 10 s(100.00%) -1.0000 -0.0007 18. (0.04889) BD*( 1) C 2- O 3 ( 76.79%) 0.8763* C 2 s( 10.65%)p 8.37( 89.09%)d 0.02( 0.26%) 0.0000 0.3249 -0.0301 0.0039 0.7578 0.0256 -0.5587 -0.0139 -0.0600 -0.0112 -0.0407 -0.0025 0.0016 0.0163 -0.0259 ( 23.21%) -0.4818* O 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0000 0.5604 0.0127 0.0017 -0.6563 0.0112 0.4930 -0.0057 0.1065 -0.0024 -0.0120 -0.0152 0.0073 -0.0017 -0.0088 19. (0.01067) BD*( 1) C 2- H 6 ( 36.15%) 0.6012* C 2 s( 27.95%)p 2.57( 71.95%)d 0.00( 0.10%) 0.0000 -0.5286 -0.0074 -0.0012 -0.1027 0.0037 -0.5157 -0.0018 0.6654 -0.0153 -0.0077 0.0081 0.0253 0.0075 -0.0149 ( 63.85%) -0.7991* H 6 s(100.00%) -1.0000 -0.0025 20. (0.01230) BD*( 1) C 2- H 7 ( 36.61%) 0.6051* C 2 s( 28.29%)p 2.53( 71.61%)d 0.00( 0.10%) 0.0000 -0.5317 -0.0111 -0.0014 -0.1192 0.0051 -0.3889 -0.0102 -0.7418 0.0129 -0.0056 -0.0088 -0.0212 0.0041 -0.0216 ( 63.39%) -0.7962* H 7 s(100.00%) -1.0000 -0.0025 21. (0.00405) BD*( 1) O 3- H 4 ( 20.84%) 0.4565* O 3 s( 24.78%)p 3.03( 75.09%)d 0.01( 0.14%) 0.0000 -0.4977 0.0081 0.0005 -0.7521 -0.0139 -0.4286 -0.0011 -0.0348 0.0090 -0.0246 -0.0166 -0.0055 -0.0121 0.0175 ( 79.16%) -0.8897* H 4 s(100.00%) -1.0000 0.0032 22. (0.00624) BD*( 1) O 3- H 5 ( 20.92%) 0.4574* O 3 s( 24.90%)p 3.01( 74.96%)d 0.01( 0.14%) 0.0000 -0.4990 0.0081 0.0005 -0.0206 -0.0025 0.6600 0.0171 -0.5597 -0.0009 0.0027 -0.0040 0.0331 0.0068 -0.0144 ( 79.08%) -0.8893* H 5 s(100.00%) -1.0000 0.0049 23. (0.00253) RY ( 1) C 1 s( 0.09%)p99.99( 93.08%)d75.96( 6.83%) 0.0000 -0.0004 0.0298 0.0034 0.0002 -0.0907 0.0014 -0.0248 0.0223 0.9599 -0.0055 0.1105 0.2331 0.0169 0.0381 24. (0.00140) RY ( 2) C 1 s( 5.22%)p17.21( 89.76%)d 0.96( 5.03%) 0.0000 -0.0042 0.2272 0.0227 -0.0039 -0.7252 0.0260 0.6068 -0.0022 -0.0518 0.1403 -0.0112 -0.0273 -0.1520 0.0813 25. (0.00022) RY ( 3) C 1 s( 13.05%)p 6.10( 79.64%)d 0.56( 7.32%) 0.0000 0.0101 0.1983 0.3017 -0.0308 0.5961 -0.0231 0.6604 0.0007 0.0580 0.1426 0.0532 0.0294 0.1426 -0.1697 26. (0.00006) RY ( 4) C 1 s( 24.54%)p 0.30( 7.41%)d 2.77( 68.04%) 27. (0.00002) RY ( 5) C 1 s( 17.21%)p 0.61( 10.53%)d 4.20( 72.26%) 28. (0.00001) RY ( 6) C 1 s( 0.09%)p58.82( 5.57%)d99.99( 94.33%) 29. (0.00000) RY ( 7) C 1 s( 45.78%)p 0.10( 4.54%)d 1.09( 49.68%) 30. (0.00000) RY ( 8) C 1 s( 54.86%)p 0.11( 5.87%)d 0.72( 39.27%) 31. (0.00000) RY ( 9) C 1 s( 29.40%)p 0.11( 3.27%)d 2.29( 67.32%) 32. (0.00000) RY (10) C 1 s( 9.72%)p 0.07( 0.69%)d 9.21( 89.59%) 33. (0.00199) RY ( 1) C 2 s( 0.21%)p99.99( 78.86%)d99.99( 20.94%) 0.0000 0.0005 0.0411 0.0195 0.0235 -0.3254 -0.0233 0.0373 0.0279 0.8243 0.1454 -0.1388 -0.3739 -0.1634 0.0497 34. (0.00118) RY ( 2) C 2 s( 17.87%)p 0.86( 15.40%)d 