Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152754/Gau-30696.inp" -scrdir="/scratch/webmo-13362/152754/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30697. 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 3-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; --------- C4H9O(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 Variables: B1 1.46995 B2 1.69191 B3 0.98137 B4 1.08624 B5 1.08768 B6 1.4928 B7 1.09225 B8 1.09312 B9 1.09938 B10 1.49563 B11 1.09907 B12 1.0938 B13 1.09427 A1 55.89572 A2 110.99998 A3 119.81479 A4 119.69151 A5 119.79635 A6 112.34161 A7 111.48921 A8 107.07262 A9 119.94907 A10 107.00743 A11 111.5342 A12 113.29314 D1 101.27478 D2 101.08797 D3 -106.0679 D4 -92.84793 D5 21.97774 D6 145.91248 D7 -96.43474 D8 97.6388 D9 101.85846 D10 -141.2271 D11 -16.07635 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 1.469952 3 8 0 1.400930 0.000000 0.948653 4 1 0 1.792573 -0.898505 0.997526 5 1 0 -0.181251 0.924870 2.010029 6 1 0 -0.261520 -0.907965 2.008715 7 6 0 -0.064365 1.293849 -0.741801 8 1 0 0.272223 2.137457 -0.135128 9 1 0 0.508527 1.251170 -1.671799 10 1 0 -1.118393 1.463251 -1.004394 11 6 0 -0.172264 -1.284422 -0.746666 12 1 0 -1.214404 -1.316906 -1.094291 13 1 0 0.465642 -1.321412 -1.634416 14 1 0 -0.010338 -2.170888 -0.125875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469952 0.000000 3 O 1.691907 1.494777 0.000000 4 H 2.239573 2.060053 0.981369 0.000000 5 H 2.220012 1.086241 2.117829 2.871558 0.000000 6 H 2.219849 1.087685 2.170684 2.289518 1.834593 7 C 1.492802 2.563209 2.584332 3.358556 2.778917 8 H 2.158955 2.686840 2.649015 3.579306 2.505534 9 H 2.149171 3.419740 3.037857 3.659941 3.760069 10 H 2.097788 3.084526 3.507490 4.249623 3.202318 11 C 1.495635 2.567647 2.645522 2.655508 3.532764 12 H 2.099165 3.127997 3.570411 3.686824 3.966078 13 H 2.152735 3.405885 3.048465 2.977702 4.329692 14 H 2.174559 2.694351 2.803399 2.476182 3.764973 6 7 8 9 10 6 H 0.000000 7 C 3.528767 0.000000 8 H 3.762384 1.092253 0.000000 9 H 4.336014 1.093125 1.789609 0.000000 10 H 3.928833 1.099376 1.773129 1.771235 0.000000 11 C 2.782411 2.580532 3.504397 2.783625 2.917411 12 H 3.271677 2.874523 3.881066 3.145953 2.783267 13 H 3.737928 2.813763 3.774791 2.573210 3.265033 14 H 2.492899 3.519473 4.317611 3.790723 3.899558 11 12 13 14 11 C 0.000000 12 H 1.099070 0.000000 13 H 1.093797 1.764741 0.000000 14 H 1.094269 1.765472 1.795511 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 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 0.250000 0.001373 0.159921 2 6 0 -1.098536 -0.088602 0.737948 3 8 0 -1.168443 -0.115090 -0.754958 4 1 0 -1.431806 0.761631 -1.108631 5 1 0 -1.455881 -1.036435 1.130168 6 1 0 -1.556448 0.794794 1.177251 7 6 0 1.049729 -1.240835 -0.054112 8 1 0 0.422767 -2.133291 -0.112929 9 1 0 1.675651 -1.165229 -0.947100 10 1 0 1.715355 -1.349762 0.814049 11 6 0 0.909064 1.335151 0.006321 12 1 0 1.633378 1.432266 0.827231 13 1 0 1.471204 1.399788 -0.929742 14 1 0 0.211780 2.174436 0.088901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1647424 5.0157971 3.6941861 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 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 **** 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 **** 11 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 **** 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 **** There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.0661358739 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 93 RedAO= T EigKep= 4.05D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 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=10516428. 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) = -232.754324856 A.U. after 13 cycles NFock= 13 Conv=0.78D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.45708 -10.50008 -10.47595 -10.38909 -10.37796 Alpha occ. eigenvalues -- -1.32204 -1.02927 -0.93201 -0.90700 -0.79788 Alpha occ. eigenvalues -- -0.75548 -0.69707 -0.66129 -0.65193 -0.61786 Alpha occ. eigenvalues -- -0.59729 -0.58364 -0.58167 -0.56948 -0.54396 Alpha virt. eigenvalues -- -0.22456 -0.16148 -0.12173 -0.07277 -0.05305 Alpha virt. eigenvalues -- -0.04533 -0.03186 -0.01736 -0.00795 0.00061 Alpha virt. eigenvalues -- 0.00935 0.02350 0.09765 0.11147 0.27404 Alpha virt. eigenvalues -- 0.29431 0.30478 0.32577 0.34870 0.37426 Alpha virt. eigenvalues -- 0.43583 0.49465 0.51050 0.52493 0.55681 Alpha virt. eigenvalues -- 0.59432 0.60564 0.62913 0.67709 0.69456 Alpha virt. eigenvalues -- 0.70904 0.71460 0.74046 0.74675 0.75128 Alpha virt. eigenvalues -- 0.79245 0.79918 0.83115 0.92772 1.02821 Alpha virt. eigenvalues -- 1.11713 1.14004 1.20686 1.25933 1.36997 Alpha virt. eigenvalues -- 1.43591 1.49624 1.57180 1.64052 1.69258 Alpha virt. eigenvalues -- 1.72809 1.77172 1.80160 1.87441 1.91468 Alpha virt. eigenvalues -- 1.97389 1.99165 2.01851 2.05715 2.12068 Alpha virt. eigenvalues -- 2.15116 2.19977 2.24250 2.25631 2.47165 Alpha virt. eigenvalues -- 2.53996 2.56184 2.60715 3.50702 3.95998 Alpha virt. eigenvalues -- 4.05228 4.07926 4.30639 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.45708 -10.50008 -10.47595 -10.38909 -10.37796 1 1 C 1S 0.00003 0.99321 -0.00684 -0.00134 -0.00125 2 2S -0.00017 0.04963 -0.00042 -0.00017 -0.00014 3 2PX -0.00002 -0.00102 0.00026 -0.00005 -0.00009 4 2PY 0.00001 0.00000 0.00002 -0.00026 0.00024 5 2PZ -0.00004 -0.00051 -0.00021 0.00004 0.00006 6 3S -0.00076 -0.02156 0.00370 0.00361 0.00348 7 3PX -0.00010 0.00386 -0.00292 0.00097 0.00144 8 3PY -0.00041 0.00038 -0.00018 0.00313 -0.00286 9 3PZ 0.00046 0.00096 0.00141 -0.00037 -0.00052 10 4XX 0.00033 -0.00861 -0.00043 -0.00021 -0.00025 11 4YY 0.00008 -0.00848 -0.00007 -0.00044 -0.00041 12 4ZZ 0.00021 -0.00869 -0.00004 -0.00013 -0.00013 13 4XY 0.00001 0.00000 -0.00002 -0.00014 0.00017 14 4XZ 0.00012 -0.00023 0.00017 0.00002 0.00004 15 4YZ 0.00002 -0.00002 0.00001 0.00005 -0.00006 16 2 C 1S 0.00000 0.00662 0.99291 -0.00001 -0.00002 17 2S 0.00006 0.00009 0.04942 -0.00027 -0.00031 18 2PX -0.00005 -0.00005 0.00020 -0.00009 -0.00009 19 2PY -0.00005 0.00000 0.00008 -0.00008 0.00006 20 2PZ -0.00024 0.00001 -0.00123 0.00003 0.00003 21 3S -0.00151 0.00647 -0.01613 0.00085 0.00110 22 3PX 0.00006 0.00249 -0.00157 0.00043 0.00047 23 3PY 0.00043 0.00003 -0.00007 -0.00025 0.00027 24 3PZ 0.00061 -0.00090 0.00175 -0.00026 -0.00037 25 4XX 0.00002 -0.00046 -0.00907 -0.00003 -0.00004 26 4YY 0.00001 -0.00005 -0.00898 -0.00007 -0.00007 27 4ZZ 0.00040 -0.00024 -0.00897 -0.00008 -0.00007 28 4XY -0.00002 -0.00003 -0.00001 -0.00004 0.00004 29 4XZ 0.00007 0.00019 -0.00020 -0.00006 -0.00005 30 4YZ 0.00001 0.00003 0.00000 0.00003 -0.00004 31 3 O 1S 0.99278 -0.00015 -0.00009 -0.00002 -0.00002 32 2S 0.02600 -0.00050 -0.00012 -0.00007 -0.00008 33 2PX 0.00004 -0.00006 0.00010 -0.00007 -0.00008 34 2PY 0.00092 -0.00002 0.00002 -0.00003 0.00003 35 2PZ 0.00050 0.00009 -0.00010 -0.00003 -0.00002 36 3S 0.01144 0.00369 0.00221 -0.00005 -0.00004 37 3PX 0.00018 0.00170 -0.00067 0.00008 0.00013 38 3PY -0.00011 0.00034 -0.00007 -0.00002 -0.00003 39 3PZ 0.00022 -0.00004 0.00040 -0.00004 -0.00011 40 4XX -0.00799 -0.00033 -0.00010 -0.00008 -0.00006 41 4YY -0.00804 -0.00026 0.00004 -0.00004 -0.00009 42 4ZZ -0.00812 -0.00059 -0.00079 -0.00008 -0.00011 43 4XY 0.00001 -0.00002 -0.00002 0.00000 -0.00003 44 4XZ -0.00002 -0.00010 -0.00016 0.00001 0.00000 45 4YZ -0.00002 -0.00005 -0.00003 -0.00003 0.00003 46 4 H 1S 0.00041 -0.00027 -0.00011 -0.00007 0.00006 47 2S -0.00117 0.00005 0.00026 0.00011 -0.00002 48 5 H 1S 0.00015 -0.00022 -0.00009 -0.00002 -0.00006 49 2S 0.00022 -0.00012 0.00234 -0.00003 0.00008 50 6 H 1S 0.00002 -0.00019 -0.00012 -0.00004 -0.00003 51 2S -0.00001 -0.00002 0.00229 0.00007 -0.00001 52 7 C 1S 0.00002 0.00100 -0.00010 -0.00045 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3PZ -0.01765 0.11157 0.50258 0.01632 0.33782 61 4XX 0.18517 0.13558 0.01436 -0.16931 0.10526 62 4YY -0.20503 0.03478 0.11225 -0.41009 -0.02653 63 4ZZ 0.02311 -0.16960 -0.12074 0.55004 -0.13427 64 4XY 0.26964 0.27759 -0.25295 -0.16569 -0.55926 65 4XZ 0.28931 -0.12290 0.69997 0.09544 -0.11580 66 4YZ -0.04220 0.10949 0.09584 -0.08951 0.07823 67 8 H 1S -0.15516 -0.26277 0.02683 0.43337 0.15812 68 2S -0.06534 0.01086 -0.03387 0.02572 -0.05807 69 9 H 1S 0.11385 -0.01948 0.49921 -0.20095 -0.12759 70 2S 0.00085 0.06376 0.00946 0.00733 0.07937 71 10 H 1S -0.19686 0.12355 -0.41745 -0.29341 -0.11234 72 2S 0.09302 -0.07490 -0.01940 0.03756 -0.11353 73 11 C 1S -0.00996 0.03183 0.00020 0.00323 0.04981 74 2S -0.02574 0.30932 -0.01407 -0.09461 0.34127 75 2PX -0.04230 0.04770 0.01328 -0.02107 0.05440 76 2PY 0.00125 0.04878 -0.02107 0.04624 0.12575 77 2PZ 0.00965 0.05443 0.07584 0.02762 -0.01168 78 3S 0.22994 -1.73731 0.01928 -0.05094 -2.37708 79 3PX -0.42125 0.79377 0.15098 -0.23349 0.51016 80 3PY 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0.07970 -0.29556 -0.09294 0.10802 67 8 H 1S 0.41053 0.05331 0.08544 0.18904 0.17077 68 2S -0.34643 -0.13272 -0.09670 0.22928 -0.03820 69 9 H 1S -0.23090 -0.42590 0.09654 -0.11839 -0.06550 70 2S 0.00635 0.06983 -0.03442 0.05347 0.07177 71 10 H 1S -0.21134 0.21492 -0.28038 -0.05151 0.02481 72 2S 0.03895 -0.07863 0.09265 0.02479 -0.03550 73 11 C 1S 0.01108 0.00001 0.00596 0.05129 -0.02255 74 2S 0.10058 0.08982 0.02593 0.12262 0.06069 75 2PX 0.01344 -0.02209 0.00437 0.11122 -0.07236 76 2PY -0.03396 -0.03060 0.01552 0.18480 -0.12167 77 2PZ 0.02660 -0.01632 -0.04330 -0.01506 0.01318 78 3S -0.59739 -0.21601 -0.41852 -1.37310 0.34223 79 3PX -0.01121 -0.16358 0.12301 0.59796 -0.10297 80 3PY 0.51589 0.22160 0.10841 0.42438 -0.24682 81 3PZ -0.22041 0.18376 -0.05588 -0.03738 0.02377 82 4XX 0.13626 0.19358 -0.09676 0.08534 0.08235 83 4YY -0.43001 -0.12193 -0.07085 -0.42421 -0.07050 84 4ZZ 0.31130 -0.09987 0.19306 0.43221 -0.07376 85 4XY 0.17088 0.07770 0.02859 -0.17919 0.44720 86 4XZ 0.03531 0.35196 -0.44291 0.17528 -0.11995 87 4YZ 0.07376 0.20031 -0.19467 0.16905 -0.13011 88 12 H 1S -0.11143 -0.20573 0.21494 -0.15816 0.02249 89 2S 0.10217 0.02733 -0.11537 0.09153 -0.00333 90 13 H 1S -0.14806 0.23396 -0.28316 -0.02914 -0.05881 91 2S -0.05444 0.02544 0.11524 0.00011 0.04035 92 14 H 1S 0.24163 0.00261 0.08878 0.17457 0.17122 93 2S -0.29102 -0.08291 0.03724 0.15601 -0.04319 86 87 88 89 90 V V V V V Eigenvalues -- 2.53996 2.56184 2.60715 3.50702 3.95998 1 1 C 1S 0.01043 0.00679 0.06317 -0.07527 0.28196 2 2S 0.54373 -0.15478 0.24286 0.69793 -1.23481 3 2PX -0.04657 0.06670 0.32195 0.07938 -0.04606 4 2PY 0.10962 0.30472 -0.04237 0.02205 -0.00693 5 2PZ 0.14457 -0.05052 0.03333 0.07839 -0.00223 6 3S -0.87146 0.08608 -1.28570 -0.37607 -1.58220 7 3PX 1.17370 -0.20173 1.54612 0.08268 0.42562 8 3PY 0.64558 0.97637 -0.07577 -0.32446 -0.00718 9 3PZ 0.34123 -0.14271 -0.09007 0.38156 0.19601 10 4XX -0.10665 -0.21877 -0.60750 -0.34069 0.90557 11 4YY 0.24944 0.18584 0.72737 -0.38443 0.81396 12 4ZZ -0.22118 0.06409 -0.01669 -0.33332 1.01425 13 4XY 0.37052 0.90011 -0.29322 0.00170 -0.00036 14 4XZ -0.79989 0.37131 -0.10014 -0.11282 -0.00405 15 4YZ -0.20409 -0.25522 0.04094 0.01526 0.00364 16 2 C 1S 0.00845 -0.00044 0.02345 -0.08096 0.12017 17 2S -0.17846 0.06168 -0.15383 0.61010 -0.85085 18 2PX -0.12270 0.11658 0.27853 0.03071 -0.04069 19 2PY -0.00287 0.02101 0.01863 -0.00917 -0.00687 20 2PZ 0.02621 0.05995 0.39756 0.13011 -0.00613 21 3S 0.71619 -0.24522 0.14673 -0.94848 -0.07859 22 3PX -0.01493 0.16720 0.57605 0.00829 0.26703 23 3PY -0.16255 -0.29090 0.19772 0.13172 0.01236 24 3PZ -0.26219 0.16200 0.33638 0.47035 -0.00756 25 4XX -0.40813 0.25993 0.61867 -0.27442 0.39838 26 4YY 0.15946 0.01113 0.16022 -0.38365 0.52290 27 4ZZ 0.31833 -0.28609 -0.68148 -0.28300 0.53775 28 4XY 0.14188 0.43980 -0.06713 0.01189 -0.00492 29 4XZ 0.30557 -0.15726 -0.28312 0.02481 0.02281 30 4YZ -0.11480 -0.30881 0.00862 0.01808 0.01572 31 3 O 1S -0.01417 -0.01376 -0.06686 -0.51096 -0.14868 32 2S 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-0.00801 -0.04374 0.02206 -0.02415 0.25433 53 2S 0.01531 0.08190 -0.06809 0.26103 -1.59060 54 2PX -0.04337 -0.13727 0.08036 -0.05536 0.00221 55 2PY 0.04811 0.22235 -0.12918 0.05585 -0.02015 56 2PZ -0.00479 0.04454 -0.04362 -0.03200 -0.01041 57 3S 0.28997 0.85056 -0.33597 -0.04751 -0.81185 58 3PX -0.23083 -0.24171 -0.06380 0.14402 -0.15780 59 3PY -0.06083 0.46818 -0.40666 -0.05453 0.11119 60 3PZ 0.10732 0.05378 0.03441 0.05728 -0.03011 61 4XX 0.04008 -0.24166 0.01299 -0.12613 1.00098 62 4YY -0.09722 0.47610 -0.11214 -0.07940 0.92633 63 4ZZ 0.04299 -0.32519 0.13094 -0.08655 1.00005 64 4XY -0.09858 -0.32455 0.34497 -0.03135 0.04601 65 4XZ 0.09508 0.00970 0.03098 -0.03399 -0.00802 66 4YZ 0.03440 0.06695 -0.06384 -0.01383 -0.03433 67 8 H 1S 0.05157 -0.01289 -0.09495 0.06558 -0.08543 68 2S -0.11823 0.05627 -0.09627 -0.02895 0.20790 69 9 H 1S 0.02328 0.09212 -0.02690 0.00240 -0.10936 70 2S 0.09369 -0.06795 0.07691 0.02897 0.26895 71 10 H 1S -0.10496 0.06185 -0.01758 0.02771 -0.08082 72 2S 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1S 0.03476 -0.06402 -0.09647 0.00617 -0.10593 93 2S -0.11652 -0.00076 -0.09996 0.06945 0.26528 91 92 93 V V V Eigenvalues -- 4.05228 4.07926 4.30639 1 1 C 1S 0.00072 -0.01577 -0.43721 2 2S -0.13324 0.09004 2.21177 3 2PX -0.13557 0.03254 0.04302 4 2PY -0.03512 -0.15185 0.00782 5 2PZ 0.09104 -0.01549 0.01454 6 3S -0.01310 0.10562 3.53555 7 3PX 0.30242 -0.12218 -0.52659 8 3PY 0.14129 0.40176 -0.04834 9 3PZ -0.30485 0.05946 -0.15128 10 4XX 0.24626 -0.06501 -1.74965 11 4YY -0.08324 -0.06873 -1.87380 12 4ZZ 0.05797 -0.06096 -1.60517 13 4XY -0.00789 -0.22255 0.00661 14 4XZ -0.11853 0.00788 0.11112 15 4YZ -0.00568 0.06945 -0.00351 16 2 C 1S -0.45772 0.06119 0.07953 17 2S 2.59824 -0.32168 -0.55767 18 2PX -0.09456 0.01630 0.07297 19 2PY -0.00466 -0.02644 0.00403 20 2PZ 0.12375 -0.01280 -0.02632 21 3S 2.53362 -0.44803 -1.25930 22 3PX 0.13817 -0.04651 -0.31983 23 3PY -0.01215 0.03330 0.00817 24 3PZ -0.14246 0.05225 0.08886 25 4XX -1.80872 0.24634 0.53862 26 4YY -1.72354 0.21845 0.28985 27 4ZZ -1.86467 0.24022 0.33159 28 4XY -0.01236 -0.02400 0.01519 29 4XZ 0.04618 -0.00981 -0.12174 30 4YZ -0.00151 0.03435 -0.01289 31 3 O 1S 0.07308 -0.01512 0.05462 32 2S -0.00121 -0.01133 0.04548 33 2PX -0.02885 0.00641 -0.00163 34 2PY 0.01224 -0.01695 0.01273 35 2PZ 0.06069 -0.01245 -0.03592 36 3S -0.99978 0.20648 -0.83227 37 3PX 0.06804 -0.03243 -0.27012 38 3PY -0.07019 0.04727 -0.10012 39 3PZ -0.04609 0.02552 0.01614 40 4XX 0.18897 -0.05819 0.18627 41 4YY 0.16293 -0.02681 0.12142 42 4ZZ 0.50660 -0.07755 0.18656 43 4XY 0.00978 0.02621 0.00850 44 4XZ 0.02246 0.00278 0.02917 45 4YZ 0.01725 -0.01533 0.01731 46 4 H 1S 0.04157 -0.03373 0.06280 47 2S 0.07277 -0.01538 0.04862 48 5 H 1S 0.10370 0.01321 0.01606 49 2S -0.50535 0.09409 0.10719 50 6 H 1S 0.10856 -0.02699 0.00935 51 2S -0.49825 0.04206 0.08283 52 7 C 1S 0.07768 -0.38336 0.18284 53 2S -0.36433 2.06009 -1.04595 54 2PX -0.02226 0.01831 -0.08041 55 2PY -0.00452 -0.06878 0.09995 56 2PZ 0.01518 -0.01188 0.01552 57 3S -0.53799 2.31087 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2PZ 0.50166 21 3S 0.62179 22 3PX 0.21769 23 3PY 0.38737 24 3PZ 0.11472 25 4XX -0.00353 26 4YY 0.01440 27 4ZZ 0.00572 28 4XY 0.00790 29 4XZ 0.01004 30 4YZ 0.00991 31 3 O 1S 1.99254 32 2S 0.92679 33 2PX 0.99713 34 2PY 1.00473 35 2PZ 0.87718 36 3S 0.97131 37 3PX 0.60873 38 3PY 0.58967 39 3PZ 0.48096 40 4XX 0.00052 41 4YY 0.01271 42 4ZZ 0.01382 43 4XY 0.00414 44 4XZ 0.00653 45 4YZ 0.00566 46 4 H 1S 0.44619 47 2S 0.06987 48 5 H 1S 0.51949 49 2S 0.21566 50 6 H 1S 0.52081 51 2S 0.22767 52 7 C 1S 1.99185 53 2S 0.67822 54 2PX 0.72597 55 2PY 0.69359 56 2PZ 0.74266 57 3S 0.66223 58 3PX 0.32555 59 3PY 0.26241 60 3PZ 0.37976 61 4XX -0.00076 62 4YY 0.00103 63 4ZZ 0.00616 64 4XY 0.00994 65 4XZ 0.00998 66 4YZ 0.00153 67 8 H 1S 0.51790 68 2S 0.26105 69 9 H 1S 0.51595 70 2S 0.25603 71 10 H 1S 0.50873 72 2S 0.25688 73 11 C 1S 1.99185 74 2S 0.67621 75 2PX 0.73076 76 2PY 0.68375 77 2PZ 0.74631 78 3S 0.66910 79 3PX 0.34704 80 3PY 0.23853 81 3PZ 0.40171 82 4XX 0.00048 83 4YY 0.00022 84 4ZZ 0.00628 85 4XY 0.00970 86 4XZ 0.00944 87 4YZ 0.00162 88 12 H 1S 0.50686 89 2S 0.24674 90 13 H 1S 0.51442 91 2S 0.25054 92 14 H 1S 0.52103 93 2S 0.28064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813775 0.330986 0.044904 -0.003468 -0.024974 -0.027720 2 C 0.330986 5.057849 0.097642 -0.009519 0.371988 0.369554 3 O 0.044904 0.097642 8.188682 0.231622 -0.018303 -0.014649 4 H -0.003468 -0.009519 0.231622 0.294313 0.001962 -0.004655 5 H -0.024974 0.371988 -0.018303 0.001962 0.421705 -0.020843 6 H -0.027720 0.369554 -0.014649 -0.004655 -0.020843 0.444363 7 C 0.383333 -0.043800 -0.017972 0.001521 -0.001379 0.002432 8 H -0.024648 -0.003152 -0.000946 -0.000058 0.002150 0.000061 9 H -0.026713 0.004204 -0.001921 0.000092 -0.000026 -0.000096 10 H -0.027328 -0.001859 0.002134 -0.000084 0.000343 0.000005 11 C 0.383351 -0.045810 -0.017163 0.001653 0.002552 -0.002732 12 H -0.025159 -0.001510 0.002103 -0.000068 0.000016 0.000306 13 H -0.026110 0.004305 -0.002787 0.000208 -0.000107 0.000019 14 H -0.029531 -0.003521 -0.000931 0.002537 0.000071 0.002430 7 8 9 10 11 12 1 C 0.383333 -0.024648 -0.026713 -0.027328 0.383351 -0.025159 2 C -0.043800 -0.003152 0.004204 -0.001859 -0.045810 -0.001510 3 O -0.017972 -0.000946 -0.001921 0.002134 -0.017163 0.002103 4 H 0.001521 -0.000058 0.000092 -0.000084 0.001653 -0.000068 5 H -0.001379 0.002150 -0.000026 0.000343 0.002552 0.000016 6 H 0.002432 0.000061 -0.000096 0.000005 -0.002732 0.000306 7 C 5.115385 0.370788 0.372374 0.362689 -0.054067 -0.001276 8 H 0.370788 0.471163 -0.020862 -0.019054 0.003703 -0.000024 9 H 0.372374 -0.020862 0.465337 -0.019645 -0.003841 -0.000009 10 H 0.362689 -0.019054 -0.019645 0.469414 -0.001870 0.000829 11 C -0.054067 0.003703 -0.003841 -0.001870 5.147308 0.361292 12 H -0.001276 -0.000024 -0.000009 0.000829 0.361292 0.454581 13 H -0.003877 -0.000047 0.003113 0.000070 0.369535 -0.018899 14 H 0.003971 -0.000131 -0.000031 -0.000040 0.369072 -0.018590 13 14 1 C -0.026110 -0.029531 2 C 0.004305 -0.003521 3 O -0.002787 -0.000931 4 H 0.000208 0.002537 5 H -0.000107 0.000071 6 H 0.000019 0.002430 7 C -0.003877 0.003971 8 H -0.000047 -0.000131 9 H 0.003113 -0.000031 10 H 0.000070 -0.000040 11 C 0.369535 0.369072 12 H -0.018899 -0.018590 13 H 0.463519 -0.023988 14 H -0.023988 0.500353 Mulliken charges: 1 1 C 0.259303 2 C -0.127358 3 O -0.492414 4 H 0.483943 5 H 0.264845 6 H 0.251526 7 C -0.490122 8 H 0.221058 9 H 0.228024 10 H 0.234397 11 C -0.512983 12 H 0.246408 13 H 0.235046 14 H 0.198329 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259303 2 C 0.389012 3 O -0.008471 7 C 0.193356 11 C 0.166800 Electronic spatial extent (au): = 413.9093 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8814 Y= 1.4502 Z= 0.7037 Tot= 1.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8617 YY= -23.0013 ZZ= -25.9671 XY= -2.2762 XZ= -0.4700 YZ= -2.1488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4150 YY= 0.2754 ZZ= -2.6904 XY= -2.2762 XZ= -0.4700 YZ= -2.1488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2423 YYY= 0.5817 ZZZ= -3.3006 XYY= -1.5027 XXY= 3.7075 XXZ= 0.1403 XZZ= -4.0626 YZZ= 2.5036 YYZ= -0.5494 XYZ= 3.3710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.2412 YYYY= -181.7511 ZZZZ= -79.6366 XXXY= -6.3068 XXXZ= 4.3153 YYYX= -1.2876 YYYZ= -1.7240 ZZZX= 3.3992 ZZZY= -4.0419 XXYY= -59.1081 XXZZ= -38.2552 YYZZ= -43.4362 XXYZ= -4.8161 YYXZ= 1.1649 ZZXY= -3.2641 N-N= 1.920661358739D+02 E-N=-9.159030540814D+02 KE= 2.305328150243D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.457078 29.028509 2 O -10.500083 15.891036 3 O -10.475951 15.884098 4 O -10.389085 15.880484 5 O -10.377962 15.880443 6 O -1.322037 2.433502 7 O -1.029271 1.702997 8 O -0.932010 1.570561 9 O -0.906999 1.389038 10 O -0.797877 1.454261 11 O -0.755483 1.632014 12 O -0.697069 1.408297 13 O -0.661292 1.269491 14 O -0.651932 1.309441 15 O -0.617859 1.767259 16 O -0.597293 1.230755 17 O -0.583636 1.272680 18 O -0.581670 1.350310 19 O -0.569475 1.214532 20 O -0.543957 1.696700 21 V -0.224562 2.103270 22 V -0.161477 1.581635 23 V -0.121731 1.558394 24 V -0.072767 1.043785 25 V -0.053054 0.913914 26 V -0.045328 1.191849 27 V -0.031858 1.320182 28 V -0.017355 1.130315 29 V -0.007949 1.189721 30 V 0.000611 1.376887 31 V 0.009350 1.322884 32 V 0.023502 1.033010 33 V 0.097651 1.425034 34 V 0.111465 1.476258 35 V 0.274037 1.882855 36 V 0.294312 2.038007 37 V 0.304782 1.817328 38 V 0.325766 2.214545 39 V 0.348700 1.805120 40 V 0.374260 1.796306 41 V 0.435826 2.288857 42 V 0.494646 2.218641 43 V 0.510501 2.422759 44 V 0.524927 2.321556 45 V 0.556812 2.522841 46 V 0.594316 2.327884 47 V 0.605637 2.490823 48 V 0.629128 2.309657 49 V 0.677091 2.528658 50 V 0.694562 2.358245 51 V 0.709038 2.514309 52 V 0.714598 2.469586 53 V 0.740460 2.434184 54 V 0.746751 2.679028 55 V 0.751285 2.661210 56 V 0.792446 2.746840 57 V 0.799179 2.915736 58 V 0.831145 2.873510 59 V 0.927717 2.573002 60 V 1.028212 2.423859 61 V 1.117130 2.516924 62 V 1.140044 2.790152 63 V 1.206857 2.660451 64 V 1.259332 2.610341 65 V 1.369966 2.797352 66 V 1.435912 2.869182 67 V 1.496245 2.927506 68 V 1.571802 3.204472 69 V 1.640521 3.298741 70 V 1.692580 3.408514 71 V 1.728092 3.241919 72 V 1.771716 3.287796 73 V 1.801604 3.274995 74 V 1.874408 3.356290 75 V 1.914682 3.484664 76 V 1.973888 3.744060 77 V 1.991646 3.545456 78 V 2.018508 3.594091 79 V 2.057147 3.660126 80 V 2.120683 3.689773 81 V 2.151160 3.786900 82 V 2.199767 3.768983 83 V 2.242503 3.833524 84 V 2.256308 4.002783 85 V 2.471652 4.441795 86 V 2.539960 4.265495 87 V 2.561843 4.429612 88 V 2.607148 4.485034 89 V 3.507018 10.326463 90 V 3.959984 10.335820 91 V 4.052283 10.258396 92 V 4.079264 10.304608 93 V 4.306387 10.398139 Total kinetic energy from orbitals= 2.305328150243D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152754/Gau-30697.EIn" output file "/scratch/webmo-13362/152754/Gau-30697.EOu" message file "/scratch/webmo-13362/152754/Gau-30697.EMs" fchk file "/scratch/webmo-13362/152754/Gau-30697.EFC" mat. el file "/scratch/webmo-13362/152754/Gau-30697.EUF" Writing Wrt12E file "/scratch/webmo-13362/152754/Gau-30697.