Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265147/Gau-19407.inp" -scrdir="/scratch/webmo-13362/265147/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19408. 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 1-Jun-2018 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------- Formamide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.36353 B2 1.00906 B3 1.01133 B4 1.22466 B5 1.10475 A1 121.17148 A2 118.22085 A3 124.67987 A4 112.39603 D1 -163.63885 D2 170.87794 D3 -10.50274 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.363534 3 1 0 0.863372 0.000000 1.885823 4 1 0 -0.855027 -0.251018 1.841762 5 8 0 -0.994355 -0.159663 -0.696820 6 1 0 1.004306 0.186187 -0.420916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363534 0.000000 3 H 2.074064 1.009057 0.000000 4 H 2.046013 1.011328 1.737195 0.000000 5 O 1.224661 2.293315 3.185387 2.544044 0.000000 6 H 1.104747 2.056102 2.318528 2.961077 2.047042 6 6 H 0.000000 Stoichiometry CH3NO Framework group C1[X(CH3NO)] Deg. of freedom 12 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 0.157951 0.392146 0.001367 2 7 0 -1.088396 -0.159999 -0.029934 3 1 0 -1.913443 0.404866 0.105792 4 1 0 -1.169029 -1.164083 0.060050 5 8 0 1.203037 -0.246273 0.004503 6 1 0 0.129242 1.496518 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5942613 11.2375402 9.7406616 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 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 **** 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 **** There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8273194754 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1744924. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -168.927956095 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 Fully in-core method, ICMem= 8041665. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1875327334D-01 E2= -0.6164399929D-01 alpha-beta T2 = 0.1045296051D+00 E2= -0.3432292649D+00 beta-beta T2 = 0.1875327334D-01 E2= -0.6164399929D-01 ANorm= 0.1068660915D+01 E2 = -0.4665172635D+00 EUMP2 = -0.16939447335854D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53350 -15.59842 -11.36004 -1.37362 -1.21379 Alpha occ. eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59984 -0.56208 Alpha occ. eigenvalues -- -0.42966 -0.41344 Alpha virt. eigenvalues -- 0.19659 0.21663 0.25369 0.31036 0.42595 Alpha virt. eigenvalues -- 0.53397 0.75294 0.75942 0.85900 0.92173 Alpha virt. eigenvalues -- 0.95375 0.96641 1.06556 1.11708 1.15419 Alpha virt. eigenvalues -- 1.18230 1.30773 1.33688 1.45323 1.51106 Alpha virt. eigenvalues -- 1.64220 1.72617 1.78320 1.97616 2.07586 Alpha virt. eigenvalues -- 2.15169 2.17670 2.34099 2.44840 2.57569 Alpha virt. eigenvalues -- 2.64047 2.81293 2.96068 3.01372 3.26720 Alpha virt. eigenvalues -- 3.36555 4.15353 4.27128 4.58538 