3.73( 66.72%) 0.0000 -0.0022 0.4207 -0.0417 0.0339 -0.2140 -0.0358 -0.2503 -0.0140 -0.2073 0.3863 0.0602 0.1920 -0.6260 0.2926 35. (0.00061) RY ( 3) C 2 s( 2.13%)p32.25( 68.82%)d13.61( 29.04%) 0.0000 0.0065 0.1221 -0.0799 -0.0217 -0.3501 0.0161 -0.7511 0.0074 -0.0251 -0.4990 -0.0177 -0.0739 0.1090 -0.1543 36. (0.00044) RY ( 4) C 2 s( 1.50%)p42.94( 64.35%)d22.79( 34.15%) 0.0000 -0.0007 -0.0681 0.1018 0.0108 -0.7102 -0.0067 0.3719 -0.0228 0.0131 -0.1684 0.0923 0.5305 0.1372 0.0661 37. (0.00037) RY ( 5) C 2 s( 2.17%)p 1.79( 3.89%)d43.37( 93.95%) 0.0000 0.0030 0.1270 0.0744 -0.0128 0.1780 0.0001 0.0497 0.0010 0.0673 -0.2400 -0.8727 0.3135 -0.1450 0.0304 38. (0.00011) RY ( 6) C 2 s( 32.99%)p 0.26( 8.49%)d 1.77( 58.52%) 0.0000 0.0019 0.4848 -0.3080 0.0218 -0.2122 -0.0052 0.1060 0.0024 -0.1676 0.4067 -0.2511 -0.1282 0.4441 -0.3784 39. (0.00000) RY ( 7) C 2 s( 44.63%)p 0.40( 17.97%)d 0.84( 37.41%) 40. (0.00000) RY ( 8) C 2 s( 39.16%)p 0.64( 24.88%)d 0.92( 35.96%) 41. (0.00000) RY ( 9) C 2 s( 34.57%)p 0.37( 12.91%)d 1.52( 52.52%) 42. (0.00000) RY (10) C 2 s( 24.66%)p 0.21( 5.08%)d 2.85( 70.26%) 43. (0.00154) RY ( 1) O 3 s( 42.73%)p 1.10( 47.08%)d 0.24( 10.19%) 0.0000 -0.0014 0.6530 -0.0298 0.0165 0.5016 -0.0094 0.0046 0.0044 0.4678 -0.0022 -0.1541 0.2034 -0.1532 0.1153 44. (0.00071) RY ( 2) O 3 s( 16.91%)p 4.29( 72.59%)d 0.62( 10.50%) 0.0000 -0.0129 0.4082 -0.0481 -0.0032 0.2778 -0.0016 -0.4474 -0.0120 -0.6697 0.0175 0.2200 -0.2258 0.0723 -0.0088 45. (0.00041) RY ( 3) O 3 s( 1.72%)p17.96( 30.92%)d39.14( 67.36%) 0.0000 0.0001 0.1305 -0.0130 -0.0031 -0.2811 -0.0084 -0.4407 0.0041 0.1893 0.2841 -0.2557 0.2017 0.6968 -0.0370 46. (0.00002) RY ( 4) O 3 s( 34.88%)p 0.92( 32.02%)d 0.95( 33.10%) 47. (0.00001) RY ( 5) O 3 s( 4.72%)p 2.99( 14.11%)d17.18( 81.16%) 48. (0.00000) RY ( 6) O 3 s( 2.48%)p10.47( 25.93%)d28.92( 71.60%) 49. (0.00000) RY ( 7) O 3 s( 14.53%)p 2.58( 37.45%)d 3.31( 48.02%) 50. (0.00000) RY ( 8) O 3 s( 9.70%)p 1.58( 15.30%)d 7.73( 75.00%) 51. (0.00000) RY ( 9) O 3 s( 53.49%)p 0.31( 16.59%)d 0.56( 29.92%) 52. (0.00000) RY (10) O 3 s( 18.90%)p 0.44( 8.35%)d 3.85( 72.75%) 53. (0.00073) RY ( 1) H 4 s(100.00%) 0.0032 1.0000 54. (0.00108) RY ( 1) H 5 s(100.00%) 0.0049 1.0000 55. (0.00096) RY ( 1) H 6 s(100.00%) -0.0025 1.0000 56. (0.00089) RY ( 1) H 7 s(100.00%) -0.0025 1.0000 57. (0.00030) RY ( 1) H 8 s(100.00%) 0.0002 1.0000 58. (0.00072) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 59. (0.00062) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 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 ( 1) O 3 -- -- 155.6 264.2 -- -- -- -- 5. BD ( 1) C 1- C 2 87.1 36.8 86.9 35.3 1.5 93.0 219.4 2.6 8. BD ( 1) C 