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 4371 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: C4H9O(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.50005 2 C 1 s Val( 2s) 0.97372 -0.40142 3 C 1 s Ryd( 3s) 0.00078 1.09255 4 C 1 s Ryd( 4s) 0.00007 4.06881 5 C 1 px Val( 2p) 0.86146 -0.28347 6 C 1 px Ryd( 3p) 0.00353 0.63181 7 C 1 py Val( 2p) 1.10333 -0.28922 8 C 1 py Ryd( 3p) 0.00336 0.70703 9 C 1 pz Val( 2p) 0.74680 -0.32629 10 C 1 pz Ryd( 3p) 0.00091 0.49033 11 C 1 dxy Ryd( 3d) 0.00082 2.05228 12 C 1 dxz Ryd( 3d) 0.00193 1.95021 13 C 1 dyz Ryd( 3d) 0.00062 1.70987 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.08660 15 C 1 dz2 Ryd( 3d) 0.00067 1.85045 16 C 2 s Cor( 1s) 2.00000 -10.47593 17 C 2 s Val( 2s) 1.08498 -0.43491 18 C 2 s Ryd( 3s) 0.00055 0.92089 19 C 2 s Ryd( 4s) 0.00005 4.01476 20 C 2 px Val( 2p) 1.04410 -0.30721 21 C 2 px Ryd( 3p) 0.00111 0.32565 22 C 2 py Val( 2p) 1.28475 -0.32661 23 C 2 py Ryd( 3p) 0.00542 0.67922 24 C 2 pz Val( 2p) 0.67126 -0.28900 25 C 2 pz Ryd( 3p) 0.00227 0.35509 26 C 2 dxy Ryd( 3d) 0.00084 1.81276 27 C 2 dxz Ryd( 3d) 0.00152 1.80575 28 C 2 dyz Ryd( 3d) 0.00107 1.75066 29 C 2 dx2y2 Ryd( 3d) 0.00151 1.89094 30 C 2 dz2 Ryd( 3d) 0.00268 1.94858 31 O 3 s Cor( 1s) 2.00000 -19.45703 32 O 3 s Val( 2s) 1.70867 -1.03260 33 O 3 s Ryd( 3s) 0.00164 1.42493 34 O 3 s Ryd( 4s) 0.00001 3.47008 35 O 3 px Val( 2p) 1.64447 -0.55995 36 O 3 px Ryd( 3p) 0.00153 0.85450 37 O 3 py Val( 2p) 1.71819 -0.58296 38 O 3 py Ryd( 3p) 0.00081 0.92242 39 O 3 pz Val( 2p) 1.47619 -0.55784 40 O 3 pz Ryd( 3p) 0.00141 0.85059 41 O 3 dxy Ryd( 3d) 0.00162 1.72271 42 O 3 dxz Ryd( 3d) 0.00171 1.78648 43 O 3 dyz Ryd( 3d) 0.00196 1.73954 44 O 3 dx2y2 Ryd( 3d) 0.00255 1.87566 45 O 3 dz2 Ryd( 3d) 0.00222 2.09412 46 H 4 s Val( 1s) 0.44765 -0.06886 47 H 4 s Ryd( 2s) 0.00072 0.44628 48 H 5 s Val( 1s) 0.71860 -0.08552 49 H 5 s Ryd( 2s) 0.00058 0.41761 50 H 6 s Val( 1s) 0.73170 -0.10498 51 H 6 s Ryd( 2s) 0.00059 0.41438 52 C 7 s Cor( 1s) 2.00000 -10.37794 53 C 7 s Val( 2s) 1.11351 -0.38548 54 C 7 s Ryd( 3s) 0.00045 1.09434 55 C 7 s Ryd( 4s) 0.00003 4.06152 56 C 7 px Val( 2p) 1.21090 -0.27817 57 C 7 px Ryd( 3p) 0.00284 0.44632 58 C 7 py Val( 2p) 1.12140 -0.26322 59 C 7 py Ryd( 3p) 0.00231 0.41407 60 C 7 pz Val( 2p) 1.27278 -0.28816 61 C 7 pz Ryd( 3p) 0.00130 0.47296 62 C 7 dxy Ryd( 3d) 0.00127 2.01655 63 C 7 dxz Ryd( 3d) 0.00147 1.97906 64 C 7 dyz Ryd( 3d) 0.00020 1.62415 65 C 7 dx2y2 Ryd( 3d) 0.00032 1.82206 66 C 7 dz2 Ryd( 3d) 0.00114 1.88347 67 H 8 s Val( 1s) 0.71618 -0.06231 68 H 8 s Ryd( 2s) 0.00062 0.49760 69 H 9 s Val( 1s) 0.71297 -0.06005 70 H 9 s Ryd( 2s) 0.00051 0.49754 71 H 10 s Val( 1s) 0.69968 -0.07637 72 H 10 s Ryd( 2s) 0.00042 0.49859 73 C 11 s Cor( 1s) 2.00000 -10.38907 74 C 11 s Val( 2s) 1.11456 -0.39818 75 C 11 s Ryd( 3s) 0.00039 1.08346 76 C 11 s Ryd( 4s) 0.00003 4.04936 77 C 11 px Val( 2p) 1.23614 -0.29520 78 C 11 px Ryd( 3p) 0.00274 0.45161 79 C 11 py Val( 2p) 1.09516 -0.27029 80 C 11 py Ryd( 3p) 0.00204 0.39458 81 C 11 pz Val( 2p) 1.28500 -0.30166 82 C 11 pz Ryd( 3p) 0.00074 0.45673 83 C 11 dxy Ryd( 3d) 0.00121 1.99354 84 C 11 dxz Ryd( 3d) 0.00147 1.95397 85 C 11 dyz Ryd( 3d) 0.00016 1.60827 86 C 11 dx2y2 Ryd( 3d) 0.00041 1.81934 87 C 11 dz2 Ryd( 3d) 0.00116 1.88487 88 H 12 s Val( 1s) 0.69015 -0.07866 89 H 12 s Ryd( 2s) 0.00045 0.48861 90 H 13 s Val( 1s) 0.70928 -0.06907 91 H 13 s Ryd( 2s) 0.00058 0.48689 92 H 14 s Val( 1s) 0.73288 -0.08960 93 H 14 s Ryd( 2s) 0.00063 0.48694 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.30045 2.00000 3.68531 0.01424 5.69955 C 2 -0.10212 2.00000 4.08510 0.01703 6.10212 O 3 -0.56300 2.00000 6.54753 0.01547 8.56300 H 4 0.55163 0.00000 0.44765 0.00072 0.44837 H 5 0.28082 0.00000 0.71860 0.00058 0.71918 H 6 0.26771 0.00000 0.73170 0.00059 0.73229 C 7 -0.72992 2.00000 4.71859 0.01134 6.72992 H 8 0.28321 0.00000 0.71618 0.00062 0.71679 H 9 0.28652 0.00000 0.71297 0.00051 0.71348 H 10 0.29990 0.00000 0.69968 0.00042 0.70010 C 11 -0.74121 2.00000 4.73086 0.01035 6.74121 H 12 0.30939 0.00000 0.69015 0.00045 0.69061 H 13 0.29014 0.00000 0.70928 0.00058 0.70986 H 14 0.26649 0.00000 0.73288 0.00063 0.73351 ==================================================================== * Total * 1.00000 9.99998 29.92649 0.07353 40.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 29.92649 ( 99.7550% of 30) Natural Minimal Basis 39.92647 ( 99.8162% of 40) Natural Rydberg Basis 0.07353 ( 0.1838% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 2.71)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.08)2p( 3.00)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.71)2p( 4.84)3d( 0.01) H 4 1s( 0.45) H 5 1s( 0.72) H 6 1s( 0.73) C 7 [core]2s( 1.11)2p( 3.61)3p( 0.01) H 8 1s( 0.72) H 9 1s( 0.71) H 10 1s( 0.70) C 11 [core]2s( 1.11)2p( 3.62)3p( 0.01) H 12 1s( 0.69) H 13 1s( 0.71) H 14 1s( 0.73) 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 39.68016 0.31984 5 14 0 1 0 1 2 2 1.68 39.25846 0.74154 5 13 0 2 0 1 3 2 1.56 39.25846 0.74154 5 13 0 2 0 1 4 2 1.55 38.81253 1.18747 5 12 0 3 0 2 5 2 1.54 38.81253 1.18747 5 12 0 3 0 2 6 2 1.90 39.68016 0.31984 5 14 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 29.68017 ( 98.934% of 30) ================== ============================= Total Lewis 39.68016 ( 99.200% of 40) ----------------------------------------------------- Valence non-Lewis 0.28361 ( 0.709% of 40) Rydberg non-Lewis 0.03623 ( 0.091% of 40) ================== ============================= Total non-Lewis 0.31984 ( 0.800% of 40) ------------------------------------------------------- (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) 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. (2.00000) CR ( 1) C 7 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) C 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. (1.98876) LP ( 1) O 3 s( 47.48%)p 1.10( 52.43%)d 0.00( 0.09%) 0.0000 0.6890 0.0013 0.0001 -0.1139 -0.0005 -0.6156 0.0068 -0.3638 -0.0029 -0.0080 -0.0014 -0.0241 0.0147 0.0045 7. (1.98500) BD ( 1) C 1- C 2 ( 51.32%) 0.7164* C 1 s( 27.88%)p 2.58( 72.03%)d 0.00( 0.09%) 0.0000 0.5280 -0.0062 -0.0003 -0.6438 0.0032 -0.0490 0.0005 0.5507 0.0078 0.0027 -0.0211 -0.0006 0.0194 -0.0082 ( 48.68%) 0.6977* C 2 s( 27.70%)p 2.61( 72.17%)d 0.00( 0.13%) 0.0000 0.5262 -0.0112 -0.0027 0.8448 0.0056 0.0498 0.0014 -0.0734 0.0101 0.0042 -0.0238 -0.0004 0.0248 -0.0112 8. (1.96506) BD ( 1) C 1- O 3 ( 21.02%) 0.4584* C 1 s( 3.83%)p25.06( 95.88%)d 0.08( 0.30%) 0.0000 0.1955 0.0000 0.0067 -0.5384 0.0086 -0.0147 -0.0209 -0.8174 0.0051 0.0010 0.0460 -0.0007 0.0287 0.0039 ( 78.98%) 0.8887* O 3 s( 11.03%)p 8.05( 88.82%)d 0.01( 0.15%) 0.0000 0.3318 0.0131 -0.0001 0.9256 -0.0111 0.1278 -0.0033 0.1219 -0.0126 0.0246 0.0289 0.0041 0.0088 -0.0005 9. (1.98606) BD ( 1) C 1- C 7 ( 53.41%) 0.7308* C 1 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 0.5855 0.0019 -0.0004 0.4230 0.0060 -0.6793 0.0071 -0.1273 -0.0011 -0.0123 -0.0055 0.0066 -0.0099 -0.0123 ( 46.59%) 0.6825* C 7 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 0.5233 -0.0152 0.0023 -0.4713 -0.0138 0.7018 0.0111 0.1004 -0.0027 -0.0226 -0.0032 0.0062 -0.0099 -0.0131 10. (1.98752) BD ( 1) C 1- C 11 ( 52.92%) 0.7274* C 1 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 0.5827 0.0040 -0.0002 0.3388 0.0108 0.7318 -0.0051 -0.0974 0.0002 0.0102 -0.0038 -0.0059 -0.0138 -0.0130 ( 47.08%) 0.6862* C 11 s( 27.59%)p 2.62( 72.33%)d 0.00( 0.08%) 0.0000 0.5251 -0.0135 0.0025 -0.3988 -0.0117 -0.7482 -0.0111 0.0642 -0.0011 0.0203 -0.0010 -0.0046 -0.0140 -0.0135 11. (1.97948) BD ( 1) C 2- O 3 ( 27.80%) 0.5272* C 2 s( 11.76%)p 7.48( 87.93%)d 0.03( 0.31%) 0.0000 0.3424 -0.0180 0.0039 -0.2892 -0.0274 -0.0039 -0.0191 -0.8908 -0.0321 -0.0003 0.0115 -0.0037 0.0063 0.0536 ( 72.20%) 0.8497* O 3 s( 18.43%)p 4.42( 81.43%)d 0.01( 0.15%) 0.0000 0.4292 0.0023 0.0020 -0.2704 -0.0159 0.0215 -0.0071 0.8605 -0.0012 -0.0087 0.0031 0.0189 -0.0008 0.0319 12. (1.98862) BD ( 1) C 2- H 5 ( 64.22%) 0.8014* C 2 s( 30.23%)p 2.30( 69.68%)d 0.00( 0.09%) 0.0000 0.5498 0.0040 0.0005 -0.2732 -0.0151 -0.7281 0.0257 0.3018 0.0085 0.0130 -0.0062 -0.0115 -0.0194 -0.0135 ( 35.78%) 0.5982* H 5 s(100.00%) 1.0000 0.0021 13. (1.99081) BD ( 1) C 2- H 6 ( 63.56%) 0.7972* C 2 s( 30.28%)p 2.30( 69.63%)d 0.00( 0.09%) 0.0000 0.5502 0.0090 0.0003 -0.3545 -0.0127 0.6820 -0.0288 0.3228 0.0170 -0.0175 -0.0076 0.0130 -0.0163 -0.0122 ( 36.44%) 0.6037* H 6 s(100.00%) 1.0000 0.0019 14. (1.99339) BD ( 1) O 3- H 4 ( 77.78%) 0.8819* O 3 s( 23.01%)p 3.34( 76.79%)d 0.01( 0.20%) 0.0000 0.4795 -0.0136 -0.0015 -0.2349 -0.0103 0.7759 0.0020 -0.3318 -0.0237 -0.0128 0.0010 -0.0085 -0.0359 -0.0207 ( 22.22%) 0.4714* H 4 s(100.00%) 1.0000 -0.0030 15. (1.98132) BD ( 1) C 7- H 8 ( 63.98%) 0.7999* C 7 s( 25.03%)p 2.99( 74.89%)d 0.00( 0.08%) 0.0000 0.5003 0.0026 -0.0006 -0.5027 0.0233 -0.7019 -0.0066 -0.0536 -0.0082 0.0237 0.0012 0.0000 -0.0027 -0.0159 ( 36.02%) 0.6002* H 8 s(100.00%) 1.0000 0.0003 16. (1.97913) BD ( 1) C 7- H 9 ( 64.15%) 0.8009* C 7 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 0.4973 0.0021 -0.0006 0.4877 -0.0006 0.0596 -0.0232 -0.7140 0.0055 0.0034 -0.0222 -0.0086 0.0065 0.0141 ( 35.85%) 0.5987* H 9 s(100.00%) 1.0000 0.0006 17. (1.94586) BD ( 1) C 7- H 10 ( 64.20%) 0.8012* C 7 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.09%) 0.0000 0.4775 0.0066 -0.0006 0.5344 0.0087 -0.0948 -0.0204 0.6899 -0.0093 0.0000 0.0240 0.0032 0.0070 0.0171 ( 35.80%) 0.5984* H 10 s(100.00%) 1.0000 0.0002 18. (1.94669) BD ( 1) C 11- H 12 ( 64.74%) 0.8046* C 11 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.09%) 0.0000 0.4790 0.0048 -0.0008 0.5774 0.0034 0.0837 0.0201 0.6549 -0.0090 -0.0008 0.0250 -0.0033 0.0085 0.0129 ( 35.26%) 0.5938* H 12 s(100.00%) 1.0000 0.0006 19. (1.97829) BD ( 1) C 11- H 13 ( 64.34%) 0.8021* C 11 s( 24.66%)p 3.05( 75.26%)d 0.00( 0.08%) 0.0000 0.4965 0.0025 -0.0006 0.4313 0.0005 0.0534 0.0213 -0.7505 0.0072 0.0005 -0.0209 0.0031 0.0058 0.0182 ( 35.66%) 0.5972* H 13 s(100.00%) 1.0000 0.0008 20. (1.98417) BD ( 1) C 11- H 14 ( 63.20%) 0.7950* C 11 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 0.4978 0.0029 -0.0007 -0.5657 0.0241 0.6542 0.0136 0.0508 -0.0038 -0.0242 -0.0029 0.0041 0.0012 -0.0159 ( 36.80%) 0.6066* H 14 s(100.00%) 1.0000 0.0004 ---------------- non-Lewis ---------------------------------------------------- 21. (0.02215) BD*( 1) C 1- C 2 ( 48.68%) 0.6977* C 1 s( 27.88%)p 2.58( 72.03%)d 0.00( 0.09%) 0.0000 -0.5280 0.0062 0.0003 0.6438 -0.0032 0.0490 -0.0005 -0.5507 -0.0078 -0.0027 0.0211 0.0006 -0.0194 0.0082 ( 51.32%) -0.7164* C 2 s( 27.70%)p 2.61( 72.17%)d 0.00( 0.13%) 0.0000 -0.5262 0.0112 0.0027 -0.8448 -0.0056 -0.0498 -0.0014 0.0734 -0.0101 -0.0042 0.0238 0.0004 -0.0248 0.0112 22. (0.14842) BD*( 1) C 1- O 3 ( 78.98%) 0.8887* C 1 s( 3.83%)p25.06( 95.88%)d 0.08( 0.30%) 0.0000 0.1955 0.0000 0.0067 -0.5384 0.0086 -0.0147 -0.0209 -0.8174 0.0051 0.0010 0.0460 -0.0007 0.0287 0.0039 ( 21.02%) -0.4584* O 3 s( 11.03%)p 8.05( 88.82%)d 0.01( 0.15%) 0.0000 0.3318 0.0131 -0.0001 0.9256 -0.0111 0.1278 -0.0033 0.1219 -0.0126 0.0246 0.0289 0.0041 0.0088 -0.0005 23. (0.01620) BD*( 1) C 1- C 7 ( 46.59%) 0.6825* C 1 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.05%) 0.0000 0.5855 0.0019 -0.0004 0.4230 0.0060 -0.6793 0.0071 -0.1273 -0.0011 -0.0123 -0.0055 0.0066 -0.0099 -0.0123 ( 53.41%) -0.7308* C 7 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 0.5233 -0.0152 0.0023 -0.4713 -0.0138 0.7018 0.0111 0.1004 -0.0027 -0.0226 -0.0032 0.0062 -0.0099 -0.0131 24. (0.01684) BD*( 1) C 1- C 11 ( 47.08%) 0.6862* C 1 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 0.5827 0.0040 -0.0002 0.3388 0.0108 0.7318 -0.0051 -0.0974 0.0002 0.0102 -0.0038 -0.0059 -0.0138 -0.0130 ( 52.92%) -0.7274* C 11 s( 27.59%)p 2.62( 72.33%)d 0.00( 0.08%) 0.0000 0.5251 -0.0135 0.0025 -0.3988 -0.0117 -0.7482 -0.0111 0.0642 -0.0011 0.0203 -0.0010 -0.0046 -0.0140 -0.0135 25. (0.02321) BD*( 1) C 2- O 3 ( 72.20%) 0.8497* C 2 s( 11.76%)p 7.48( 87.93%)d 0.03( 0.31%) 0.0000 0.3424 -0.0180 0.0039 -0.2892 -0.0274 -0.0039 -0.0191 -0.8908 -0.0321 -0.0003 0.0115 -0.0037 0.0063 0.0536 ( 27.80%) -0.5272* O 3 s( 18.43%)p 4.42( 81.43%)d 0.01( 0.15%) 0.0000 0.4292 0.0023 0.0020 -0.2704 -0.0159 0.0215 -0.0071 0.8605 -0.0012 -0.0087 0.0031 0.0189 -0.0008 0.0319 26. (0.01104) BD*( 1) C 2- H 5 ( 35.78%) 0.5982* C 2 s( 30.23%)p 2.30( 69.68%)d 0.00( 0.09%) 0.0000 -0.5498 -0.0040 -0.0005 0.2732 0.0151 0.7281 -0.0257 -0.3018 -0.0085 -0.0130 0.0062 0.0115 0.0194 0.0135 ( 64.22%) -0.8014* H 5 s(100.00%) -1.0000 -0.0021 27. (0.00985) BD*( 1) C 2- H 6 ( 36.44%) 0.6037* C 2 s( 30.28%)p 2.30( 69.63%)d 0.00( 0.09%) 0.0000 -0.5502 -0.0090 -0.0003 0.3545 0.0127 -0.6820 0.0288 -0.3228 -0.0170 0.0175 0.0076 -0.0130 0.0163 0.0122 ( 63.56%) -0.7972* H 6 s(100.00%) -1.0000 -0.0019 28. (0.00600) BD*( 1) O 3- H 4 ( 22.22%) 0.4714* O 3 s( 23.01%)p 3.34( 76.79%)d 0.01( 0.20%) 0.0000 -0.4795 0.0136 0.0015 0.2349 0.0103 -0.7759 -0.0020 0.3318 0.0237 0.0128 -0.0010 0.0085 0.0359 0.0207 ( 77.78%) -0.8819* H 4 s(100.00%) -1.0000 0.0030 29. (0.00388) BD*( 1) C 7- H 8 ( 36.02%) 0.6002* C 7 s( 25.03%)p 2.99( 74.89%)d 0.00( 0.08%) 0.0000 -0.5003 -0.0026 0.0006 0.5027 -0.0233 0.7019 0.0066 0.0536 0.0082 -0.0237 -0.0012 0.0000 0.0027 0.0159 ( 63.98%) -0.7999* H 8 s(100.00%) -1.0000 -0.0003 30. (0.00541) BD*( 1) C 7- H 9 ( 35.85%) 0.5987* C 7 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 -0.4973 -0.0021 0.0006 -0.4877 0.0006 -0.0596 0.0232 0.7140 -0.0055 -0.0034 0.0222 0.0086 -0.0065 -0.0141 ( 