Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114010/Gau-9823.inp" -scrdir="/scratch/webmo-13362/114010/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9824. 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 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; ----------------- C4H10O isobutanol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 O 10 B10 1 A9 2 D8 0 H 11 B11 10 A10 1 D9 0 H 10 B12 1 A11 2 D10 0 H 10 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53468 B2 1.09685 B3 1.09804 B4 1.0958 B5 1.53422 B6 1.09346 B7 1.09638 B8 1.09853 B9 1.52927 B10 1.42493 B11 0.96865 B12 1.10411 B13 1.1029 B14 1.09955 A1 111.71098 A2 111.11347 A3 110.85399 A4 111.65802 A5 110.8596 A6 110.97987 A7 110.76598 A8 110.30442 A9 108.71932 A10 107.94858 A11 109.34836 A12 109.52959 A13 108.49639 D1 120.41877 D2 -120.17156 D3 177.76066 D4 179.41174 D5 -59.97937 D6 59.53247 D7 -57.87501 D8 174.45871 D9 176.59831 D10 -64.161 D11 53.23933 D12 58.52456 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 1.534675 3 1 0 1.019040 0.000000 1.940427 4 1 0 -0.518633 0.883325 1.930206 5 1 0 -0.514659 -0.885283 1.924765 6 6 0 -1.424822 -0.055716 -0.566229 7 1 0 -1.410026 -0.044639 -1.659534 8 1 0 -1.943624 -0.963044 -0.235094 9 1 0 -2.013197 0.807281 -0.225920 10 6 0 0.762685 1.214647 -0.530669 11 8 0 0.853253 1.113821 -1.949137 12 1 0 1.289743 1.913588 -2.277977 13 1 0 0.234859 2.137212 -0.231777 14 1 0 1.766600 1.247476 -0.075179 15 1 0 0.544453 -0.889323 -0.348826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534675 0.000000 3 H 2.191734 1.096849 0.000000 4 H 2.185163 1.098038 1.773360 0.000000 5 H 2.180212 1.095797 1.770934 1.768621 0.000000 6 C 1.534222 2.539098 3.501270 2.816942 2.778782 7 H 2.178123 3.491867 4.343049 3.813388 3.788874 8 H 2.181833 2.799502 3.799701 3.182484 2.590942 9 H 2.180758 2.793629 3.813034 2.624574 3.120231 10 C 1.529270 2.514498 2.765393 2.794182 3.474259 11 O 2.401619 3.755740 4.049295 4.121225 4.568886 12 H 3.242597 4.456633 4.640047 4.694728 5.362145 13 H 2.162534 2.782658 3.146599 2.610394 3.787866 14 H 2.163960 2.696053 2.485499 3.062101 3.708447 15 H 1.099547 2.152882 2.501360 3.076754 2.508177 6 7 8 9 10 6 C 0.000000 7 H 1.093461 0.000000 8 H 1.096380 1.776857 0.000000 9 H 1.098526 1.773367 1.771714 0.000000 10 C 2.529876 2.753328 3.486232 2.822117 0.000000 11 O 2.910305 2.558971 3.882503 3.358568 1.424928 12 H 3.765249 3.392032 4.785712 4.042805 1.954327 13 H 2.770439 3.082955 3.789114 2.611994 1.104112 14 H 3.482041 3.777657 4.321774 3.808328 1.102902 15 H 2.149467 2.500288 2.491766 3.071668 2.123059 11 12 13 14 15 11 O 0.000000 12 H 0.968652 0.000000 13 H 2.092621 2.312947 0.000000 14 H 2.088967 2.350196 1.778309 0.000000 15 H 2.582429 3.483302 3.044579 2.476778 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449231 0.006108 -0.334986 2 6 0 -1.708526 -0.802261 0.005519 3 1 0 -1.640563 -1.833371 -0.362273 4 1 0 -1.870885 -0.843131 1.090718 5 1 0 -2.598143 -0.345838 -0.442845 6 6 0 -0.568254 1.462906 0.131286 7 1 0 0.339283 2.023805 -0.108351 8 1 0 -1.420264 1.959909 -0.347375 9 1 0 -0.721166 1.512785 1.217973 10 6 0 0.789875 -0.667882 0.255793 11 8 0 1.947642 0.034999 -0.186873 12 1 0 2.720791 -0.366924 0.236192 13 1 0 0.719467 -0.661515 1.357639 14 1 0 0.824685 -1.722295 -0.065758 15 1 0 -0.317525 0.003353 -1.426613 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5584333 3.5150724 2.6508376 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 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 **** 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 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 **** 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 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6294957028 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.12D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11361312. 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) = -233.662359513 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13865 -10.22411 -10.18298 -10.17254 -10.16326 Alpha occ. eigenvalues -- -1.01014 -0.79248 -0.67638 -0.66644 -0.55607 Alpha occ. eigenvalues -- -0.50575 -0.46551 -0.43269 -0.41419 -0.38355 Alpha occ. eigenvalues -- -0.37392 -0.35799 -0.32985 -0.32500 -0.30982 Alpha occ. eigenvalues -- -0.26219 Alpha virt. eigenvalues -- 0.07600 0.09500 0.13475 0.15174 0.16083 Alpha virt. eigenvalues -- 0.16447 0.17908 0.18563 0.19104 0.21801 Alpha virt. eigenvalues -- 0.23568 0.24155 0.25854 0.27264 0.51520 Alpha virt. eigenvalues -- 0.52436 0.53376 0.54521 0.56183 0.64584 Alpha virt. eigenvalues -- 0.67962 0.69668 0.71949 0.73516 0.76596 Alpha virt. eigenvalues -- 0.82142 0.85366 0.86086 0.87506 0.89980 Alpha virt. eigenvalues -- 0.90681 0.91263 0.93933 0.94626 0.96553 Alpha virt. eigenvalues -- 0.98447 0.99363 1.02117 1.07647 1.23791 Alpha virt. eigenvalues -- 1.33326 1.41017 1.43947 1.45832 1.57091 Alpha virt. eigenvalues -- 1.62691 1.73795 1.75397 1.76251 1.79901 Alpha virt. eigenvalues -- 1.91571 1.92598 1.97799 2.00802 2.05173 Alpha virt. eigenvalues -- 2.06656 2.11501 2.21628 2.24438 2.26142 Alpha virt. eigenvalues -- 2.27776 2.37240 2.45325 2.48485 2.51889 Alpha virt. eigenvalues -- 2.54796 2.70279 2.76186 2.89502 3.77496 Alpha virt. eigenvalues -- 4.16179 4.29295 4.33402 4.57431 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13865 -10.22411 -10.18298 -10.17254 -10.16326 1 1 C 1S -0.00001 0.00257 0.99312 -0.01019 -0.00544 2 2S -0.00001 -0.00006 0.05042 -0.00062 -0.00032 3 2PX 0.00010 -0.00004 0.00000 0.00011 -0.00003 4 2PY 0.00004 0.00004 -0.00005 0.00007 -0.00010 5 2PZ -0.00001 -0.00003 0.00013 -0.00003 -0.00003 6 3S 0.00118 0.00375 -0.02306 0.00355 0.00288 7 3PX -0.00039 0.00205 -0.00018 -0.00166 -0.00014 8 3PY -0.00061 -0.00127 0.00009 -0.00135 0.00218 9 3PZ 0.00035 0.00053 -0.00148 0.00005 0.00008 10 4XX -0.00006 -0.00026 -0.00871 -0.00018 -0.00013 11 4YY -0.00001 -0.00022 -0.00872 -0.00013 -0.00030 12 4ZZ -0.00003 -0.00014 -0.00857 0.00000 -0.00005 13 4XY 0.00000 0.00006 0.00001 -0.00011 0.00002 14 4XZ -0.00001 -0.00007 -0.00003 0.00005 -0.00001 15 4YZ 0.00000 0.00002 0.00000 0.00004 -0.00009 16 2 C 1S 0.00002 -0.00011 0.00999 0.99289 0.00042 17 2S 0.00012 -0.00027 0.00025 0.05005 -0.00029 18 2PX -0.00002 -0.00012 0.00000 0.00004 0.00000 19 2PY -0.00003 0.00004 -0.00001 0.00001 -0.00014 20 2PZ 0.00001 -0.00005 0.00005 0.00006 -0.00004 21 3S -0.00102 0.00087 0.00516 -0.01713 0.00122 22 3PX -0.00048 0.00047 0.00191 -0.00089 0.00015 23 3PY -0.00009 -0.00021 0.00127 -0.00049 0.00071 24 3PZ 0.00002 0.00034 -0.00043 0.00001 0.00030 25 4XX -0.00001 -0.00003 -0.00040 -0.00916 -0.00007 26 4YY 0.00004 -0.00007 -0.00028 -0.00909 -0.00005 27 4ZZ 0.00003 -0.00009 -0.00018 -0.00908 -0.00012 28 4XY -0.00002 0.00000 -0.00014 -0.00007 0.00004 29 4XZ 0.00001 0.00003 0.00011 0.00004 -0.00002 30 4YZ -0.00001 -0.00003 0.00008 0.00002 0.00003 31 3 H 1S 0.00005 -0.00004 -0.00017 -0.00004 -0.00001 32 2S 0.00007 -0.00038 -0.00009 0.00267 0.00040 33 4 H 1S 0.00005 -0.00007 -0.00020 0.00000 -0.00010 34 2S 0.00003 -0.00036 0.00002 0.00284 -0.00036 35 5 H 1S 0.00001 -0.00001 -0.00017 -0.00005 -0.00008 36 2S -0.00004 0.00040 -0.00015 0.00262 -0.00031 37 6 C 1S -0.00001 -0.00013 0.00523 -0.00060 0.99292 38 2S -0.00006 -0.00034 -0.00003 -0.00034 0.05006 39 2PX 0.00004 -0.00012 0.00000 0.00011 -0.00005 40 2PY -0.00005 0.00011 -0.00002 0.00009 -0.00009 41 2PZ 0.00001 -0.00007 0.00004 -0.00003 0.00006 42 3S 0.00050 0.00119 0.00544 0.00117 -0.01703 43 3PX 0.00014 0.00057 0.00023 -0.00049 -0.00008 44 3PY 0.00023 -0.00061 -0.00232 -0.00053 0.00098 45 3PZ -0.00021 0.00039 -0.00063 0.00019 0.00008 46 4XX 0.00001 -0.00008 -0.00017 -0.00007 -0.00907 47 4YY -0.00003 -0.00005 -0.00039 -0.00003 -0.00918 48 4ZZ 0.00001 -0.00012 -0.00017 -0.00011 -0.00909 49 4XY -0.00004 -0.00003 0.00002 0.00002 0.00002 50 4XZ 0.00001 0.00003 0.00000 -0.00003 0.00001 51 4YZ 0.00000 0.00001 -0.00015 0.00001 -0.00006 52 7 H 1S 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0.02440 66 67 68 69 70 V V V V V Eigenvalues -- 1.57091 1.62691 1.73795 1.75397 1.76251 1 1 C 1S -0.11350 -0.02138 -0.12162 -0.02405 -0.09612 2 2S -1.39582 -0.44562 -1.48988 -0.40316 -1.23323 3 2PX -0.05895 -0.17340 0.16998 -0.11140 -0.16928 4 2PY 0.01756 -0.00563 -0.13616 0.03714 0.06637 5 2PZ -0.03462 -0.02999 -0.02658 -0.01303 0.01550 6 3S 4.64265 1.14863 5.71139 1.19297 4.40613 7 3PX -0.53776 0.47680 -0.35096 0.37717 1.33117 8 3PY 0.80554 0.52716 0.47851 -0.01582 -0.46111 9 3PZ 0.26025 0.01982 0.63390 0.17898 -0.09551 10 4XX -0.13624 0.09454 -0.11873 0.10847 0.21198 11 4YY 0.06864 -0.09841 0.14453 -0.01399 -0.17098 12 4ZZ -0.05399 -0.02321 -0.07957 -0.11674 -0.08025 13 4XY 0.06724 -0.06877 0.15665 -0.14322 -0.19989 14 4XZ -0.00715 0.07132 0.01810 -0.01608 -0.04262 15 4YZ -0.08739 0.13138 0.09905 0.01683 0.01919 16 2 C 1S 0.02745 0.00260 0.04913 0.00330 0.02062 17 2S 0.09633 0.14790 0.34270 0.07245 0.18632 18 2PX -0.11471 0.13402 -0.13668 0.01343 -0.04966 19 2PY -0.16262 -0.07860 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0.00002 0.00004 0.00023 -0.00001 88 12 H 1S -0.00004 0.00000 -0.00391 -0.00086 -0.00031 89 2S -0.00007 0.00001 -0.00074 -0.00489 0.00003 90 13 H 1S 0.00003 0.09735 0.03660 0.00000 -0.00002 91 2S 0.00004 0.06743 0.01058 -0.00022 -0.00001 92 14 H 1S 0.08796 0.00968 0.03713 0.00010 0.04726 93 2S 0.05911 0.00739 0.01682 0.00015 0.04448 94 15 H 1S -0.00002 -0.00031 -0.00305 -0.00305 -0.00032 95 2S -0.00040 -0.00641 -0.01167 -0.00704 -0.00149 66 67 68 69 70 66 3PZ 0.06480 67 4XX 0.00000 0.00249 68 4YY 0.00000 -0.00028 0.00265 69 4ZZ 0.00000 -0.00031 -0.00039 0.00269 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00181 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 O 1S -0.00005 -0.00004 0.00000 0.00000 -0.00008 74 2S 0.00045 0.00130 0.00008 -0.00013 0.00173 75 2PX 0.00091 0.00018 0.00021 -0.00042 0.00277 76 2PY 0.00126 0.00260 -0.00022 0.00002 -0.00018 77 2PZ 0.00479 0.00093 0.00031 0.00019 0.00090 78 3S 0.00021 0.00063 0.00129 0.00016 0.00176 79 3PX 0.00075 0.00037 0.00056 -0.00146 0.00103 80 3PY 0.00245 0.00411 -0.00176 0.00036 0.00019 81 3PZ 0.01084 0.00138 0.00111 -0.00075 0.00070 82 4XX 0.00032 0.00008 -0.00006 -0.00003 -0.00005 83 4YY 0.00037 0.00021 -0.00004 -0.00001 -0.00001 84 4ZZ -0.00035 0.00005 0.00001 -0.00002 0.00006 85 4XY 0.00002 -0.00009 0.00002 -0.00004 0.00005 86 4XZ 0.00016 -0.00005 -0.00002 -0.00001 0.00008 87 4YZ 0.00015 0.00015 -0.00001 0.00001 0.00002 88 12 H 1S -0.00002 0.00033 -0.00002 -0.00001 -0.00004 89 2S 0.00000 0.00056 -0.00028 -0.00010 -0.00012 90 13 H 1S 0.04991 -0.00118 -0.00123 0.00877 0.00000 91 2S 0.04738 -0.00291 -0.00425 0.00930 0.00000 92 14 H 1S 0.00302 -0.00124 0.00754 -0.00119 0.00002 93 2S 0.00336 -0.00321 0.00867 -0.00358 0.00000 94 15 H 1S -0.00126 -0.00001 -0.00001 0.00009 0.00000 95 2S -0.00637 -0.00040 -0.00036 0.00134 -0.00001 71 72 73 74 75 71 4XZ 0.00141 72 4YZ 0.00000 0.00068 73 11 O 1S -0.00004 -0.00001 2.07485 74 2S 0.00073 0.00027 -0.04109 0.50147 75 2PX 0.00100 0.00059 0.00000 0.00000 0.53079 76 2PY 0.00097 0.00004 0.00000 0.00000 0.00000 77 2PZ 0.00042 0.00012 0.00000 0.00000 0.00000 78 3S 0.00084 0.00031 -0.04030 0.43719 0.00000 79 3PX 0.00033 0.00029 0.00000 0.00000 0.13937 80 3PY 0.00075 -0.00005 0.00000 0.00000 0.00000 81 3PZ 0.00159 0.00045 0.00000 0.00000 0.00000 82 4XX -0.00003 0.00002 -0.00072 0.00644 0.00000 83 4YY 0.00009 0.00000 -0.00040 -0.00467 0.00000 84 4ZZ 0.00002 0.00001 -0.00040 -0.00464 0.00000 85 4XY 0.00006 0.00001 0.00000 0.00000 0.00000 86 4XZ -0.00004 -0.00002 0.00000 0.00000 0.00000 87 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 -0.00106 0.01880 0.05557 89 2S -0.00001 0.00000 0.00112 -0.01415 0.01763 90 13 H 1S 0.00010 0.00000 0.00000 -0.00002 -0.00005 91 2S 0.00004 0.00000 -0.00005 0.00041 -0.00131 92 14 H 1S -0.00001 0.00140 0.00000 -0.00003 -0.00002 93 2S 0.00000 0.00031 -0.00003 0.00011 -0.00048 94 15 H 1S 0.00006 0.00002 0.00000 0.00000 0.00000 95 2S 0.00005 0.00009 0.00000 0.00006 -0.00028 76 77 78 79 80 76 2PY 0.72727 77 2PZ 0.00000 0.76310 78 3S 0.00000 0.00000 0.75215 79 3PX 0.00000 0.00000 0.00000 0.14694 80 3PY 0.25344 0.00000 0.00000 0.00000 0.35480 81 3PZ 0.00000 0.27367 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00699 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.01369 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.01124 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.01645 0.01786 -0.00038 0.05768 0.02169 89 2S 0.00485 0.00546 -0.06371 0.02947 0.01052 90 13 H 1S 0.00001 -0.00023 -0.00001 -0.00101 0.00044 91 2S 0.00034 -0.00684 0.00796 -0.00449 0.00243 92 14 H 1S -0.00026 0.00001 -0.00011 -0.00022 -0.00679 93 2S -0.00722 0.00021 0.00655 -0.00057 -0.03063 94 15 H 1S 0.00000 0.00000 -0.00018 -0.00024 0.00000 95 2S 0.00000 0.00072 0.00054 -0.00147 0.00002 81 82 83 84 85 81 3PZ 0.39433 82 4XX 0.00000 0.00104 83 4YY 0.00000 0.00001 0.00274 84 4ZZ 0.00000 0.00001 -0.00007 0.00208 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00140 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02255 0.00333 0.00156 0.00142 0.00304 89 2S 0.01130 0.00161 0.00182 0.00180 0.00031 90 13 H 1S -0.00625 -0.00001 0.00000 -0.00001 0.00000 91 2S -0.02958 -0.00020 -0.00005 -0.00050 -0.00005 92 14 H 1S 0.00022 -0.00001 0.00000 0.00000 0.00007 93 2S 0.00106 -0.00026 -0.00054 0.00008 0.00017 94 15 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 95 2S 0.00420 -0.00006 0.00002 -0.00004 0.00000 86 87 88 89 90 86 4XZ 0.00115 87 4YZ 0.00000 0.00158 88 12 H 1S 0.00301 0.00138 0.19931 89 2S 0.00030 0.00012 0.06716 0.06743 90 13 H 1S 0.00007 0.00000 -0.00002 -0.00045 0.22048 91 2S 0.00018 -0.00007 -0.00107 -0.00341 0.12600 92 14 H 1S 0.00000 0.00000 -0.00001 -0.00026 -0.00065 93 2S -0.00001 -0.00001 -0.00073 -0.00228 -0.01067 94 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 95 2S -0.00001 0.00000 -0.00001 -0.00016 0.00052 91 92 93 94 95 91 2S 0.20028 92 14 H 1S -0.01095 0.22106 93 2S -0.03662 0.12490 0.19258 94 15 H 1S 0.00049 -0.00001 -0.00065 0.21649 95 2S 0.00665 -0.00102 -0.00554 0.11634 0.17316 Gross orbital populations: 1 1 1 C 1S 1.99232 2 2S 0.68302 3 2PX 0.68826 4 2PY 0.68802 5 2PZ 0.71202 6 3S 0.56086 7 3PX 0.20565 8 3PY 0.22736 9 3PZ 0.29901 10 4XX -0.00401 11 4YY -0.00323 12 4ZZ 0.00805 13 4XY 0.01082 14 4XZ 0.00557 15 4YZ 0.00507 16 2 C 1S 1.99191 17 2S 0.67682 18 2PX 0.70080 19 2PY 0.70923 20 2PZ 0.71118 21 3S 0.63929 22 3PX 0.31411 23 3PY 0.33104 24 3PZ 0.34736 25 4XX 0.00089 26 4YY 0.00471 27 4ZZ 0.00670 28 4XY 0.00637 29 4XZ 0.00516 30 4YZ 0.00364 31 3 H 1S 0.52724 32 2S 0.33295 33 4 H 1S 0.52645 34 2S 0.33476 35 5 H 1S 0.52638 36 2S 0.32729 37 6 C 1S 1.99191 38 2S 0.67767 39 2PX 0.72215 40 2PY 0.69468 41 2PZ 0.70632 42 3S 0.63329 43 3PX 0.35616 44 3PY 0.29445 45 3PZ 0.33821 46 4XX 0.00526 47 4YY -0.00258 48 4ZZ 0.00676 49 4XY 0.01001 50 4XZ 0.00381 51 4YZ 0.00424 52 7 H 1S 0.52388 53 2S 0.30844 54 8 H 1S 0.52761 55 2S 0.33631 56 9 H 1S 0.52702 57 2S 0.34230 58 10 C 1S 1.99202 59 2S 0.69242 60 2PX 0.62418 61 2PY 0.69553 62 2PZ 0.71734 63 3S 0.52023 64 3PX 0.18561 65 3PY 0.26035 66 3PZ 0.28360 67 4XX 0.00084 68 4YY 0.00864 69 4ZZ 0.00912 70 4XY 0.01421 71 4XZ 0.01111 72 4YZ 0.00507 73 11 O 1S 1.99244 74 2S 0.89879 75 2PX 0.81001 76 2PY 1.03511 77 2PZ 1.07596 78 3S 0.99042 79 3PX 0.42701 80 3PY 0.66368 81 3PZ 0.70167 82 4XX 0.02099 83 4YY -0.00697 84 4ZZ -0.00871 85 4XY 0.00875 86 4XZ 0.00726 87 4YZ 0.00482 88 12 H 1S 0.48158 89 2S 0.12724 90 13 H 1S 0.53766 91 2S 0.35152 92 14 H 1S 0.53857 93 2S 0.34714 94 15 H 1S 0.53252 95 2S 0.33132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897183 0.358959 -0.029944 -0.032985 -0.027375 0.375200 2 C 0.358959 5.118060 0.369047 0.370969 0.373007 -0.050610 3 H -0.029944 0.369047 0.580758 -0.032279 -0.029839 0.005310 4 H -0.032985 0.370969 -0.032279 0.584010 -0.031503 -0.005604 5 H -0.027375 0.373007 -0.029839 -0.031503 0.568654 -0.003413 6 C 0.375200 -0.050610 0.005310 -0.005604 -0.003413 5.107230 7 H -0.029690 0.005067 -0.000172 -0.000035 -0.000036 0.373543 8 H -0.030962 -0.003749 -0.000036 -0.000223 0.003867 0.371244 9 H -0.035694 -0.005607 -0.000034 0.005116 -0.000256 0.369690 10 C 0.384791 -0.045069 -0.004161 -0.006793 0.004685 -0.046144 11 O -0.052250 0.002617 -0.000002 -0.000014 -0.000053 -0.001250 12 H 0.006647 -0.000305 -0.000003 0.000001 0.000004 0.000201 13 H -0.037470 -0.001484 -0.000486 0.005407 -0.000189 -0.012198 14 H -0.042664 -0.000836 0.005549 -0.000548 -0.000114 0.006867 15 H 0.375044 -0.040858 -0.003510 0.005690 -0.003771 -0.047744 7 8 9 10 11 12 1 C -0.029690 -0.030962 -0.035694 0.384791 -0.052250 0.006647 2 C 0.005067 -0.003749 -0.005607 -0.045069 0.002617 -0.000305 3 H -0.000172 -0.000036 -0.000034 -0.004161 -0.000002 -0.000003 4 H -0.000035 -0.000223 0.005116 -0.006793 -0.000014 0.000001 5 H -0.000036 0.003867 -0.000256 0.004685 -0.000053 0.000004 6 C 0.373543 0.371244 0.369690 -0.046144 -0.001250 0.000201 7 H 0.540883 -0.029095 -0.029254 -0.006714 0.010299 -0.000451 8 H -0.029095 0.584518 -0.032688 0.005188 0.000098 0.000005 9 H -0.029254 -0.032688 0.592400 -0.005657 -0.000254 -0.000035 10 C -0.006714 0.005188 -0.005657 4.844136 0.249501 -0.021258 11 O 0.010299 0.000098 -0.000254 0.249501 8.255503 0.231356 12 H -0.000451 0.000005 -0.000035 -0.021258 0.231356 0.401054 13 H 0.000146 -0.000093 0.005891 0.351980 -0.038898 -0.004952 14 H 0.000254 -0.000149 -0.000089 0.362073 -0.038711 -0.003282 15 H -0.002425 -0.004004 0.005799 -0.046286 0.003281 -0.000158 13 14 15 1 C -0.037470 -0.042664 0.375044 2 C -0.001484 -0.000836 -0.040858 3 H -0.000486 0.005549 -0.003510 4 H 0.005407 -0.000548 0.005690 5 H -0.000189 -0.000114 -0.003771 6 C -0.012198 0.006867 -0.047744 7 H 0.000146 0.000254 -0.002425 8 H -0.000093 -0.000149 -0.004004 9 H 0.005891 -0.000089 0.005799 10 C 0.351980 0.362073 -0.046286 11 O -0.038898 -0.038711 0.003281 12 H -0.004952 -0.003282 -0.000158 13 H 0.672765 -0.058891 0.007651 14 H -0.058891 0.663450 -0.007205 15 H 0.007651 -0.007205 0.622330 Mulliken charges: 1 1 C -0.078790 2 C -0.449209 3 H 0.139805 4 H 0.138789 5 H 0.146331 6 C -0.442322 7 H 0.167681 8 H 0.136080 9 H 0.130673 10 C -0.020272 11 O -0.621224 12 H 0.391176 13 H 0.110823 14 H 0.114296 15 H 0.136164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057375 2 C -0.024285 6 C -0.007888 10 C 0.204846 11 O -0.230048 Electronic spatial extent (au): = 517.7191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1987 Y= -1.1330 Z= 0.8788 Tot= 1.4476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1840 YY= -33.0732 ZZ= -33.1101 XY= -2.5807 XZ= 2.6242 YZ= -0.2934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9384 YY= -0.9508 ZZ= -0.9877 XY= -2.5807 XZ= 2.6242 YZ= -0.2934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4703 YYY= -1.4357 ZZZ= 0.1222 XYY= 4.4126 XXY= -5.0902 XXZ= 4.8525 XZZ= 2.4170 YZZ= -0.0856 YYZ= -1.1763 XYZ= -0.3960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.7463 YYYY= -216.7321 ZZZZ= -70.1591 XXXY= -19.1636 XXXZ= 16.2914 YYYX= 0.0267 YYYZ= 0.1121 ZZZX= -0.7388 ZZZY= -0.0678 XXYY= -98.7708 XXZZ= -76.3112 YYZZ= -48.7607 XXYZ= -2.5211 YYXZ= 0.6235 ZZXY= -0.5160 N-N= 1.926294957028D+02 E-N=-9.287409173265D+02 KE= 2.314431614687D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.138650 29.028668 2 O -10.224107 15.887201 3 O -10.182979 15.887690 4 O -10.172542 15.882556 5 O -10.163256 15.882426 6 O -1.010139 2.498949 7 O -0.792477 1.391006 8 O -0.676381 1.331137 9 O -0.666437 1.546675 10 O -0.556067 1.290824 11 O -0.505746 1.648836 12 O -0.465505 1.010967 13 O -0.432687 1.137891 14 O -0.414193 1.106042 15 O -0.383545 1.104813 16 O -0.373922 1.069454 17 O -0.357987 1.789999 18 O -0.329846 1.310040 19 O -0.325002 1.250517 20 O -0.309820 1.536888 21 O -0.262187 2.129004 22 V 0.076003 1.169571 23 V 0.095000 1.019825 24 V 0.134751 0.905964 25 V 0.151741 0.958607 26 V 0.160829 1.085541 27 V 0.164471 1.154022 28 V 0.179081 1.126678 29 V 0.185626 1.017254 30 V 0.191044 1.069917 31 V 0.218009 1.217836 32 V 0.235682 1.630044 33 V 0.241552 1.519514 34 V 0.258536 1.376562 35 V 0.272640 1.694281 36 V 0.515203 1.769044 37 V 0.524363 1.797183 38 V 0.533764 1.805700 39 V 0.545212 2.197786 40 V 0.561833 1.852233 41 V 0.645840 2.420124 42 V 0.679619 2.035486 43 V 0.696681 2.493487 44 V 0.719491 2.357745 45 V 0.735158 2.559645 46 V 0.765955 2.274418 47 V 0.821420 2.836173 48 V 0.853655 2.606420 49 V 0.860858 2.499105 50 V 0.875063 2.585186 51 V 0.899804 2.404914 52 V 0.906810 2.619330 53 V 0.912629 2.524641 54 V 0.939332 2.577793 55 V 0.946262 2.713269 56 V 0.965527 2.763837 57 V 0.984470 2.675697 58 V 0.993629 2.247984 59 V 1.021170 2.923255 60 V 1.076474 2.835187 61 V 1.237908 2.878554 62 V 1.333256 2.622444 63 V 1.410166 2.539511 64 V 1.439474 2.527251 65 V 1.458316 2.561367 66 V 1.570913 2.607893 67 V 1.626910 2.823416 68 V 1.737955 2.898401 69 V 1.753968 2.859758 70 V 1.762510 2.917581 71 V 1.799013 3.049007 72 V 1.915707 3.244216 73 V 1.925978 3.227689 74 V 1.977991 3.297829 75 V 2.008022 3.331358 76 V 2.051726 3.373231 77 V 2.066555 3.592476 78 V 2.115010 3.506491 79 V 2.216283 3.542596 80 V 2.244382 3.599909 81 V 2.261421 3.611746 82 V 2.277759 3.609549 83 V 2.372403 3.664466 84 V 2.453251 3.794021 85 V 2.484850 3.909579 86 V 2.518891 4.015991 87 V 2.547960 3.924965 88 V 2.702789 4.314527 89 V 2.761857 4.281286 90 V 2.895022 4.587463 91 V 3.774960 10.375977 92 V 4.161788 10.186311 93 V 4.292950 10.302059 94 V 4.334023 10.330723 95 V 4.574313 10.464216 Total kinetic energy from orbitals= 2.314431614687D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114010/Gau-9824.EIn" output file "/scratch/webmo-13362/114010/Gau-9824.EOu" message file "/scratch/webmo-13362/114010/Gau-9824.EMs" fchk file "/scratch/webmo-13362/114010/Gau-9824.EFC" mat. el file "/scratch/webmo-13362/114010/Gau-9824.EUF" Writing Wrt12E file "/scratch/webmo-13362/114010/Gau-9824.