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.53350 -15.59842 -11.36004 -1.37362 -1.21379 1 1 C 1S 0.00000 0.00002 0.99574 -0.12308 -0.03951 2 2S 0.00051 0.00021 0.02604 0.24073 0.08319 3 2PX -0.00004 -0.00019 -0.00027 0.10914 -0.19945 4 2PY 0.00002 -0.00009 -0.00047 -0.09869 -0.00261 5 2PZ 0.00000 0.00000 -0.00004 0.00001 -0.00121 6 3S -0.00033 0.00117 -0.00598 0.06656 0.01899 7 3PX -0.00043 -0.00057 0.00154 -0.00792 -0.00371 8 3PY 0.00031 -0.00042 -0.00219 0.02610 0.01202 9 3PZ 0.00000 0.00004 0.00003 0.00041 -0.00025 10 4XX -0.00060 -0.00013 -0.00093 0.01977 0.00965 11 4YY -0.00024 -0.00006 -0.00161 -0.00168 -0.00067 12 4ZZ -0.00003 -0.00006 -0.00257 -0.01880 -0.00383 13 4XY 0.00037 -0.00002 -0.00025 -0.02044 0.02321 14 4XZ 0.00000 0.00000 0.00002 0.00011 0.00006 15 4YZ 0.00000 -0.00001 0.00001 -0.00004 0.00011 16 2 N 1S 0.00000 0.99489 -0.00030 -0.05513 -0.18652 17 2S -0.00002 0.02516 0.00018 0.11537 0.38846 18 2PX -0.00002 0.00004 -0.00012 0.04214 0.02247 19 2PY 0.00003 0.00007 -0.00014 0.00883 0.02024 20 2PZ 0.00000 0.00032 0.00000 0.00437 0.01755 21 3S -0.00001 -0.00169 0.00105 0.10496 0.40601 22 3PX 0.00001 -0.00041 -0.00058 0.02027 0.00615 23 3PY -0.00006 -0.00016 0.00076 -0.00248 0.00948 24 3PZ 0.00000 -0.00020 -0.00001 0.00233 0.01040 25 4XX -0.00005 -0.00360 -0.00062 0.01057 0.01408 26 4YY 0.00006 -0.00360 -0.00026 0.00313 0.01803 27 4ZZ -0.00004 -0.00352 0.00003 -0.00274 -0.00985 28 4XY 0.00008 0.00001 -0.00029 0.00206 -0.00168 29 4XZ 0.00000 0.00000 -0.00003 0.00005 -0.00224 30 4YZ 0.00000 0.00000 0.00001 -0.00008 0.00019 31 3 H 1S 0.00004 0.00023 -0.00016 0.02295 0.11541 32 2S -0.00004 0.00031 -0.00018 0.00007 0.00255 33 4 H 1S -0.00003 0.00026 0.00016 0.02632 0.10751 34 2S -0.00003 0.00029 0.00028 -0.00097 0.00120 35 5 O 1S 0.99470 0.00001 -0.00031 -0.18252 0.08000 36 2S 0.02097 0.00002 0.00045 0.40210 -0.17821 37 2PX -0.00136 0.00001 -0.00027 -0.11269 0.01575 38 2PY 0.00079 0.00000 0.00014 0.06387 -0.02840 39 2PZ 0.00000 0.00000 0.00000 -0.00031 -0.00017 40 3S 0.00445 -0.00021 -0.00207 0.36786 -0.16949 41 3PX 0.00005 0.00016 0.00127 -0.04689 0.00234 42 3PY -0.00001 0.00012 -0.00055 0.02174 -0.01137 43 3PZ 0.00000 -0.00001 -0.00001 -0.00006 -0.00011 44 4XX -0.00369 -0.00001 0.00000 0.01326 -0.00149 45 4YY -0.00381 0.00007 0.00007 0.00222 -0.00358 46 4ZZ -0.00411 -0.00001 0.00026 -0.00183 0.00052 47 4XY -0.00015 -0.00002 0.00001 -0.00986 0.00306 48 4XZ 0.00000 0.00000 0.00000 0.00004 0.00001 49 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00003 50 6 H 1S -0.00002 -0.00005 -0.00007 0.03202 0.02185 51 2S -0.00015 0.00003 0.00267 -0.01257 0.00085 6 7 8 9 10 O O O O O Eigenvalues -- -0.84761 -0.74485 -0.66672 -0.59984 -0.56208 1 1 C 1S -0.13549 -0.01710 0.04056 0.02621 -0.00213 2 2S 0.29294 0.04611 -0.08897 -0.07624 0.00277 3 2PX -0.12106 -0.09043 -0.26936 -0.21030 -0.02890 4 2PY 