64.15%) -0.8009* H 9 s(100.00%) -1.0000 -0.0006 31. (0.00468) BD*( 1) C 7- H 10 ( 35.80%) 0.5984* C 7 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.09%) 0.0000 -0.4775 -0.0066 0.0006 -0.5344 -0.0087 0.0948 0.0204 -0.6899 0.0093 0.0000 -0.0240 -0.0032 -0.0070 -0.0171 ( 64.20%) -0.8012* H 10 s(100.00%) -1.0000 -0.0002 32. (0.00566) BD*( 1) C 11- H 12 ( 35.26%) 0.5938* C 11 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.09%) 0.0000 -0.4790 -0.0048 0.0008 -0.5774 -0.0034 -0.0837 -0.0201 -0.6549 0.0090 0.0008 -0.0250 0.0033 -0.0085 -0.0129 ( 64.74%) -0.8046* H 12 s(100.00%) -1.0000 -0.0006 33. (0.00584) BD*( 1) C 11- H 13 ( 35.66%) 0.5972* C 11 s( 24.66%)p 3.05( 75.26%)d 0.00( 0.08%) 0.0000 -0.4965 -0.0025 0.0006 -0.4313 -0.0005 -0.0534 -0.0213 0.7505 -0.0072 -0.0005 0.0209 -0.0031 -0.0058 -0.0182 ( 64.34%) -0.8021* H 13 s(100.00%) -1.0000 -0.0008 34. (0.00444) BD*( 1) C 11- H 14 ( 36.80%) 0.6066* C 11 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 -0.4978 -0.0029 0.0007 0.5657 -0.0241 -0.6542 -0.0136 -0.0508 0.0038 0.0242 0.0029 -0.0041 -0.0012 0.0159 ( 63.20%) -0.7950* H 14 s(100.00%) -1.0000 -0.0004 35. (0.00407) RY ( 1) C 1 s( 2.33%)p40.06( 93.19%)d 1.93( 4.48%) 0.0000 -0.0069 0.1502 0.0255 -0.0131 0.7105 0.0042 0.6502 -0.0115 0.0630 -0.0799 -0.1200 0.0707 -0.0964 0.0987 36. (0.00285) RY ( 2) C 1 s( 1.41%)p66.24( 93.57%)d 3.55( 5.02%) 0.0000 -0.0087 0.1161 0.0240 0.0116 0.6577 -0.0118 -0.7087 0.0210 -0.0133 0.1747 0.0678 -0.0902 0.0271 0.0787 37. (0.00190) RY ( 3) C 1 s( 2.01%)p15.42( 30.93%)d33.44( 67.07%) 0.0000 0.0028 0.1143 0.0836 0.0263 0.0013 0.0011 0.0975 0.0384 0.5455 0.0393 0.7425 0.0868 0.3319 0.0095 38. (0.00107) RY ( 4) C 1 s( 20.01%)p 0.97( 19.44%)d 3.03( 60.55%) 0.0000 0.0041 0.4458 0.0376 -0.0230 -0.1813 -0.0064 -0.0764 -0.0087 0.3937 0.2639 -0.0857 0.1932 -0.6792 0.1729 39. (0.00071) RY ( 5) C 1 s( 23.96%)p 0.22( 5.27%)d 2.95( 70.77%) 0.0000 0.0057 0.4893 0.0146 0.0155 -0.1322 0.0005 0.0444 -0.0050 -0.1817 0.3343 -0.2610 0.2750 0.5759 0.3473 40. (0.00052) RY ( 6) C 1 s( 22.04%)p 0.06( 1.22%)d 3.48( 76.74%) 0.0000 0.0057 0.4693 -0.0107 -0.0003 -0.1001 0.0016 -0.0264 0.0033 0.0387 -0.5011 -0.0132 -0.6693 0.0417 0.2578 41. (0.00037) RY ( 7) C 1 s( 0.36%)p14.41( 5.23%)d99.99( 94.41%) 0.0000 0.0008 0.0590 -0.0120 -0.0008 0.0220 0.0151 -0.2233 0.0032 0.0409 -0.7249 -0.0522 0.6357 0.0140 0.1077 42. (0.00030) RY ( 8) C 1 s( 27.84%)p 1.15( 31.99%)d 1.44( 40.17%) 0.0000 -0.0012 0.4611 -0.2564 -0.0119 0.0054 -0.0008 0.0563 0.0167 -0.5624 -0.0023 0.4327 0.1150 -0.1733 -0.4137 43. (0.00008) RY ( 9) C 1 s( 22.76%)p 0.86( 19.52%)d 2.54( 57.72%) 44. (0.00001) RY (10) C 1 s( 77.33%)p 0.00( 0.07%)d 0.29( 22.60%) 45. (0.00403) RY ( 1) C 2 s( 0.14%)p99.99( 91.38%)d60.02( 8.48%) 0.0000 0.0038 0.0323 0.0188 -0.0102 -0.0636 0.0429 0.9354 -0.0230 0.1801 0.2247 -0.0124 -0.1717 -0.0546 -0.0406 46. (0.00175) RY ( 2) C 2 s( 1.28%)p33.57( 43.12%)d43.28( 55.60%) 0.0000 0.0028 0.0697 0.0894 -0.0007 -0.0657 -0.0106 -0.0887 -0.0322 0.6464 -0.0094 0.6064 0.2309 0.1216 -0.3465 47. (0.00071) RY ( 3) C 2 s( 6.45%)p 2.74( 17.68%)d11.76( 75.86%) 0.0000 0.0129 0.2529 -0.0197 0.0076 0.0869 -0.0026 0.2117 0.0203 -0.3522 0.0784 0.2355 0.7784 0.1069 0.2825 48. (0.00066) RY ( 4) C 2 s( 2.90%)p12.32( 35.72%)d21.16( 61.38%) 0.0000 -0.0084 0.1090 0.1305 -0.0074 0.2749 -0.0140 -0.0046 -0.0336 0.5294 -0.1609 -0.5769 0.3691 -0.3219 0.1235 49. (0.00019) RY ( 5) C 2 s( 37.97%)p 1.43( 54.31%)d 0.20( 7.72%) 0.0000 -0.0174 0.6107 -0.0803 0.0126 -0.7314 -0.0047 -0.0639 -0.0051 0.0620 -0.0609 -0.2453 -0.0027 0.1143 -0.0160 50. (0.00003) RY ( 6) C 2 s( 27.53%)p 0.92( 25.43%)d 1.71( 47.04%) 51. (0.00002) RY ( 7) C 2 s( 2.94%)p 2.07( 6.09%)d30.94( 90.97%) 52. (0.00001) RY ( 8) C 2 s( 38.72%)p 0.41( 15.76%)d 1.18( 45.52%) 53. (0.00000) RY ( 9) C 2 s( 8.97%)p 0.19( 1.72%)d 9.96( 89.31%) 54. (0.00000) RY (10) C 2 s( 73.14%)p 0.13( 9.36%)d 0.24( 17.50%) 55. (0.00185) RY ( 1) O 3 s( 50.70%)p 0.70( 35.41%)d 0.27( 13.89%) 0.0000 -0.0034 0.7119 -0.0144 -0.0080 -0.4951 0.0016 0.3221 -0.0108 -0.0711 0.1286 -0.3031 0.1736 -0.0183 0.0025 56. (0.00088) RY ( 2) O 3 s( 0.77%)p99.99( 78.25%)d27.19( 20.98%) 0.0000 0.0133 0.0822 0.0279 -0.0078 0.5234 0.0093 0.6787 -0.0029 0.2185 0.0984 0.2553 0.3643 0.0388 0.0270 57. (0.00048) RY ( 3) O 3 s( 6.56%)p11.96( 78.50%)d 2.28( 14.94%) 0.0000 0.0006 0.2560 -0.0103 -0.0001 0.5301 -0.0027 -0.1228 0.0139 -0.6991 -0.0936 -0.2618 0.0363 0.1652 -0.2084 58. (0.00025) RY ( 4) O 3 s( 35.40%)p 0.44( 15.49%)d 1.39( 49.11%) 0.0000 -0.0056 0.5912 -0.0663 -0.0179 0.1555 0.0151 -0.3406 -0.0153 0.1182 -0.1538 0.5765 -0.1833 0.0837 0.3074 59. (0.00007) RY ( 5) O 3 s( 0.44%)p 7.70( 3.36%)d99.99( 96.20%) 60. (0.00001) RY ( 6) O 3 s( 0.12%)p99.99( 29.96%)d99.99( 69.92%) 61. (0.00001) RY ( 7) O 3 s( 46.23%)p 0.17( 7.97%)d 0.99( 45.79%) 62. (0.00000) RY ( 8) O 3 s( 42.88%)p 0.22( 9.22%)d 1.12( 47.90%) 63. (0.00000) RY ( 9) O 3 s( 6.29%)p 2.42( 15.25%)d12.46( 78.46%) 64. (0.00000) RY (10) O 3 s( 10.66%)p 2.55( 27.13%)d 5.84( 62.22%) 65. (0.00072) RY ( 1) H 4 s(100.00%) 0.0030 1.0000 66. (0.00059) RY ( 1) H 5 s(100.00%) -0.0021 1.0000 67. (0.00059) RY ( 1) H 6 s(100.00%) -0.0019 1.0000 68. (0.00311) RY ( 1) C 7 s( 0.13%)p99.99( 95.19%)d35.89( 4.68%) 0.0000 0.0009 0.0361 0.0009 0.0169 0.7495 0.0184 0.5107 -0.0115 -0.3586 0.0725 0.1168 -0.0433 -0.1493 -0.0614 69. (0.00093) RY ( 2) C 7 s( 0.04%)p99.99( 89.41%)d99.99( 10.55%) 0.0000 0.0043 0.0172 0.0108 0.0013 0.3806 0.0058 0.0831 0.0143 0.8614 0.1073 -0.2540 0.1549 -0.0706 0.0219 70. (0.00036) RY ( 3) C 7 s( 38.12%)p 1.44( 54.98%)d 0.18( 6.89%) 0.0000 -0.0135 0.6083 0.1050 -0.0227 0.3847 0.0198 -0.6307 -0.0047 -0.0560 -0.2363 0.0988 -0.0423 0.0159 0.0361 71. (0.00009) RY ( 4) C 7 s( 39.35%)p 0.58( 23.01%)d 0.96( 37.64%) 72. (0.00005) RY ( 5) C 7 s( 11.03%)p 2.06( 22.72%)d 6.01( 66.25%) 73. (0.00002) RY ( 6) C 7 s( 2.39%)p 1.12( 2.68%)d39.69( 94.93%) 74. (0.00001) RY ( 7) C 7 s( 22.11%)p 0.14( 3.09%)d 3.38( 74.79%) 75. (0.00000) RY ( 8) C 7 s( 13.57%)p 0.07( 0.97%)d 6.30( 85.47%) 76. (0.00000) RY ( 9) C 7 s( 54.06%)p 0.12( 6.27%)d 0.73( 39.67%) 77. (0.00000) RY (10) C 7 s( 19.22%)p 0.10( 1.99%)d 4.10( 78.79%) 78. (0.00062) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 79. (0.00051) RY ( 1) H 9 s(100.00%) -0.0006 1.0000 80. (0.00042) RY ( 1) H 10 s(100.00%) -0.0002 1.0000 81. (0.00297) RY ( 1) C 11 s( 0.26%)p99.99( 94.49%)d20.18( 5.25%) 0.0000 0.0012 0.0510 0.0017 0.0160 0.7981 -0.0152 -0.4067 -0.0107 -0.3766 -0.1120 0.1012 0.0807 -0.1363 -0.0681 82. (0.00035) RY ( 2) C 11 s( 21.95%)p 2.31( 50.74%)d 1.24( 27.32%) 0.0000 -0.0106 0.4603 0.0867 -0.0175 -0.0154 -0.0101 0.5071 -0.0139 -0.4994 0.2906 0.3368 0.2526 0.1066 0.0084 83. (0.00026) RY ( 3) C 11 s( 33.68%)p 1.06( 35.70%)d 0.91( 30.62%) 0.0000 -0.0067 0.5688 0.1151 -0.0051 0.3630 -0.0157 0.2849 0.0149 0.3790 0.0467 -0.3789 -0.3720 -0.1318 0.0685 84. (0.00009) RY ( 4) C 11 s( 17.15%)p 3.42( 58.58%)d 1.42( 24.28%) 85. (0.00004) RY ( 5) C 11 s( 17.55%)p 2.47( 43.40%)d 2.22( 39.05%) 86. (0.00002) RY ( 6) C 11 s( 14.83%)p 0.19( 2.89%)d 5.55( 82.28%) 87. (0.00001) RY ( 7) C 11 s( 5.66%)p 0.40( 