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 4560 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 1996-2016 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: C4H10O isobutanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18295 2 C 1 s Val( 2s) 0.98971 -0.13941 3 C 1 s Ryd( 3s) 0.00086 1.48944 4 C 1 s Ryd( 4s) 0.00006 4.40296 5 C 1 px Val( 2p) 1.03617 -0.04082 6 C 1 px Ryd( 3p) 0.00254 0.73418 7 C 1 py Val( 2p) 1.04314 -0.03749 8 C 1 py Ryd( 3p) 0.00172 0.71621 9 C 1 pz Val( 2p) 1.19898 -0.06430 10 C 1 pz Ryd( 3p) 0.00276 0.83175 11 C 1 dxy Ryd( 3d) 0.00083 2.20325 12 C 1 dxz Ryd( 3d) 0.00050 2.03828 13 C 1 dyz Ryd( 3d) 0.00042 2.01731 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.18570 15 C 1 dz2 Ryd( 3d) 0.00153 2.23022 16 C 2 s Cor( 1s) 2.00000 -10.17252 17 C 2 s Val( 2s) 1.10207 -0.17642 18 C 2 s Ryd( 3s) 0.00038 1.35406 19 C 2 s Ryd( 4s) 0.00002 4.18746 20 C 2 px Val( 2p) 1.13801 -0.05823 21 C 2 px Ryd( 3p) 0.00144 0.62417 22 C 2 py Val( 2p) 1.19790 -0.06783 23 C 2 py Ryd( 3p) 0.00185 0.68867 24 C 2 pz Val( 2p) 1.23031 -0.07408 25 C 2 pz Ryd( 3p) 0.00136 0.67099 26 C 2 dxy Ryd( 3d) 0.00074 2.10113 27 C 2 dxz Ryd( 3d) 0.00055 1.97224 28 C 2 dyz Ryd( 3d) 0.00049 1.94118 29 C 2 dx2y2 Ryd( 3d) 0.00104 2.07458 30 C 2 dz2 Ryd( 3d) 0.00141 2.17458 31 H 3 s Val( 1s) 0.76948 0.10286 32 H 3 s Ryd( 2s) 0.00096 0.67225 33 H 4 s Val( 1s) 0.77516 0.09816 34 H 4 s Ryd( 2s) 0.00130 0.67872 35 H 5 s Val( 1s) 0.76340 0.10723 36 H 5 s Ryd( 2s) 0.00079 0.66952 37 C 6 s Cor( 1s) 2.00000 -10.16323 38 C 6 s Val( 2s) 1.10284 -0.16762 39 C 6 s Ryd( 3s) 0.00051 1.33032 40 C 6 s Ryd( 4s) 0.00003 4.22460 41 C 6 px Val( 2p) 1.24740 -0.06616 42 C 6 px Ryd( 3p) 0.00248 0.73586 43 C 6 py Val( 2p) 1.10107 -0.04369 44 C 6 py Ryd( 3p) 0.00158 0.60178 45 C 6 pz Val( 2p) 1.21781 -0.06392 46 C 6 pz Ryd( 3p) 0.00145 0.67048 47 C 6 dxy Ryd( 3d) 0.00115 2.10374 48 C 6 dxz Ryd( 3d) 0.00060 1.96344 49 C 6 dyz Ryd( 3d) 0.00037 1.96358 50 C 6 dx2y2 Ryd( 3d) 0.00066 2.09422 51 C 6 dz2 Ryd( 3d) 0.00144 2.18448 52 H 7 s Val( 1s) 0.75127 0.13040 53 H 7 s Ryd( 2s) 0.00127 0.69237 54 H 8 s Val( 1s) 0.77086 0.10886 55 H 8 s Ryd( 2s) 0.00081 0.67739 56 H 9 s Val( 1s) 0.77960 0.10155 57 H 9 s Ryd( 2s) 0.00125 0.68859 58 C 10 s Cor( 1s) 2.00000 -10.22409 59 C 10 s Val( 2s) 1.02213 -0.16959 60 C 10 s Ryd( 3s) 0.00285 1.24609 61 C 10 s Ryd( 4s) 0.00007 4.30466 62 C 10 px Val( 2p) 0.82434 -0.03789 63 C 10 px Ryd( 3p) 0.00197 0.64009 64 C 10 py Val( 2p) 1.07924 -0.06067 65 C 10 py Ryd( 3p) 0.00290 0.73547 66 C 10 pz Val( 2p) 1.14742 -0.06861 67 C 10 pz Ryd( 3p) 0.00194 0.72171 68 C 10 dxy Ryd( 3d) 0.00143 2.15048 69 C 10 dxz Ryd( 3d) 0.00119 2.03828 70 C 10 dyz Ryd( 3d) 0.00060 2.00060 71 C 10 dx2y2 Ryd( 3d) 0.00171 2.15447 72 C 10 dz2 Ryd( 3d) 0.00204 2.19064 73 O 11 s Cor( 1s) 2.00000 -19.13862 74 O 11 s Val( 2s) 1.69208 -0.71704 75 O 11 s Ryd( 3s) 0.00124 1.63648 76 O 11 s Ryd( 4s) 0.00003 3.64931 77 O 11 px Val( 2p) 1.40840 -0.25048 78 O 11 px Ryd( 3p) 0.00209 1.21695 79 O 11 py Val( 2p) 1.79288 -0.28039 80 O 11 py Ryd( 3p) 0.00131 1.10112 81 O 11 pz Val( 2p) 1.85077 -0.28081 82 O 11 pz Ryd( 3p) 0.00151 1.08086 83 O 11 dxy Ryd( 3d) 0.00163 2.26388 84 O 11 dxz Ryd( 3d) 0.00123 2.15858 85 O 11 dyz Ryd( 3d) 0.00235 1.98917 86 O 11 dx2y2 Ryd( 3d) 0.00120 2.06087 87 O 11 dz2 Ryd( 3d) 0.00168 1.95333 88 H 12 s Val( 1s) 0.52506 0.14961 89 H 12 s Ryd( 2s) 0.00161 0.65093 90 H 13 s Val( 1s) 0.80899 0.07842 91 H 13 s Ryd( 2s) 0.00226 0.66404 92 H 14 s Val( 1s) 0.80302 0.08477 93 H 14 s Ryd( 2s) 0.00186 0.65973 94 H 15 s Val( 1s) 0.75332 0.12007 95 H 15 s Ryd( 2s) 0.00268 0.67549 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27988 2.00000 4.26801 0.01187 6.27988 C 2 -0.67756 2.00000 4.66828 0.00928 6.67756 H 3 0.22956 0.00000 0.76948 0.00096 0.77044 H 4 0.22354 0.00000 0.77516 0.00130 0.77646 H 5 0.23580 0.00000 0.76340 0.00079 0.76420 C 6 -0.67938 2.00000 4.66912 0.01026 6.67938 H 7 0.24746 0.00000 0.75127 0.00127 0.75254 H 8 0.22833 0.00000 0.77086 0.00081 0.77167 H 9 0.21915 0.00000 0.77960 0.00125 0.78085 C 10 -0.08983 2.00000 4.07313 0.01670 6.08983 O 11 -0.75840 2.00000 6.74413 0.01427 8.75840 H 12 0.47333 0.00000 0.52506 0.00161 0.52667 H 13 0.18875 0.00000 0.80899 0.00226 0.81125 H 14 0.19511 0.00000 0.80302 0.00186 0.80489 H 15 0.24401 0.00000 0.75332 0.00268 0.75599 ==================================================================== * Total * 0.00000 9.99999 31.92281 0.07720 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.92281 ( 99.7588% of 32) Natural Minimal Basis 41.92280 ( 99.8162% of 42) Natural Rydberg Basis 0.07720 ( 0.1838% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.99)2p( 3.28)3p( 0.01) C 2 [core]2s( 1.10)2p( 3.57) H 3 1s( 0.77) H 4 1s( 0.78) H 5 1s( 0.76) C 6 [core]2s( 1.10)2p( 3.57)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.77) H 9 1s( 0.78) C 10 [core]2s( 1.02)2p( 3.05)3p( 0.01)3d( 0.01) O 11 [core]2s( 1.69)2p( 5.05)3d( 0.01) H 12 1s( 0.53) H 13 1s( 0.81) H 14 1s( 0.80) H 15 1s( 0.75) 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 41.76647 0.23353 5 14 0 2 0 0 2 2 1.49 41.76647 0.23353 5 14 0 2 0 0 3 2 1.46 41.24567 0.75433 5 13 0 3 0 1 4 2 1.90 41.76647 0.23353 5 14 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.76649 ( 99.270% of 32) ================== ============================= Total Lewis 41.76647 ( 99.444% of 42) ----------------------------------------------------- Valence non-Lewis 0.18780 ( 0.447% of 42) Rydberg non-Lewis 0.04573 ( 0.109% of 42) ================== ============================= Total non-Lewis 0.23353 ( 0.556% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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) C 6 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. (2.00000) CR ( 1) C 10 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 5. (2.00000) CR ( 1) O 11 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 6. (1.98148) LP ( 1) O 11 s( 50.54%)p 0.98( 49.40%)d 0.00( 0.06%) 0.0000 0.7108 0.0130 -0.0008 0.0521 0.0047 0.5129 -0.0043 -0.4777 0.0043 -0.0017 0.0028 0.0181 0.0162 -0.0068 7. (1.96331) LP ( 2) O 11 s( 0.12%)p99.99( 99.78%)d 0.86( 0.10%) 0.0000 