1- H 10 39.6 265.3 39.8 267.1 1.1 -- -- -- 9. BD ( 1) C 2- O 3 95.3 324.6 94.0 324.2 1.3 82.1 142.7 3.2 11. BD ( 1) C 2- H 7 29.6 76.2 28.8 73.7 1.4 -- -- -- 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 4. LP ( 1) O 3 19. BD*( 1) C 2- H 6 0.51 0.98 0.020 4. LP ( 1) O 3 20. BD*( 1) C 2- H 7 1.64 0.98 0.036 5. BD ( 1) C 1- C 2 21. BD*( 1) O 3- H 4 0.94 0.92 0.026 6. BD ( 1) C 1- H 8 18. BD*( 1) C 2- O 3 8.65 0.54 0.061 7. BD ( 1) C 1- H 9 18. BD*( 1) C 2- O 3 1.01 0.55 0.021 7. BD ( 1) C 1- H 9 20. BD*( 1) C 2- H 7 2.68 0.92 0.044 8. BD ( 1) C 1- H 10 18. BD*( 1) C 2- O 3 0.85 0.55 0.019 8. BD ( 1) C 1- H 10 19. BD*( 1) C 2- H 6 2.57 0.93 0.044 9. BD ( 1) C 2- O 3 15. BD*( 1) C 1- H 8 1.15 1.23 0.034 10. BD ( 1) C 2- H 6 17. BD*( 1) C 1- H 10 2.32 0.99 0.043 10. BD ( 1) C 2- H 6 22. BD*( 1) O 3- H 5 1.50 0.87 0.032 10. BD ( 1) C 2- H 6 23. RY ( 1) C 1 0.92 1.33 0.031 10. BD ( 1) C 2- H 6 43. RY ( 1) O 3 0.57 1.71 0.028 11. BD ( 1) C 2- H 7 16. BD*( 1) C 1- H 9 2.17 1.01 0.042 11. BD ( 1) C 2- H 7 23. RY ( 1) C 1 1.04 1.34 0.033 11. BD ( 1) C 2- H 7 44. RY ( 2) O 3 0.62 1.74 0.029 12. BD ( 1) O 3- H 4 14. BD*( 1) C 1- C 2 0.72 1.20 0.026 12. BD ( 1) O 3- H 4 35. RY ( 3) C 2 0.52 1.87 0.028 13. BD ( 1) O 3- H 5 33. RY ( 1) C 2 0.94 1.89 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H7O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.38120 2. CR ( 1) C 2 1.99999 -10.48844 3. CR ( 1) O 3 2.00000 -19.51302 4. LP ( 1) O 3 1.99388 -0.71878 20(v),19(v) 5. BD ( 1) C 1- C 2 1.99409 -0.77629 21(v) 6. BD ( 1) C 1- H 8 1.95764 -0.65606 18(v) 7. BD ( 1) C 1- H 9 1.98561 -0.66086 20(v),18(v) 8. BD ( 1) C 1- H 10 1.98493 -0.66580 19(v),18(v) 9. BD ( 1) C 2- O 3 1.99520 -0.95694 15(v) 10. BD ( 1) C 2- H 6 1.98551 -0.72675 17(v),22(v),23(v),43(v) 11. BD ( 1) C 2- H 7 1.99143 -0.73110 16(v),23(v),44(v) 12. BD ( 1) O 3- H 4 1.99680 -1.01131 14(v),35(v) 13. BD ( 1) O 3- H 5 1.99706 -1.01200 33(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- C 2 0.00335 0.19015 15. BD*( 1) C 1- H 8 0.00342 0.27281 16. BD*( 1) C 1- H 9 0.00586 0.28332 17. BD*( 1) C 1- H 10 0.00617 0.26712 18. BD*( 1) C 2- O 3 0.04889 -0.11517 19. BD*( 1) C 2- H 6 0.01067 0.26363 20. BD*( 1) C 2- H 7 0.01230 0.25622 21. BD*( 1) O 3- H 4 0.00405 0.14630 22. BD*( 1) O 3- H 5 0.00624 0.14316 23. RY ( 1) C 1 0.00253 0.60543 24. RY ( 2) C 1 0.00140 0.57388 25. RY ( 3) C 1 0.00022 0.78978 26. RY ( 4) C 1 0.00006 1.56219 27. RY ( 5) C 1 0.00002 1.64552 28. RY ( 6) C 1 0.00001 1.69136 29. RY ( 7) C 1 0.00000 1.92409 30. RY ( 8) C 1 0.00000 2.49112 31. RY ( 9) C 1 0.00000 2.22088 32. RY (10) C 1 0.00000 1.97258 33. RY ( 1) C 2 0.00199 0.87614 34. RY ( 