2.25%)d16.26( 92.08%) 88. (0.00000) RY ( 8) C 11 s( 10.59%)p 0.27( 2.87%)d 8.17( 86.54%) 89. (0.00000) RY ( 9) C 11 s( 62.83%)p 0.10( 6.59%)d 0.49( 30.58%) 90. (0.00000) RY (10) C 11 s( 15.53%)p 0.18( 2.80%)d 5.26( 81.67%) 91. (0.00046) RY ( 1) H 12 s(100.00%) -0.0006 1.0000 92. (0.00058) RY ( 1) H 13 s(100.00%) -0.0008 1.0000 93. (0.00063) RY ( 1) H 14 s(100.00%) -0.0004 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 3 -- -- 118.9 260.3 -- -- -- -- 7. BD ( 1) C 1- C 2 66.8 183.8 52.6 184.2 14.2 97.8 3.5 15.4 8. BD ( 1) C 1- O 3 122.7 184.7 142.6 183.3 19.9 80.5 8.2 23.4 9. BD ( 1) C 1- C 7 98.2 302.8 99.3 301.4 1.7 83.1 123.8 1.7 10. BD ( 1) C 1- C 11 95.9 63.7 96.8 65.4 1.9 85.5 242.1 2.1 11. BD ( 1) C 2- O 3 177.1 200.8 164.5 182.6 12.8 16.0 174.2 18.6 13. BD ( 1) C 2- H 6 66.2 117.4 67.3 116.8 1.2 -- -- -- 14. BD ( 1) O 3- H 4 111.1 106.7 112.1 106.8 1.0 -- -- -- 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 3 26. BD*( 1) C 2- H 5 1.00 1.06 0.029 6. LP ( 1) O 3 27. BD*( 1) C 2- H 6 1.09 1.04 0.030 6. LP ( 1) O 3 35. RY ( 1) C 1 0.57 1.54 0.027 7. BD ( 1) C 1- C 2 30. BD*( 1) C 7- H 9 1.24 1.08 0.033 7. BD ( 1) C 1- C 2 33. BD*( 1) C 11- H 13 1.25 1.07 0.033 7. BD ( 1) C 1- C 2 55. RY ( 1) O 3 1.43 1.96 0.047 7. BD ( 1) C 1- C 2 68. RY ( 1) C 7 1.11 1.39 0.035 7. BD ( 1) C 1- C 2 81. RY ( 1) C 11 1.06 1.39 0.034 8. BD ( 1) C 1- O 3 21. BD*( 1) C 1- C 2 0.92 0.91 0.026 8. BD ( 1) C 1- O 3 25. BD*( 1) C 2- O 3 9.16 0.69 0.071 8. BD ( 1) C 1- O 3 26. BD*( 1) C 2- H 5 1.11 1.01 0.030 8. BD ( 1) C 1- O 3 27. BD*( 1) C 2- H 6 0.99 0.99 0.028 8. BD ( 1) C 1- O 3 31. BD*( 1) C 7- H 10 1.44 1.00 0.034 8. BD ( 1) C 1- O 3 32. BD*( 1) C 11- H 12 1.50 0.99 0.034 8. BD ( 1) C 1- O 3 46. RY ( 2) C 2 1.48 1.83 0.047 9. BD ( 1) C 1- C 7 24. BD*( 1) C 1- C 11 0.63 0.98 0.022 9. BD ( 1) C 1- C 7 27. BD*( 1) C 2- H 6 1.12 1.04 0.030 9. BD ( 1) C 1- C 7 34. BD*( 1) C 11- H 14 1.10 1.04 0.030 9. BD ( 1) C 1- C 7 45. RY ( 1) C 2 1.07 1.64 0.037 9. BD ( 1) C 1- C 7 81. RY ( 1) C 11 0.86 1.38 0.031 10. BD ( 1) C 1- C 11 23. BD*( 1) C 1- C 7 0.63 0.99 0.022 10. BD ( 1) C 1- C 11 26. BD*( 1) C 2- H 5 1.12 1.06 0.031 10. BD ( 1) C 1- C 11 29. BD*( 1) C 7- H 8 0.95 1.07 0.028 10. BD ( 1) C 1- C 11 45. RY ( 1) C 2 1.08 1.64 0.038 10. BD ( 1) C 1- C 11 68. RY ( 1) C 7 0.90 1.38 0.031 11. BD ( 1) C 2- O 3 21. BD*( 1) C 1- C 2 0.76 1.05 0.025 11. BD ( 1) C 2- O 3 22. BD*( 1) C 1- O 3 7.57 0.68 0.064 11. BD ( 1) C 2- O 3 23. BD*( 1) C 1- C 7 0.58 1.08 0.022 11. BD ( 1) C 2- O 3 24. BD*( 1) C 1- C 11 0.61 1.07 0.023 12. BD ( 1) C 2- H 5 24. BD*( 1) C 1- C 11 2.71 0.92 0.045 12. BD ( 1) C 2- H 5 28. BD*( 1) O 3- H 4 0.89 0.91 0.025 12. BD ( 1) C 2- H 5 36. RY ( 2) C 1 1.34 1.50 0.040 12. BD ( 1) C 2- H 5 56. RY ( 2) O 3 0.54 1.68 0.027 13. BD ( 1) C 2- H 6 23. BD*( 1) C 1- C 7 2.76 0.94 0.046 13. BD ( 1) C 2- H 6 35. RY ( 1) C 1 1.52 1.49 0.042 14. BD ( 1) O 3- H 4 26. BD*( 1) C 2- H 5 0.71 1.22 0.026 14. BD ( 1) O 3- H 4 35. RY ( 1) C 1 0.79 1.71 0.033 14. BD ( 1) O 3- H 4 45. RY ( 1) C 2 0.65 1.81 0.031 15. BD ( 1) C 7- H 8 22. BD*( 1) C 1- O 3 1.41 0.46 0.023 15. BD ( 1) C 7- H 8 24. BD*( 1) C 1- C 11 3.71 0.85 0.050 16. BD ( 1) C 7- H 9 21. BD*( 1) C 1- C 2 3.99 0.83 0.051 16. BD ( 1) C 7- H 9 22. BD*( 1) C 1- O 3 1.36 0.46 0.022 17. BD ( 1) C 7- H 10 22. BD*( 1) C 1- O 3 11.91 0.46 0.066 18. BD ( 1) C 11- H 12 22. BD*( 1) C 1- O 3 11.84 0.47 0.066 19. BD ( 1) C 11- H 13 21. BD*( 1) C 1- C 2 3.71 0.84 0.050 19. BD ( 1) C 11- H 13 22. BD*( 1) C 1- O 3 1.94 0.47 0.027 20. BD ( 1) C 11- H 14 22. BD*( 1) C 1- O 3 0.83 0.48 0.018 20. BD ( 1) C 11- H 14 23. BD*( 1) C 1- C 7 3.54 0.88 0.050 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.50005 2. CR ( 1) C 2 2.00000 -10.47593 3. CR ( 1) O 3 2.00000 -19.45703 4. CR ( 1) C 7 2.00000 -10.37794 5. CR ( 1) C 11 2.00000 -10.38907 6. LP ( 1) O 3 1.98876 -0.78554 27(v),26(v),35(v) 7. BD ( 1) C 1- C 2 1.98500 -0.79420 55(v),33(v),30(v),68(v) 81(v) 8. BD ( 1) C 1- O 3 1.96506 -0.73770 25(g),32(v),46(v),31(v) 26(v),27(v),21(g) 9. BD ( 1) C 1- C 7 1.98606 -0.78019 27(v),34(v),45(v),81(v) 24(g) 10. BD ( 1) C 1- C 11 1.98752 -0.78708 26(v),45(v),29(v),68(v) 23(g) 11. BD ( 1) C 2- O 3 1.97948 -0.87210 22(g),21(g),24(v),23(v) 12. BD ( 1) C 2- H 5 1.98862 -0.72315 24(v),36(v),28(v),56(v) 13. BD ( 1) C 2- H 6 1.99081 -0.73257 23(v),35(v) 14. BD ( 1) O 3- H 4 1.99339 -0.95202 35(v),26(v),45(v) 15. BD ( 1) C 7- H 8 1.98132 -0.65800 24(v),22(v) 16. BD ( 1) C 7- H 9 1.97913 -0.65528 21(v),22(v) 17. BD ( 1) C 7- H 10 1.94586 -0.65355 22(v) 18. BD ( 1) C 11- H 12 1.94669 -0.66236 22(v) 19. BD ( 1) C 11- H 13 1.97829 -0.66592 21(v),22(v) 20. BD ( 1) C 11- H 14 1.98417 -0.67416 23(v),22(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.02215 0.17602 22. BD*( 1) C 1- O 3 0.14842 -0.19531 23. BD*( 1) C 1- C 7 0.01620 0.20742 24. BD*( 1) C 1- C 11 0.01684 0.19675 25. BD*( 1) C 2- O 3 0.02321 -0.05214 26. BD*( 1) C 2- H 5 0.01104 0.27032 27. BD*( 1) C 2- H 6 0.00985 0.25571 28. BD*( 1) O 3- H 4 0.00600 0.18363 29. BD*( 1) C 7- H 8 0.00388 0.28297 30. BD*( 1) C 7- H 9 0.00541 0.28253 31. BD*( 1) C 7- H 10 0.00468 0.26104 32. BD*( 1) C 11- H 12 0.00566 0.25566 33. BD*( 1) C 11- H 13 0.00584 0.27206 34. BD*( 1) C 11- H 14 0.00444 0.25881 35. RY ( 1) C 1 0.00407 0.75688 36. RY ( 2) C 1 0.00285 0.77799 37. RY ( 3) C 1 0.00190 1.50350 38. RY ( 4) C 1 0.00107 1.45969 39. RY ( 5) C 1 0.00071 1.63375 40. RY ( 6) C 1 0.00052 1.51424 41. RY ( 7) C 1 0.00037 1.89457 42. RY ( 8) C 1 0.00030 1.56781 43. RY ( 9) C 1 0.00008 2.18999 44. RY (10) C 1 0.00001 3.32847 45. RY ( 1) C 2 0.00403 0.85532 46. RY ( 2) C 2 0.00175 1.09490 47. RY ( 3) C 2 0.00071 1.39921 48. RY ( 4) C 2 0.00066 1.32346 49. RY ( 5) C 2 0.00019 0.75110 50. RY ( 6) C 2 0.00003 1.19524 51. RY ( 7) C 2 0.00002 1.70901 52. RY ( 8) C 2 0.00001 2.04048 53. RY ( 9) C 2 0.00000 1.96236 54. RY (10) C 2 0.00000 3.14030 55. RY ( 1) O 3 0.00185 1.16293 56. RY ( 2) O 3 0.00088 0.95268 57. RY ( 3) O 3 0.00048 0.95164 58. RY ( 4) O 3 0.00025 1.74308 59. RY ( 5) O 3 0.00007 1.64031 60. RY ( 6) O 3 0.00001 1.52296 61. RY ( 7) O 3 0.00001 2.47447 62. RY ( 8) O 3 0.00000 2.48711 63. RY ( 9) O 3 0.00000 1.99834 64. RY (10) O 3 0.00000 1.81174 65. RY ( 1) H 4 0.00072 0.44424 66. RY ( 1) H 5 0.00059 0.41642 67. RY ( 1) H 6 0.00059 0.41331 68. RY ( 1) C 7 0.00311 0.59311 69. RY ( 2) C 7 0.00093 0.66204 70. RY ( 3) C 7 0.00036 0.79375 71. RY ( 4) C 7 0.00009 1.56029 72. RY ( 5) C 7 0.00005 1.59983 73. RY ( 6) C 7 0.00002 1.71225 74. RY ( 7) C 7 0.00001 2.10136 75. RY ( 8) C 7 0.00000 2.09052 76. RY ( 9) C 7 0.00000 2.42116 77. RY (10) C 7 0.00000 2.25919 78. RY ( 1) H 8 0.00062 0.49740 79. RY ( 1) H 9 0.00051 0.49721 80. RY ( 1) H 10 0.00042 0.49850 81. RY ( 1) C 11 0.00297 0.59922 82. RY ( 2) C 11 0.00035 1.03732 83. RY ( 3) C 11 0.00026 1.13298 84. RY ( 4) C 11 0.00009 1.01383 85. RY ( 5) C 11 0.00004 1.35637 86. RY ( 6) C 11 0.00002 2.10017 87. RY ( 7) C 11 0.00001 1.65677 88. RY ( 8) C 11 0.00000 2.04113 89. RY ( 9) C 11 0.00000 2.93622 90. RY (10) C 11 0.00000 1.80152 91. RY ( 1) H 12 0.00046 0.48829 92. RY ( 1) H 13 0.00058 0.48640 93. RY ( 1) H 14 0.00063 0.48673 ------------------------------- Total Lewis 39.68016 ( 99.2004%) Valence non-Lewis 0.28361 ( 0.7090%) Rydberg non-Lewis 0.03623 ( 0.0906%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 3 S 1 7 S 1 11 S 2 3 S 2 5 S 2 6 S 3 4 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2021061 words of 99961724 available 27 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 61 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.22 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.74154, f(w)=0.88342 converged after 39 iterations Reference 2: rho*=0.31984, f(w)=0.91391 converged after 73 iterations Multi-ref( 2): D(W)=0.03633, F(W)=0.01508 converged after 198 iterations 1 reference structure has low weight (<35.0% of 74.