0.0341 0.0011 -0.0001 -0.0868 0.0015 0.6573 -0.0090 0.7470 -0.0101 0.0018 -0.0018 -0.0050 0.0162 0.0266 8. (1.98217) BD ( 1) C 1- C 2 ( 50.44%) 0.7102* C 1 s( 26.04%)p 2.84( 73.91%)d 0.00( 0.05%) 0.0000 0.5102 -0.0079 -0.0010 -0.7079 -0.0070 -0.4474 -0.0033 0.1939 -0.0132 0.0166 -0.0078 -0.0060 0.0059 -0.0090 ( 49.56%) 0.7040* C 2 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.05%) 0.0000 0.5390 -0.0042 -0.0039 0.6937 -0.0018 0.4390 0.0014 -0.1866 -0.0101 0.0169 -0.0067 -0.0045 0.0084 -0.0099 9. (1.98376) BD ( 1) C 1- C 6 ( 50.78%) 0.7126* C 1 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 0.5137 -0.0065 -0.0009 -0.0694 -0.0022 0.8118 0.0079 0.2676 -0.0121 -0.0025 -0.0008 0.0121 -0.0156 -0.0075 ( 49.22%) 0.7016* C 6 s( 28.68%)p 2.49( 71.27%)d 0.00( 0.05%) 0.0000 0.5355 -0.0056 -0.0039 0.0643 0.0002 -0.8019 0.0003 -0.2558 -0.0101 -0.0027 -0.0007 0.0110 -0.0179 -0.0085 10. (1.98007) BD ( 1) C 1- C 10 ( 50.52%) 0.7108* C 1 s( 25.65%)p 2.90( 74.30%)d 0.00( 0.05%) 0.0000 0.5064 -0.0061 -0.0006 0.6958 0.0094 -0.3743 -0.0046 0.3443 -0.0091 -0.0142 0.0132 -0.0070 0.0093 -0.0062 ( 49.48%) 0.7034* C 10 s( 29.71%)p 2.36( 70.23%)d 0.00( 0.06%) 0.0000 0.5451 -0.0033 -0.0035 -0.6676 0.0110 0.3832 -0.0051 -0.3310 -0.0059 -0.0166 0.0134 -0.0064 0.0068 -0.0047 11. (1.96963) BD ( 1) C 1- H 15 ( 62.42%) 0.7900* C 1 s( 21.95%)p 3.55( 77.96%)d 0.00( 0.09%) 0.0000 0.4682 0.0165 0.0022 0.0952 -0.0043 0.0018 0.0028 -0.8776 0.0159 -0.0002 -0.0066 0.0010 0.0011 0.0289 ( 37.58%) 0.6131* H 15 s(100.00%) 1.0000 0.0049 12. (1.99072) BD ( 1) C 2- H 3 ( 61.54%) 0.7845* C 2 s( 23.76%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4874 0.0004 0.0011 0.0612 -0.0150 -0.8194 -0.0001 -0.2935 0.0039 -0.0039 -0.0015 0.0162 -0.0223 -0.0099 ( 38.46%) 0.6202* H 3 s(100.00%) 1.0000 0.0008 13. (1.99118) BD ( 1) C 2- H 4 ( 61.35%) 0.7832* C 2 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4836 0.0029 0.0013 -0.1227 -0.0151 -0.0316 -0.0092 0.8653 -0.0013 0.0005 -0.0065 -0.0014 0.0007 0.0290 ( 38.65%) 0.6217* H 4 s(100.00%) 1.0000 0.0018 14. (1.98991) BD ( 1) C 2- H 5 ( 61.81%) 0.7862* C 2 s( 23.76%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4874 -0.0002 0.0010 -0.7063 -0.0047 0.3655 -0.0129 -0.3591 0.0055 -0.0175 0.0168 -0.0092 0.0116 -0.0072 ( 38.19%) 0.6180* H 5 s(100.00%) 1.0000 0.0005 15. (1.98978) BD ( 1) C 6- H 7 ( 62.45%) 0.7903* C 6 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 0.4930 0.0005 0.0010 0.7203 -0.0088 0.4477 0.0084 -0.1915 0.0052 0.0210 -0.0096 -0.0056 0.0113 -0.0124 ( 37.55%) 0.6128* H 7 s(100.00%) 1.0000 0.0015 16. (1.98985) BD ( 1) C 6- H 8 ( 61.43%) 0.7838* C 6 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 0.4871 0.0001 0.0011 -0.6789 0.0065 0.3926 0.0124 -0.3829 0.0064 -0.0175 0.0180 -0.0094 0.0110 -0.0062 ( 38.57%) 0.6211* H 8 s(100.00%) 1.0000 0.0005 17. (1.99099) BD ( 1) C 6- H 9 ( 61.11%) 0.7817* C 6 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 0.4823 0.0032 0.0013 -0.1219 -0.0007 0.0357 0.0189 0.8660 0.0003 -0.0004 -0.0074 0.0009 0.0000 0.0290 ( 38.89%) 0.6236* H 9 s(100.00%) 1.0000 0.0017 18. (1.99536) BD ( 1) C 10- O 11 ( 32.99%) 0.5743* C 10 s( 20.36%)p 3.90( 79.45%)d 0.01( 0.19%) 0.0000 0.4490 -0.0453 0.0017 0.7388 0.0349 0.4232 0.0186 -0.2605 -0.0144 0.0292 -0.0176 -0.0101 0.0182 -0.0168 ( 67.01%) 0.8186* O 11 s( 29.86%)p 2.34( 70.01%)d 0.00( 0.14%) 0.0000 0.5463 -0.0092 0.0035 -0.6615 -0.0057 -0.4307 0.0002 0.2773 -0.0015 0.0228 -0.0145 -0.0232 0.0028 -0.0095 19. (1.98940) BD ( 1) C 10- H 13 ( 60.20%) 0.7759* C 10 s( 24.84%)p 3.02( 75.06%)d 0.00( 0.10%) 0.0000 0.4982 0.0137 0.0012 -0.0094 0.0089 0.0231 -0.0093 0.8659 -0.0068 -0.0020 -0.0031 0.0005 0.0002 0.0320 ( 39.80%) 0.6309* H 13 s(100.00%) 1.0000 0.0061 20. (1.98928) BD ( 1) C 10- H 14 ( 60.43%) 0.7773* C 10 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 0.5020 0.0112 0.0013 0.0713 0.0084 -0.8190 0.0098 -0.2659 0.0095 -0.0026 0.0013 0.0154 -0.0255 -0.0114 ( 39.57%) 0.6291* H 14 s(100.00%) 1.0000 0.0052 21. (1.98959) BD ( 1) O 11- H 12 ( 73.79%) 0.8590* O 11 s( 19.48%)p 4.12( 80.34%)d 0.01( 0.19%) 0.0000 0.4409 -0.0187 -0.0021 0.7411 0.0332 -0.3429 0.0095 0.3679 -0.0031 -0.0249 0.0247 -0.0248 0.0042 -0.0041 ( 26.21%) 0.5120* H 12 s(100.00%) 1.0000 -0.0026 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01244) BD*( 1) C 1- C 2 ( 49.56%) 0.7040* C 1 s( 26.04%)p 2.84( 73.91%)d 0.00( 0.05%) 0.0000 -0.5102 0.0079 0.0010 0.7079 0.0070 0.4474 0.0033 -0.1939 0.0132 -0.0166 0.0078 0.0060 -0.0059 0.0090 ( 50.44%) -0.7102* C 2 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.05%) 0.0000 -0.5390 0.0042 0.0039 -0.6937 0.0018 -0.4390 -0.0014 0.1866 0.0101 -0.0169 0.0067 0.0045 -0.0084 0.0099 23. (0.01547) BD*( 1) C 1- C 6 ( 49.22%) 0.7016* C 1 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 -0.5137 0.0065 0.0009 0.0694 0.0022 -0.8118 -0.0079 -0.2676 0.0121 0.0025 0.0008 -0.0121 0.0156 0.0075 ( 50.78%) -0.7126* C 6 s( 28.68%)p 2.49( 71.27%)d 0.00( 0.05%) 0.0000 -0.5355 0.0056 0.0039 -0.0643 -0.0002 0.8019 -0.0003 0.2558 0.0101 0.0027 0.0007 -0.0110 0.0179 0.0085 24. (0.02663) BD*( 1) C 1- C 10 ( 49.48%) 0.7034* C 1 s( 25.65%)p 2.90( 74.30%)d 0.00( 0.05%) 0.0000 -0.5064 0.0061 0.0006 -0.6958 -0.0094 0.3743 0.0046 -0.3443 0.0091 0.0142 -0.0132 0.0070 -0.0093 0.0062 ( 50.52%) -0.7108* C 10 s( 29.71%)p 2.36( 70.23%)d 0.00( 0.06%) 0.0000 -0.5451 0.0033 0.0035 0.6676 -0.0110 -0.3832 0.0051 0.3310 0.0059 0.0166 -0.0134 0.0064 -0.0068 0.0047 25. (0.02088) BD*( 1) C 1- H 15 ( 37.58%) 0.6131* C 1 s( 21.95%)p 3.55( 77.96%)d 0.00( 0.09%) 0.0000 -0.4682 -0.0165 -0.0022 -0.0952 0.0043 -0.0018 -0.0028 0.8776 -0.0159 0.0002 0.0066 -0.0010 -0.0011 -0.0289 ( 62.42%) -0.7900* H 15 s(100.00%) -1.0000 -0.0049 26. (0.00614) BD*( 1) C 2- H 3 ( 38.46%) 0.6202* C 2 s( 23.76%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4874 -0.0004 -0.0011 -0.0612 0.0150 0.8194 0.0001 0.2935 -0.0039 0.0039 0.0015 -0.0162 0.0223 0.0099 ( 61.54%) -0.7845* H 3 s(100.00%) -1.0000 -0.0008 27. (0.00893) BD*( 1) C 2- H 4 ( 38.65%) 0.6217* C 2 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4836 -0.0029 -0.0013 0.1227 0.0151 0.0316 0.0092 -0.8653 0.0013 -0.0005 0.0065 0.0014 -0.0007 -0.0290 ( 61.35%) -0.7832* H 4 s(100.00%) -1.0000 -0.0018 28. (0.00547) BD*( 1) C 2- H 5 ( 38.19%) 0.6180* C 2 s( 23.76%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4874 0.0002 -0.0010 0.7063 0.0047 -0.3655 0.0129 0.3591 -0.0055 0.0175 -0.0168 0.0092 -0.0116 0.0072 ( 61.81%) -0.7862* H 5 s(100.00%) -1.0000 -0.0005 29. (0.00659) BD*( 1) C 6- H 7 ( 37.55%) 0.6128* C 6 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 -0.4930 -0.0005 -0.0010 -0.7203 0.0088 -0.4477 -0.0084 0.1915 -0.0052 -0.0210 0.0096 0.0056 -0.0113 0.0124 ( 62.45%) -0.7903* H 7 s(100.00%) -1.0000 -0.0015 30. (0.00542) BD*( 1) C 6- H 8 ( 38.57%) 0.6211* C 6 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0001 -0.0011 0.6789 -0.0065 -0.3926 -0.0124 0.3829 -0.0064 0.0175 -0.0180 0.0094 -0.0110 0.0062 ( 61.43%) -0.7838* H 8 s(100.00%) -1.0000 -0.0005 31. (0.00864) BD*( 1) C 6- H 9 ( 38.89%) 0.6236* C 6 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0032 -0.0013 0.1219 0.0007 -0.0357 -0.0189 -0.8660 -0.0003 0.0004 0.0074 -0.0009 0.0000 -0.0290 ( 61.11%) -0.7817* H 9 s(100.00%) -1.0000 -0.0017 32. (0.01184) BD*( 1) C 10- O 11 ( 67.01%) 0.8186* C 10 s( 20.36%)p 3.90( 79.45%)d 0.01( 0.19%) 0.0000 0.4490 -0.0453 0.0017 0.7388 0.0349 0.4232 0.0186 -0.2605 -0.0144 0.0292 -0.0176 -0.0101 0.0182 -0.0168 ( 32.99%) -0.5743* O 11 s( 29.86%)p 2.34( 70.01%)d 0.00( 0.14%) 0.0000 0.5463 -0.0092 0.0035 -0.6615 -0.0057 -0.4307 0.0002 0.2773 -0.0015 0.0228 -0.0145 -0.0232 0.0028 -0.0095 33. (0.02840) BD*( 1) C 10- H 13 ( 39.80%) 0.6309* C 10 s( 24.84%)p 3.02( 75.06%)d 0.00( 0.10%) 0.0000 -0.4982 -0.0137 -0.0012 0.0094 -0.0089 -0.0231 0.0093 -0.8659 0.0068 0.0020 0.0031 -0.0005 -0.0002 -0.0320 ( 60.20%) -0.7759* H 13 s(100.00%) -1.0000 -0.0061 34. (0.02612) BD*( 1) C 10- H 14 ( 39.57%) 0.6291* C 10 s( 25.21%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 -0.5020 -0.0112 -0.0013 -0.0713 -0.0084 0.8190 -0.0098 0.2659 -0.0095 0.0026 -0.0013 -0.0154 0.0255 0.0114 ( 60.43%) -0.7773* H 14 s(100.00%) -1.0000 -0.0052 35. (0.00485) BD*( 1) O 11- H 12 ( 26.21%) 0.5120* O 11 s( 19.48%)p 4.12( 80.34%)d 0.01( 0.19%) 0.0000 -0.4409 0.0187 0.0021 -0.7411 -0.0332 0.3429 -0.0095 -0.3679 0.0031 0.0249 -0.0247 0.0248 -0.0042 0.0041 ( 73.79%) -0.8590* H 12 s(100.00%) -1.0000 0.0026 36. (0.00347) RY ( 1) C 1 s( 5.27%)p16.68( 87.93%)d 1.29( 6.80%) 0.0000 0.0057 0.2286 -0.0204 0.0004 -0.6385 0.0003 -0.2685 0.0294 0.6314 -0.0667 -0.0263 0.0096 -0.0307 0.2486 37. (0.00216) RY ( 2) C 1 s( 2.04%)p43.06( 87.74%)d 5.02( 10.22%) 0.0000 0.0062 0.1423 -0.0099 -0.0070 0.5259 -0.0007 0.4900 0.0243 0.6001 0.1111 -0.1045 -0.0168 0.1170 0.2550 38. (0.00133) RY ( 3) C 1 s( 0.02%)p99.99( 90.50%)d99.99( 9.48%) 0.0000 -0.0037 -0.0031 0.0124 0.0020 -0.5129 -0.0034 0.7832 -0.0017 -0.1688 -0.1446 0.1299 -0.1146 0.2069 -0.0336 39. (0.00037) RY ( 4) C 1 s( 0.03%)p99.99( 3.40%)d99.99( 96.58%) 0.0000 0.0005 0.0155 -0.0042 -0.0190 0.1507 0.0022 -0.1002 -0.0009 0.0288 -0.9003 -0.2292 0.0512 0.3143 -0.0377 40. (0.00028) RY ( 5) C 1 s( 2.15%)p 1.54( 3.32%)d43.95( 94.53%) 0.0000 -0.0003 0.1466 -0.0051 -0.0059 0.0325 0.0101 -0.1580 0.0029 -0.0839 0.1768 0.4460 0.4220 0.7158 0.1569 41. (0.00025) RY ( 6) C 1 s( 77.57%)p 0.06( 4.31%)d 0.23( 18.11%) 0.0000 0.0013 0.8615 -0.1834 -0.0088 0.1149 -0.0043 0.0274 0.0065 -0.1704 -0.1378 0.2767 -0.0854 -0.2657 -0.0875 42. (0.00017) RY ( 7) C 1 s( 0.74%)p 5.20( 3.87%)d99.99( 95.38%) 0.0000 0.0004 0.0746 -0.0433 0.0005 0.0303 0.0237 -0.1924 -0.0009 -0.0160 0.1459 -0.0430 -0.8563 0.4426 -0.0390 43. (0.00012) RY ( 8) C 1 s( 18.30%)p 0.08( 1.40%)d 4.39( 80.30%) 0.0000 -0.0010 -0.2220 0.3657 -0.0167 0.1068 -0.0001 -0.0392 0.0050 -0.0272 -0.2565 0.5982 -0.2476 -0.2437 0.5086 44. (0.00009) RY ( 9) C 1 s( 25.92%)p 0.55( 14.15%)d 2.31( 59.93%) 45. (0.00002) RY (10) C 1 s( 67.93%)p 0.05( 3.65%)d 0.42( 28.43%) 46. (0.00232) RY ( 1) C 2 s( 0.00%)p 1.00( 89.43%)d 0.12( 10.57%) 0.0000 0.0016 0.0011 -0.0006 0.0127 0.5271 -0.0156 -0.7816 0.0012 0.0712 -0.1299 0.0286 -0.0138 0.2963 0.0057 47. (0.00183) RY ( 2) C 2 s( 5.34%)p15.50( 82.73%)d 2.24( 11.93%) 0.0000 -0.0096 0.2308 0.0023 -0.0052 -0.3254 -0.0039 -0.2843 -0.0156 -0.8002 0.0028 -0.2276 -0.1290 0.0333 0.2231 48. (0.00033) RY ( 3) C 2 s( 73.92%)p 0.15( 11.40%)d 0.20( 14.68%) 0.0000 -0.0038 0.8573 -0.0650 0.0051 -0.2220 0.0016 -0.0913 0.0062 0.2373 0.1230 0.1760 0.0727 0.1394 -0.2756 49. (0.00006) RY ( 4) C 2 s( 13.89%)p 6.10( 84.65%)d 0.11( 1.46%) 50. (0.00002) RY ( 5) C 2 s( 3.57%)p 2.26( 8.07%)d24.76( 88.36%) 51. (0.00001) RY ( 6) C 2 s( 2.05%)p 1.47( 3.01%)d46.25( 94.94%) 52. (0.00000) RY ( 7) C 2 s( 5.89%)p 1.34( 7.89%)d14.63( 86.21%) 53. (0.00000) RY ( 8) C 2 s( 0.74%)p 2.49( 1.83%)d99.99( 97.43%) 54. (0.00000) RY ( 9) C 2 s( 36.68%)p 0.22( 7.99%)d 1.51( 55.34%) 55. (0.00000) RY (10) C 2 s( 57.96%)p 0.06( 3.28%)d 0.67( 38.76%) 56. (0.00096) RY ( 1) H 3 s(100.00%) -0.0008 1.0000 57. (0.00131) RY ( 1) H 4 s(100.00%) -0.0018 1.0000 58. (0.00080) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 59. (0.00279) RY ( 1) C 6 s( 3.56%)p25.33( 90.24%)d 1.74( 6.20%) 0.0000 -0.0067 0.1885 0.0062 -0.0133 -0.8065 0.0011 0.3104 -0.0090 -0.3942 0.2072 -0.0269 0.1104 -0.0081 0.0781 60. (0.00214) RY ( 2) C 6 s( 5.39%)p15.67( 84.47%)d 1.88( 10.14%) 0.0000 -0.0083 0.2321 -0.0001 0.0131 0.5147 0.0054 0.4952 -0.0116 -0.5781 -0.2039 -0.0424 0.1506 0.0267 0.1861 61. (0.00044) RY ( 3) C 6 s( 51.90%)p 0.64( 33.21%)d 0.29( 14.89%) 0.0000 -0.0059 0.7188 -0.0475 0.0048 -0.0160 -0.0122 0.3394 0.0052 0.4653 -0.1359 0.0600 -0.1531 -0.0918 -0.3081 62. (0.00012) RY ( 4) C 6 s( 32.18%)p 1.78( 57.28%)d 0.33( 10.54%) 0.0000 0.0138 0.5263 -0.2113 -0.0099 0.1086 0.0133 -0.6552 0.0063 -0.3625 0.2401 -0.0107 0.0527 -0.1904 -0.0927 63. (0.00004) RY ( 5) C 6 s( 0.62%)p26.87( 16.67%)d99.99( 82.71%) 64. (0.00001) RY ( 6) C 6 s( 7.50%)p 0.96( 7.20%)d11.37( 85.29%) 65. (0.00001) RY ( 7) C 6 s( 2.34%)p 0.91( 2.14%)d40.76( 95.52%) 66. (0.00000) RY ( 8) C 6 s( 17.67%)p 0.08( 1.34%)d 4.58( 80.98%) 67. (0.00000) RY ( 9) C 6 s( 78.30%)p 0.03( 2.11%)d 0.25( 19.60%) 68. (0.00000) RY (10) C 6 s( 0.57%)p 9.91( 5.61%)d99.99( 93.82%) 69. (0.00127) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 70. (0.00081) RY ( 1) H 8 s(100.00%) -0.0005 1.0000 71. (0.00125) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 72. (0.00304) RY ( 1) C 10 s( 19.41%)p 3.70( 71.82%)d 0.45( 8.76%) 0.0000 0.0126 0.4376 0.0498 0.0242 -0.1139 0.0119 -0.8373 -0.0252 0.0538 0.2447 -0.0083 -0.0965 -0.0801 0.1094 73. (0.00212) RY ( 2) C 10 s( 0.90%)p94.99( 85.80%)d14.72( 13.29%) 0.0000 0.0168 0.0535 0.0767 0.0055 -0.3358 0.0210 0.1102 0.0025 0.8559 -0.0782 -0.3356 -0.0260 -0.0610 -0.0989 74. (0.00177) RY ( 3) C 10 s( 32.25%)p 0.95( 30.55%)d 1.15( 37.20%) 0.0000 -0.0098 0.5672 -0.0249 0.0053 0.4330 0.0276 0.3396 -0.0074 0.0433 0.0579 -0.0470 -0.1371 -0.5835 0.0847 75. (0.00152) RY ( 4) C 10 s( 1.15%)p 2.35( 2.71%)d83.52( 96.14%) 0.0000 -0.0029 0.1063 -0.0139 0.0038 0.0906 -0.0152 0.0119 -0.0262 -0.1333 -0.3616 -0.5445 -0.2667 0.3253 0.5977 76. (0.00048) RY ( 5) C 10 s( 13.90%)p 0.19( 2.69%)d 6.00( 83.40%) 0.0000 0.0106 0.3707 0.0392 0.0495 -0.1345 0.0228 -0.0241 -0.0119 0.0717 -0.7224 0.5023 0.2226 0.0932 0.0408 77. (0.00024) RY ( 6) C 10 s( 28.83%)p 0.24( 6.83%)d 2.23( 64.34%) 0.0000 -0.0039 0.4098 -0.3470 -0.0079 0.2565 -0.0076 0.0470 0.0130 0.0061 0.0682 -0.2093 0.0981 0.5549 -0.5267 78. (0.00011) RY ( 7) C 10 s( 12.24%)p 6.73( 82.39%)d 0.44( 5.37%) 0.0000 0.0208 0.3004 -0.1780 0.0109 -0.7676 0.0132 0.2667 -0.0068 -0.4041 0.1014 -0.1420 -0.0673 -0.1172 -0.0708 79. (0.00001) RY ( 8) C 10 s( 5.33%)p 1.66( 8.85%)d16.11( 85.82%) 80. (0.00000) RY ( 9) C 10 s( 5.17%)p 1.10( 5.68%)d17.24( 89.15%) 81. (0.00000) RY (10) C 10 s( 80.68%)p 0.04( 3.25%)d 0.20( 16.07%) 82. (0.00164) RY ( 1) O 11 s( 0.10%)p99.99( 95.70%)d39.96( 4.19%) 0.0000 -0.0002 0.0323 -0.0026 