2) C 2 0.00118 1.48736 35. RY ( 3) C 2 0.00061 0.85792 36. RY ( 4) C 2 0.00044 0.95247 37. RY ( 5) C 2 0.00037 1.55323 38. RY ( 6) C 2 0.00011 1.85798 39. RY ( 7) C 2 0.00000 1.41310 40. RY ( 8) C 2 0.00000 2.19779 41. RY ( 9) C 2 0.00000 1.90385 42. RY (10) C 2 0.00000 2.14166 43. RY ( 1) O 3 0.00154 0.98532 44. RY ( 2) O 3 0.00071 1.00593 45. RY ( 3) O 3 0.00041 1.68712 46. RY ( 4) O 3 0.00002 1.71908 47. RY ( 5) O 3 0.00001 1.47036 48. RY ( 6) O 3 0.00000 1.55527 49. RY ( 7) O 3 0.00000 1.28613 50. RY ( 8) O 3 0.00000 1.88717 51. RY ( 9) O 3 0.00000 2.33876 52. RY (10) O 3 0.00000 1.92968 53. RY ( 1) H 4 0.00073 0.35193 54. RY ( 1) H 5 0.00108 0.36946 55. RY ( 1) H 6 0.00096 0.39797 56. RY ( 1) H 7 0.00089 0.39457 57. RY ( 1) H 8 0.00030 0.48225 58. RY ( 1) H 9 0.00072 0.47446 59. RY ( 1) H 10 0.00062 0.47648 ------------------------------- Total Lewis 25.88212 ( 99.5466%) Valence non-Lewis 0.10095 ( 0.3883%) Rydberg non-Lewis 0.01693 ( 0.0651%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1347524 words of 99977358 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 21 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 3.52 kcal/mol for reference 2 Reference 1: rho*=0.11788, f(w)=0.85182 converged after 19 iterations Reference 2: rho*=0.60683, f(w)=0.92167 converged after 26 iterations Multi-ref( 2): D(W)=0.03363, F(W)=0.00036 converged after 228 iterations 1 reference structure has low weight (<35.0% of 93.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.11788 0.00961 0.85182 0.86581 0.86581 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 1 1 0 0 0 3. O 0 1 1 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 95.00 2 2.11 C 1- C 2, ( C 1- H 8), ( C 2- O 3), O 3 3 0.64 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 6 4 0.37 C 1- C 2, ( C 1- H 9), ( C 2- O 3), O 3 5 0.36 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 9 6 0.35 C 2- O 3, ( C 2- H 6), ( O 3- H 5), H 5 7 0.34 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 10 8 0.33 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 7 9 0.30 C 2- O 3, ( C 2- H 7), ( O 3), H 7 10 0.20 C 1- C 2, ( C 1- H 8), ( C 2- O 3), H 8 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.9769 0.9894 c --- 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.6903 0.7127 i --- 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.2867 0.2767 2. C t 1.0435 0.0000 0.9797 0.0000 0.0000 0.9867 0.9901 0.0000 0.0000 c 0.9563 --- 0.4518 0.0000 0.0000 0.7133 0.7250 0.0000 0.0000 i 0.0873 --- 0.5278 0.0000 0.0000 0.2734 0.2651 0.0000 0.0000 3. O t 0.0000 0.9797 1.0218 1.0000 0.9965 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4518 --- 