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.31984 0.01911 0.91391 0.92836 0.92836 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 0 1 0 0 0 1 0 0 0 2. C 1 0 1 0 1 1 0 0 0 0 0 0 0 0 3. O 1 1 1 1 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 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 6. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. C 1 0 0 0 0 0 0 1 1 1 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 11. C 1 0 0 0 0 0 0 0 0 0 0 1 1 1 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 85.45 2 2.66 ( C 1- O 3), C 1- C 7, ( C 7- H 10), O 3 3 2.62 ( C 1- O 3), C 1- C 11, ( C 11- H 12), O 3 4 (2) 2.14 C 1- C 2, ( C 1- O 3), ( C 2- O 3), O 3 5 0.65 ( C 1- C 7), C 1- C 11, ( C 11- H 14), C 7 6 0.60 ( C 1- C 2), C 1- C 11, ( C 11- H 13), C 2 7 0.58 C 1- C 2, ( C 1- C 11), ( C 2- H 5), H 5 8 0.58 ( C 1- C 2), C 1- C 7, ( C 7- H 9), C 2 9 0.50 C 1- C 2, ( C 1- C 11), ( C 2- H 5), C 11 10 0.46 ( C 1- O 3), C 1- C 7, ( C 7- H 8), O 3 11 0.43 ( C 1- O 3), C 1- C 11, ( C 11- H 13), O 3 12 0.43 C 2- O 3, ( C 2- H 6), ( O 3), H 6 13 0.41 C 1- C 7, ( C 1- C 11), ( C 7- H 8), C 11 14 0.40 ( C 1- O 3), C 1- C 7, ( C 7- H 9), O 3 15 0.36 ( C 1- C 2), C 1- C 11, ( C 11- H 13), H 13 16 0.36 ( C 1- C 7), C 1- C 11, ( C 11- H 14), H 14 17 0.33 ( C 1- C 2), C 1- C 7, ( C 7- H 9), H 9 18 0.30 C 1- C 2, ( C 1- C 7), ( C 2- H 6), C 7 19 0.29 ( C 1- O 3), C 1- C 11, ( C 11- H 12), H 12 20 0.24 ( C 1- O 3), C 1- C 7, ( C 7- H 10), H 10 21 0.21 C 1- C 2, ( C 1- C 7), ( C 2- H 6), H 6 22-23 0.01 --------------------------------------------------------------------------- 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 1.0188 0.9075 0.0000 0.0000 0.0000 1.0357 0.0000 0.0000 c --- 0.9559 0.3815 0.0000 0.0000 0.0000 0.9185 0.0000 0.0000 i --- 0.0629 0.5260 0.0000 0.0000 0.0000 0.1172 0.0000 0.0000 2. C t 1.0188 0.0117 0.9830 0.0000 0.9890 0.9907 0.0000 0.0000 0.0000 c 0.9559 --- 0.5441 0.0000 0.7077 0.7220 0.0000 0.0000 0.0000 i 0.0629 --- 0.4389 0.0000 0.2813 0.2687 0.0000 0.0000 0.0000 3. O t 0.9075 0.9830 1.0828 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3815 0.5441 --- 0.4444 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5260 0.4389 --- 0.5556 0.0000 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 0.4444 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5556 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9890 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7077 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2813 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9907 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 c 0.0000 0.7220 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2687 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 1.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.9913 0.9869 c 0.9185 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7142 0.7076 i 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2771 0.2793 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7142 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2771 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0033 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7076 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2793 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6953 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2757 0.0000 0.0000 11. C t 1.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1095 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 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0380 0.0000 0.0000 0.0000 c 0.0000 0.9285 0.0000 0.0000 0.0000 i 0.0000 0.1095 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9710 0.0000 0.0000 0.0000 0.0000 c 0.6953 0.0000 0.0000 0.0000 0.0000 i 0.2757 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0024 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0091 0.9709 0.9862 0.9899 c 0.0000 --- 0.6848 0.7034 0.7285 i 0.0000 --- 0.2861 0.2828 0.2614 12. H t 0.0000 0.9709 0.0029 0.0000 0.0000 c 0.0000 0.6848 --- 0.0000 0.0000 i 0.0000 0.2861 --- 0.0000 0.0000 13. H t 0.0000 0.9862 0.0000 0.0036 0.0000 c 0.0000 0.7034 0.0000 --- 0.0000 i 0.0000 0.2828 0.0000 --- 0.0000 14. H t 0.0000 0.9899 0.0000 0.0000 0.0036 c 0.0000 0.7285 0.0000 0.0000 --- i 0.0000 0.2614 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9999 3.1844 0.8156 2. C 3.9814 2.9297 1.0517 3. O 2.8904 1.3700 1.5205 4. H 1.0000 0.4444 0.5556 5. H 0.9890 0.7077 0.2813 6. H 0.9907 0.7220 0.2687 7. C 3.9849 3.0355 0.9493 8. H 0.9913 0.7142 0.2771 9. H 0.9869 0.7076 0.2793 10. H 0.9710 0.6953 0.2757 11. C 3.9851 3.0452 0.9399 12. H 0.9709 0.6848 0.2861 13. H 0.9862 0.7034 0.2828 14. H 0.9899 0.7285 0.2614 $NRTSTR STR ! Wgt = 85.45% LONE 3 1 END BOND S 1 2 S 1 3 S 1 7 S 1 11 S 2 3 S 2 5 S 2 6 S 3 4 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 END END $END Maximum scratch memory used by NBO was 2168846 words Maximum scratch memory used by G09NBO was 52408 words Read Unf file /scratch/webmo-13362/152754/Gau-30697.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H9O(+1) NAtoms= 14 NBasis= 93 NBsUse= 93 ICharg= 1 Multip= 1 NE= 40 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= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -232.754324856 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H9O1(1+)\BESSELMAN\03-Sep-20 17\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C4H9O(+1)\\1,1\C\C,1,1.469952338\O,1,1.691906546,2,55.89572028\H,3 ,0.981368622,1,110.9999792,2,101.2747773,0\H,2,1.086241298,1,119.81478 54,3,101.0879704,0\H,2,1.087684744,1,119.6915145,3,-106.067902,0\C,1,1 .49280213,2,119.7963451,3,-92.84793471,0\H,7,1.092253046,1,112.3416086 ,2,21.97774103,0\H,7,1.093124963,1,111.4892086,2,145.9124829,0\H,7,1.0 99375543,1,107.0726224,2,-96.43473864,0\C,1,1.495634777,2,119.9490734, 3,97.63879809,0\H,11,1.09907012,1,107.0074337,2,101.8584605,0\H,11,1.0 9379706,1,111.5342013,2,-141.2270983,0\H,11,1.094268589,1,113.2931386, 2,-16.0763493,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-232.7543249\RM SD=7.822e-09\Dipole=-0.1426186,-0.5902153,0.3920645\Quadrupole=-1.8443 589,0.5027891,1.3415699,-2.1098612,0.9582117,-1.0366879\PG=C01 [X(C4H9 O1)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 43.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 3 15:57:20 2017.