0.0015 0.1182 -0.0062 -0.6311 -0.0056 -0.7380 0.0802 0.1004 0.0494 -0.1033 -0.1109 83. (0.00138) RY ( 2) O 11 s( 16.81%)p 4.21( 70.81%)d 0.74( 12.38%) 0.0000 0.0001 0.4099 0.0106 -0.0009 0.4715 -0.0050 -0.4790 0.0035 0.5063 0.0772 -0.1163 -0.0913 -0.2747 0.1432 84. (0.00012) RY ( 3) O 11 s( 57.76%)p 0.69( 39.57%)d 0.05( 2.67%) 0.0000 -0.0038 0.7599 0.0069 -0.0028 0.2398 -0.0056 0.4739 0.0058 -0.3369 0.0256 -0.0512 -0.0562 0.0876 -0.1124 85. (0.00001) RY ( 4) O 11 s( 4.99%)p 1.42( 7.07%)d17.63( 87.95%) 86. (0.00001) RY ( 5) O 11 s( 36.74%)p 1.07( 39.13%)d 0.66( 24.13%) 87. (0.00001) RY ( 6) O 11 s( 3.72%)p 4.88( 18.13%)d21.03( 78.16%) 88. (0.00000) RY ( 7) O 11 s( 58.00%)p 0.20( 11.73%)d 0.52( 30.27%) 89. (0.00000) RY ( 8) O 11 s( 3.53%)p 1.42( 5.00%)d25.95( 91.47%) 90. (0.00000) RY ( 9) O 11 s( 14.58%)p 0.54( 7.88%)d 5.32( 77.55%) 91. (0.00000) RY (10) O 11 s( 3.79%)p 1.44( 5.46%)d23.92( 90.74%) 92. (0.00162) RY ( 1) H 12 s(100.00%) 0.0026 1.0000 93. (0.00229) RY ( 1) H 13 s(100.00%) -0.0061 1.0000 94. (0.00189) RY ( 1) H 14 s(100.00%) -0.0052 1.0000 95. (0.00270) RY ( 1) H 15 s(100.00%) -0.0049 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 =============================================================================== 6. LP ( 1) O 11 -- -- 133.3 85.7 -- -- -- -- 7. LP ( 2) O 11 -- -- 41.0 97.6 -- -- -- -- 10. BD ( 1) C 1- C 10 67.3 331.5 -- -- -- 113.7 150.4 1.4 18. BD ( 1) C 10- O 11 108.1 31.3 107.1 30.0 1.5 70.4 213.6 2.7 19. BD ( 1) C 10- H 13 3.7 174.8 2.1 142.9 2.2 -- -- -- 20. BD ( 1) C 10- H 14 107.0 271.9 107.8 274.1 2.3 -- -- -- 21. BD ( 1) O 11- H 12 64.1 332.5 65.8 335.3 3.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) O 11 24. BD*( 1) C 1- C 10 1.17 0.90 0.029 6. LP ( 1) O 11 33. BD*( 1) C 10- H 13 1.42 0.95 0.033 6. LP ( 1) O 11 34. BD*( 1) C 10- H 14 0.67 0.96 0.023 6. LP ( 1) O 11 72. RY ( 1) C 10 1.04 1.47 0.035 6. LP ( 1) O 11 92. RY ( 1) H 12 0.54 1.16 0.022 7. LP ( 2) O 11 33. BD*( 1) C 10- H 13 5.38 0.72 0.056 7. LP ( 2) O 11 34. BD*( 1) C 10- H 14 6.56 0.73 0.062 7. LP ( 2) O 11 75. RY ( 4) C 10 1.19 2.34 0.047 8. BD ( 1) C 1- C 2 29. BD*( 1) C 6- H 7 1.51 0.99 0.034 8. BD ( 1) C 1- C 2 32. BD*( 1) C 10- O 11 2.57 0.81 0.041 8. BD ( 1) C 1- C 2 60. RY ( 2) C 6 0.99 1.42 0.033 8. BD ( 1) C 1- C 2 74. RY ( 3) C 10 0.65 1.94 0.032 9. BD ( 1) C 1- C 6 26. BD*( 1) C 2- H 3 1.62 0.95 0.035 9. BD ( 1) C 1- C 6 34. BD*( 1) C 10- H 14 1.51 0.94 0.034 9. BD ( 1) C 1- C 6 46. RY ( 1) C 2 0.68 1.40 0.028 9. BD ( 1) C 1- C 6 72. RY ( 1) C 10 0.71 1.45 0.029 10. BD ( 1) C 1- C 10 28. BD*( 1) C 2- H 5 1.54 0.97 0.035 10. BD ( 1) C 1- C 10 30. BD*( 1) C 6- H 8 1.50 0.98 0.034 10. BD ( 1) C 1- C 10 35. BD*( 1) O 11- H 12 1.57 0.95 0.034 10. BD ( 1) C 1- C 10 46. RY ( 1) C 2 0.84 1.42 0.031 10. BD ( 1) C 1- C 10 59. RY ( 1) C 6 1.23 1.38 0.037 10. BD ( 1) C 1- C 10 83. RY ( 2) O 11 0.92 1.79 0.036 11. BD ( 1) C 1- H 15 27. BD*( 1) C 2- H 4 2.78 0.89 0.045 11. BD ( 1) C 1- H 15 31. BD*( 1) C 6- H 9 2.73 0.90 0.044 11. BD ( 1) C 1- H 15 32. BD*( 1) C 10- O 11 0.72 0.75 0.021 11. BD ( 1) C 1- H 15 33. BD*( 1) C 10- H 13 2.72 0.88 0.044 11. BD ( 1) C 1- H 15 73. RY ( 2) C 10 0.52 1.38 0.024 12. BD ( 1) C 2- H 3 23. BD*( 1) C 1- C 6 2.82 0.86 0.044 13. BD ( 1) C 2- H 4 25. BD*( 1) C 1- H 15 2.37 0.93 0.042 13. BD ( 1) C 2- H 4 37. RY ( 2) C 1 0.78 1.43 0.030 14. BD ( 1) C 2- H 5 24. BD*( 1) C 1- C 10 2.80 0.85 0.044 15. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 2 2.97 0.84 0.045 16. BD ( 1) C 6- H 8 24. BD*( 1) C 1- C 10 3.01 0.85 0.045 17. BD ( 1) C 6- H 9 25. BD*( 1) C 1- H 15 2.41 0.92 0.042 18. BD ( 1) C 10- O 11 22. BD*( 1) C 1- C 2 1.52 1.10 0.037 19. BD ( 1) C 10- H 13 25. BD*( 1) C 1- H 15 2.45 0.94 0.043 19. BD ( 1) C 10- H 13 36. RY ( 1) C 1 0.51 1.50 0.025 19. BD ( 1) C 10- H 13 82. RY ( 1) O 11 0.66 1.51 0.028 20. BD ( 1) C 10- H 14 23. BD*( 1) C 1- C 6 3.09 0.87 0.046 20. BD ( 1) C 10- H 14 37. RY ( 2) C 1 0.60 1.45 0.026 20. BD ( 1) C 10- H 14 82. RY ( 1) O 11 0.75 1.51 0.030 21. BD ( 1) O 11- H 12 24. BD*( 1) C 1- C 10 2.86 1.05 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18295 2. CR ( 1) C 2 2.00000 -10.17252 3. CR ( 1) C 6 2.00000 -10.16323 4. CR ( 1) C 10 2.00000 -10.22409 5. CR ( 1) O 11 2.00000 -19.13862 6. LP ( 1) O 11 1.98148 -0.50912 33(v),24(v),72(v),34(v) 92(v) 7. LP ( 2) O 11 1.96331 -0.28251 34(v),33(v),75(v) 8. BD ( 1) C 1- C 2 1.98217 -0.50102 32(v),29(v),60(v),74(v) 9. BD ( 1) C 1- C 6 1.98376 -0.49586 26(v),34(v),72(v),46(v) 10. BD ( 1) C 1- C 10 1.98007 -0.51216 35(v),28(v),30(v),59(v) 83(v),46(v) 11. BD ( 1) C 1- H 15 1.96963 -0.44220 27(v),31(v),33(v),32(v) 73(v) 12. BD ( 1) C 2- H 3 1.99072 -0.45821 23(v) 13. BD ( 1) C 2- H 4 1.99118 -0.45738 25(v),37(v) 14. BD ( 1) C 2- H 5 1.98991 -0.45698 24(v) 15. BD ( 1) C 6- H 7 1.98978 -0.44599 22(v) 16. BD ( 1) C 6- H 8 1.98985 -0.45018 24(v) 17. BD ( 1) C 6- H 9 1.99099 -0.44951 25(v) 18. BD ( 1) C 10- O 11 1.99536 -0.70656 22(v) 19. BD ( 1) C 10- H 13 1.98940 -0.47263 25(v),82(v),36(v) 20. BD ( 1) C 10- H 14 1.98928 -0.47223 23(v),82(v),37(v) 21. BD ( 1) O 11- H 12 1.98959 -0.65229 24(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01244 0.39469 23. BD*( 1) C 1- C 6 0.01547 0.39768 24. BD*( 1) C 1- C 10 0.02663 0.39549 25. BD*( 1) C 1- H 15 0.02088 0.46868 26. BD*( 1) C 2- H 3 0.00614 0.45867 27. BD*( 1) C 2- H 4 0.00893 0.45235 28. BD*( 1) C 2- H 5 0.00547 0.46216 29. BD*( 1) C 6- H 7 0.00659 0.48424 30. BD*( 1) C 6- H 8 0.00542 0.46542 31. BD*( 1) C 6- H 9 0.00864 0.45639 32. BD*( 1) C 10- O 11 0.01184 0.30768 33. BD*( 1) C 10- H 13 0.02840 0.43952 34. BD*( 1) C 10- H 14 0.02612 0.44696 35. BD*( 1) O 11- H 12 0.00485 0.43714 36. RY ( 1) C 1 0.00347 1.02421 37. RY ( 2) C 1 0.00216 0.97648 38. RY ( 3) C 1 0.00133 0.88057 39. RY ( 4) C 1 0.00037 2.03719 40. RY ( 5) C 1 0.00028 1.94664 41. RY ( 6) C 1 0.00025 1.79038 42. RY ( 7) C 1 0.00017 2.10648 43. RY ( 8) C 1 0.00012 2.43139 44. RY ( 9) C 1 0.00009 2.15584 45. RY (10) C 1 0.00002 3.48458 46. RY ( 1) C 2 0.00232 0.90719 47. RY ( 2) C 2 0.00183 0.93892 48. RY ( 3) C 2 0.00033 1.47641 49. RY ( 4) C 2 0.00006 0.88165 50. RY ( 5) C 2 0.00002 1.80644 51. RY ( 6) C 2 0.00001 1.83939 52. RY ( 7) C 2 0.00000 1.95880 53. RY ( 8) C 2 0.00000 2.12741 54. RY ( 9) C 2 0.00000 2.67080 55. RY (10) C 2 0.00000 3.16675 56. RY ( 1) H 3 0.00096 0.67179 57. RY ( 1) H 4 0.00131 0.67767 58. RY ( 1) H 5 0.00080 0.66924 59. RY ( 1) C 6 0.00279 0.86805 60. RY ( 2) C 6 0.00214 0.91928 61. RY ( 3) C 6 0.00044 1.27383 62. RY ( 4) C 6 0.00012 1.15253 63. RY ( 5) C 6 0.00004 1.80253 64. RY ( 6) C 6 0.00001 1.83792 65. RY ( 7) C 6 0.00001 1.97824 66. RY ( 8) C 6 0.00000 2.48809 67. RY ( 9) C 6 0.00000 3.45894 68. RY (10) C 6 0.00000 2.07716 69. RY ( 1) H 7 0.00127 0.69151 70. RY ( 1) H 8 0.00081 0.67713 71. RY ( 1) H 9 0.00125 0.68763 72. RY ( 1) C 10 0.00304 0.95901 73. RY ( 2) C 10 0.00212 0.94172 74. RY ( 3) C 10 0.00177 1.43708 75. RY ( 4) C 10 0.00152 2.05988 76. RY ( 5) C 10 0.00048 2.07461 77. RY ( 6) C 10 0.00024 