0.4168 0.4170 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5278 --- 0.5832 0.5795 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4168 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5832 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9965 0.0000 0.0035 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4170 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5795 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9867 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 c 0.0000 0.7133 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2734 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9901 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 c 0.0000 0.7250 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2651 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 c 0.6903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 c 0.7127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9901 c 0.7294 i 0.2607 2. C t 0.0000 c 0.0000 i 0.0000 3. O t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0034 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.0886 0.9114 2. C 4.0000 2.8464 1.1536 3. O 2.9762 1.2856 1.6906 4. H 1.0000 0.4168 0.5832 5. H 0.9965 0.4170 0.5795 6. H 0.9867 0.7133 0.2734 7. H 0.9901 0.7250 0.2651 8. H 0.9769 0.6903 0.2867 9. H 0.9894 0.7127 0.2767 10. H 0.9901 0.7294 0.2607 $NRTSTR STR ! Wgt = 95.00% LONE 3 1 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1641223 words (12.52 MB) Maximum scratch memory used by G09NBO was 26162 words (0.20 MB) Read Unf file /scratch/webmo-13362/379826/Gau-15404.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H7O(+1) protonated ethanol NAtoms= 10 NBasis= 59 NBsUse= 59 ICharg= 1 Multip= 1 NE= 26 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= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -155.344455432 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C2H7O1(1+)\BESSELMAN\14-Jun-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C2H7O(+1) protonated ethanol\\1,1\C\C,1,1.500876427\O,2,1.56742987 8,1,107.372297\H,3,0.982451231,2,114.1336283,1,-179.214554,0\H,3,0.982 402225,2,113.0467557,1,-53.61719558,0\H,2,1.089474348,1,114.5049005,3, 111.3976522,0\H,2,1.090934671,1,115.210302,3,-116.7340389,0\H,1,1.0972 26052,2,106.917061,3,-177.5138048,0\H,1,1.093024217,2,111.9034279,3,-5 9.58631197,0\H,1,1.09532225,2,112.466647,3,65.34369613,0\\Version=EM64 L-G09RevD.01\State=1-A\HF=-155.3444554\RMSD=8.437e-09\Dipole=0.6510108 ,-0.516477,1.0748382\Quadrupole=0.8351062,-2.8129761,1.9778698,-1.9761 354,3.0004372,-0.3475015\PG=C01 [X(C2H7O1)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:19:03 2019.