2.14446 78. RY ( 7) C 10 0.00011 0.83194 79. RY ( 8) C 10 0.00001 1.85465 80. RY ( 9) C 10 0.00000 2.07238 81. RY (10) C 10 0.00000 3.78204 82. RY ( 1) O 11 0.00164 1.03752 83. RY ( 2) O 11 0.00138 1.28140 84. RY ( 3) O 11 0.00012 1.78244 85. RY ( 4) O 11 0.00001 1.79547 86. RY ( 5) O 11 0.00001 2.22319 87. RY ( 6) O 11 0.00001 1.83220 88. RY ( 7) O 11 0.00000 2.76060 89. RY ( 8) O 11 0.00000 2.09907 90. RY ( 9) O 11 0.00000 2.20604 91. RY (10) O 11 0.00000 2.09317 92. RY ( 1) H 12 0.00162 0.64917 93. RY ( 1) H 13 0.00229 0.66062 94. RY ( 1) H 14 0.00189 0.65681 95. RY ( 1) H 15 0.00270 0.67261 ------------------------------- Total Lewis 41.76647 ( 99.4440%) Valence non-Lewis 0.18780 ( 0.4471%) Rydberg non-Lewis 0.04573 ( 0.1089%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 END BOND S 1 2 S 1 6 S 1 10 S 1 15 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 S 10 14 S 11 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2156925 words of 99960565 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 8 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.23353, f(w)=0.85218 converged after 42 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.23353 0.00922 0.85218 0.89598 0.89599 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 11. O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 89.63 2 (2) 1.20 C 10- O 11, ( C 10- H 13), ( O 11), H 13 3 1.12 C 10- O 11, ( C 10- H 14), ( O 11), H 14 4 0.58 ( C 1- C 2), C 1- C 10, ( C 10- O 11), O 11 5 0.55 C 1- C 2, ( C 1- H 15), ( C 2- H 4), H 4 6 0.54 C 1- C 6, ( C 1- H 15), ( C 6- H 9), H 9 7 0.47 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 8 0.46 ( C 1- C 6), C 1- C 10, ( C 10- H 14), C 6 9 0.44 C 1- C 10, ( C 1- H 15), ( C 10- H 13), H 15 10 0.41 ( C 1- C 10), C 10- O 11, ( O 11- H 12), C 1 11 0.41 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 12 0.40 C 1- C 6, ( C 1- C 10), ( C 6- H 8), C 10 13 0.40 C 1- C 2, ( C 1- C 10), ( C 2- H 5), C 10 14 0.39 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 15 0.35 C 1- C 6, ( C 1- H 15), ( C 6- H 9), H 15 16 0.35 C 1- C 2, ( C 1- H 15), ( C 2- H 4), H 15 17 0.33 C 1- C 10, ( C 1- H 15), ( C 10- H 13), H 13 18 0.32 C 1- C 2, ( C 1- C 10), ( C 2- H 5), H 5 19 0.32 C 1- C 6, ( C 1- C 10), ( C 6- H 8), H 8 20 0.32 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 21 0.30 ( C 1- C 10), C 10- O 11, ( O 11- H 12), H 12 22 0.29 ( C 1- C 6), C 1- C 10, ( C 10- H 14), H 14 23 0.23 ( C 1- C 10), C 10- O 11, C 1, ( O 11) 24 0.19 ( C 1- C 2), C 1- C 10, ( C 10- O 11), C 2 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0064 1.0086 0.0000 0.0000 0.0000 1.0085 0.0000 0.0000 0.0000 c --- 0.9759 0.0000 0.0000 0.0000 0.9693 0.0000 0.0000 0.0000 i --- 0.0327 0.0000 0.0000 0.0000 0.0393 0.0000 0.0000 0.0000 2. C t 1.0086 0.0066 0.9920 0.9910 0.9928 0.0000 0.0000 0.0000 0.0000 c 0.9759 --- 0.7631 0.7662 0.7583 0.0000 0.0000 0.0000 0.0000 i 0.0327 --- 0.2289 0.2249 0.2344 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9920 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7631 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2289 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9910 0.0000 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7662 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2249 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9928 0.0000 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7583 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2344 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0085 0.0000 0.0000 0.0000 0.0000 0.0085 0.9921 0.9928 0.9911 c 0.9693 0.0000 0.0000 0.0000 0.0000 --- 0.7450 0.7659 0.7709 i 0.0393 0.0000 0.0000 0.0000 0.0000 --- 0.2470 0.2269 0.2202 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0032 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7450 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 0.0000 0.0032 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7659 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9911 0.0000 0.0000 0.0054 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7709 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2202 0.0000 0.0000 --- 10. C t 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.9991 0.0000 0.0000 0.0000 0.0000 0.9745 c 0.9661 0.0000 0.0000 0.0000 0.0000 0.7325 i 0.0329 0.0000 0.0000 0.0000 0.0000 0.2420 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0080 1.0249 0.0000 0.9803 0.9812 0.0000 c --- 0.6548 0.0000 0.7804 0.7766 0.0000 i --- 0.3701 0.0000 0.1999 0.2046 0.0000 11. O t 1.0249 1.9804 0.9929 0.0000 0.0000 0.0000 c 0.6548 --- 0.5205 0.0000 0.0000 0.0000 i 0.3701 --- 0.4724 0.0000 0.0000 0.0000 12. H t 0.0000 0.9929 0.0030 0.0000 0.0000 0.0000 c 0.0000 0.5205 --- 0.0000 0.0000 0.0000 i 0.0000 0.4724 --- 0.0000 0.0000 0.0000 13. H t 0.9803 0.0000 0.0000 0.0153 0.0000 0.0000 c 0.7804 0.0000 0.0000 --- 0.0000 0.0000 i 0.1999 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.9812 0.0000 0.0000 0.0000 0.0142 0.0000 c 0.7766 0.0000 0.0000 0.0000 --- 0.0000 i 0.2046 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9906 3.6438 0.3469 2. C 3.9844 3.2635 0.7209 3. H 0.9920 0.7631 0.2289 4. H 0.9910 0.7662 0.2249 5. H 0.9928 0.7583 0.2344 6. C 3.9845 3.2510 0.7334 7. H 0.9921 0.7450 0.2470 8. H 0.9928 0.7659 0.2269 9. H 0.9911 0.7709 0.2202 10. C 3.9855 3.1780 0.8076 11. O 2.0178 1.1753 0.8425 12. H 0.9929 0.5205 0.4724 13. H 0.9803 0.7804 0.1999 14. H 0.9812 0.7766 0.2046 15. H 0.9745 0.7325 0.2420 $NRTSTR STR ! Wgt = 89.63% LONE 11 2 END BOND S 1 2 S 1 6 S 1 10 S 1 15 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 S 10 14 S 11 12 END END $END Maximum scratch memory used by NBO was 2304811 words Maximum scratch memory used by G09NBO was 54325 words Read Unf file /scratch/webmo-13362/114010/Gau-9824.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H10O isobutanol NAtoms= 15 NBasis= 95 NBsUse= 95 ICharg= 0 Multip= 1 NE= 42 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= 15 LenBuf= 4000 N= 15 0 0 0 0 Recovered energy= -233.662359513 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H10O isobutanol\\0,1\C\C,1,1.534675207\H,2,1.096849013,1,111.710975 1\H,2,1.098038101,1,111.1134673,3,120.4187725,0\H,2,1.095796805,1,110. 8539947,3,-120.1715638,0\C,1,1.534221778,2,111.6580154,3,177.7606619,0 \H,6,1.093461013,1,110.8596046,2,179.4117426,0\H,6,1.096380123,1,110.9 798723,2,-59.9793671,0\H,6,1.098525662,1,110.765984,2,59.53246693,0\C, 1,1.529269769,2,110.3044158,3,-57.87501087,0\O,10,1.424927828,1,108.71 9322,2,174.4587093,0\H,11,0.968651781,10,107.9485787,1,176.5983137,0\H ,10,1.104111603,1,109.3483572,2,-64.16099663,0\H,10,1.102902333,1,109. 5295939,2,53.23932986,0\H,1,1.099546983,2,108.4963893,3,58.52455554,0\ \Version=EM64L-G09RevD.01\State=1-A\HF=-233.6623595\RMSD=4.863e-09\Dip ole=0.2329591,0.4570513,0.2473726\Quadrupole=-0.0158956,1.5957776,-1.5 79882,1.6361678,-0.67919,-1.8529601\PG=C01 [X(C4H10O1)]\\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:37:39 2017.