0.13851 -0.23703 -0.18059 0.27815 0.00672 5 2PZ -0.00504 -0.00794 -0.01019 -0.01651 0.31762 6 3S 0.21487 -0.01697 -0.12790 0.01806 0.00611 7 3PX -0.03822 -0.01667 -0.01885 -0.03598 -0.00622 8 3PY 0.07770 -0.04041 -0.09658 0.08817 0.00231 9 3PZ 0.00199 -0.00094 -0.00147 -0.00702 0.16935 10 4XX 0.00237 -0.00161 0.01482 -0.01055 -0.00114 11 4YY 0.01560 -0.00183 -0.01795 0.01902 0.00200 12 4ZZ -0.01257 -0.00234 0.00269 0.00470 -0.00062 13 4XY 0.00530 0.01401 0.00768 0.02171 0.00178 14 4XZ 0.00102 0.00098 0.00096 0.00041 0.00335 15 4YZ 0.00048 0.00062 0.00070 0.00101 -0.01865 16 2 N 1S 0.04872 0.00303 -0.00814 -0.00361 0.00900 17 2S -0.10298 -0.00509 0.01696 0.00924 -0.02229 18 2PX 0.23281 0.33939 0.13562 0.11118 0.02640 19 2PY 0.19520 -0.24683 0.32182 -0.16034 -0.00689 20 2PZ -0.01766 -0.02038 -0.01246 -0.02570 0.33719 21 3S -0.15261 -0.00034 0.03831 0.00048 -0.03057 22 3PX 0.12177 0.19764 0.08127 0.06719 0.02160 23 3PY 0.09111 -0.15878 0.22412 -0.10726 -0.00393 24 3PZ -0.01129 -0.01227 -0.00916 -0.01870 0.25397 25 4XX 0.00424 -0.00870 0.01244 -0.01465 -0.00273 26 4YY -0.01735 0.00264 -0.02080 0.01359 -0.00140 27 4ZZ 0.00280 0.00039 -0.00013 0.00005 0.00389 28 4XY 0.01403 0.01937 -0.00236 0.01371 0.00074 29 4XZ 0.00402 0.00675 0.00054 0.00202 0.01191 30 4YZ 0.00276 -0.00658 0.00600 -0.00414 0.00548 31 3 H 1S -0.08455 -0.23671 0.04614 -0.11986 0.00012 32 2S -0.02416 -0.09149 0.01689 -0.06935 -0.00151 33 4 H 1S -0.14899 0.11075 -0.18842 0.10067 0.01052 34 2S -0.04248 0.03048 -0.07438 0.06309 0.00594 35 5 O 1S 0.06463 0.02796 -0.05341 -0.06161 -0.00278 36 2S -0.14879 -0.06244 0.12154 0.13613 0.00584 37 2PX -0.06827 -0.13900 0.10534 0.42990 0.01496 38 2PY 0.07423 -0.08179 -0.26790 -0.14038 -0.02808 39 2PZ -0.00190 -0.00456 -0.00542 -0.01343 0.34853 40 3S -0.18005 -0.09273 0.19958 0.28604 0.01499 41 3PX -0.04046 -0.07599 0.05442 0.25526 0.00834 42 3PY 0.03536 -0.04671 -0.15276 -0.07988 -0.01817 43 3PZ -0.00201 -0.00261 -0.00404 -0.00883 0.23718 44 4XX 0.00123 0.01304 0.00074 -0.02905 -0.00070 45 4YY 0.00050 -0.00730 -0.01265 0.00344 -0.00101 46 4ZZ -0.00099 -0.00089 0.00267 0.00520 0.00028 47 4XY -0.00609 0.00069 0.01730 0.01576 0.00158 48 4XZ 0.00030 0.00041 0.00060 0.00106 -0.02636 49 4YZ -0.00024 -0.00030 -0.00036 -0.00068 0.01562 50 6 H 1S 0.17570 -0.10018 -0.14191 0.13742 0.00762 51 2S 0.06307 -0.07433 -0.07987 0.11396 0.00628 11 12 13 14 15 O O V V V Eigenvalues -- -0.42966 -0.41344 0.19659 0.21663 0.25369 1 1 C 1S 0.01054 -0.00109 -0.00152 -0.00220 0.06714 2 2S -0.00935 0.00555 -0.00582 0.00521 -0.07653 3 2PX -0.02471 -0.01684 0.01319 0.05998 0.04304 4 2PY -0.11435 -0.02133 0.02126 0.10184 -0.20346 5 2PZ 0.01871 -0.06979 0.44866 -0.10806 -0.00957 6 3S -0.11040 -0.02391 0.09927 0.20184 -1.16341 7 3PX 0.09444 0.01490 -0.01523 0.09910 0.14690 8 3PY 0.00935 0.00948 0.02976 0.15722 -0.52673 9 3PZ 0.01826 -0.07026 0.75256 -0.22764 -0.00956 10 4XX 0.04577 0.00782 0.00025 0.00372 -0.00624 11 4YY -0.04965 -0.00751 -0.00033 0.00426 0.00986 12 4ZZ 0.00028 -0.00117 -0.00057 -0.00279 0.00259 13 4XY 0.02567 0.00549 0.00008 0.00121 0.01467 14 4XZ 0.00829 -0.04688 -0.01494 0.00229 0.00004 15 4YZ -0.00126 0.00605 0.02384 -0.00738 0.00059 16 2 N 1S -0.03565 0.00559 -0.03192 -0.10658 -0.04365 17 2S 0.06910 -0.01760 0.04116 0.11819 0.05584 18 2PX 0.15703 0.04927 -0.05778 -0.17093 0.09554 19 2PY 0.06640 0.00868 -0.01078 -0.00669 -0.20031 20 2PZ -0.06209 0.45340 -0.20054 0.09286 0.01039 21 3S 0.27029 0.00349 0.42117 1.62676 0.66872 22 3PX 0.13496 0.05080 -0.15403 -0.52810 0.35379 23 3PY 0.07162 0.00524 -0.05099 -0.02841 -0.60602 24 3PZ -0.05353 0.42806 -0.35401 0.23334 0.02059 25 4XX -0.00079 -0.00218 -0.00805 -0.02844 -0.00124 26 4YY -0.00929 -0.00354 -0.00629 -0.02340 -0.01383 27 4ZZ -0.00240 0.00426 -0.00909 -0.03132 -0.01108 28 4XY 0.00266 0.00027 0.00002 0.00032 -0.01122 29 4XZ 0.00176 0.00194 0.02593 -0.00920 0.00036 30 4YZ 0.00028 0.00362 0.01536 -0.00402 -0.00214 31 3 H 1S -0.04332 0.00830 -0.03245 -0.04659 0.02408 32 2S -0.05193 0.00605 -0.34095 -1.46268 0.68479 33 4 H 1S -0.03398 0.00748 -0.02783 -0.04193 -0.05479 34 2S -0.06737 -0.00774 -0.27568 -0.86229 -1.34623 35 5 O 1S -0.00052 -0.00025 -0.00101 -0.00406 -0.00135 36 2S 0.00931 0.00091 0.00564 0.02661 0.00681 37 2PX 0.27509 0.05130 -0.01005 -0.05284 0.01195 38 2PY 0.50162 0.07774 -0.01825 -0.07436 0.02317 39 2PZ 0.07412 -0.39660 -0.32520 0.07996 0.01045 40 3S -0.02806 0.00218 -0.00413 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2S -0.31495 -0.65929 0.09292 -0.44213 -0.56649 36 37 38 39 40 V V V V V Eigenvalues -- 1.97616 2.07586 2.15169 2.17670 2.34099 1 1 C 1S -0.00927 0.03075 -0.00079 0.01498 -0.03808 2 2S -0.15418 0.18409 0.01245 0.15654 -0.09437 3 2PX -0.00945 -0.18547 0.00591 -0.01488 0.08853 4 2PY 0.07073 -0.06654 0.00322 0.15950 0.02705 5 2PZ 0.09664 0.02573 -0.12965 0.00809 0.00396 6 3S 0.76044 -1.94819 -0.03769 -0.70121 0.09350 7 3PX -0.31436 -0.39303 0.03731 0.23609 0.24657 8 3PY 0.17738 1.13921 0.08741 1.25753 0.10728 9 3PZ -0.03116 0.03901 -0.13166 0.00258 -0.04476 10 4XX 0.00158 -0.10609 -0.01075 -0.37975 0.19383 11 4YY 0.16526 -0.31147 0.01647 0.40098 0.16806 12 4ZZ -0.18585 0.50313 -0.00369 0.10123 -0.57505 13 4XY 0.09849 0.02897 -0.03792 -0.23260 -0.07063 14 4XZ -0.06052 -0.04138 0.10049 0.00162 0.06243 15 4YZ 0.26876 0.02101 -0.12847 0.01591 0.07546 16 2 N 1S 0.00422 0.00150 -0.00388 -0.02478 -0.03038 17 2S 0.05057 -0.14463 -0.01145 0.16128 -0.43986 18 2PX -0.06390 -0.04662 0.01949 0.28328 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-0.11908 39 2PZ 0.08450 0.02844 -0.06288 0.00308 -0.01009 40 3S -0.15461 2.06327 0.04180 0.88974 -0.21237 41 3PX 0.14303 -0.53500 -0.03293 -0.49027 0.04899 42 3PY -0.06502 0.21093 -0.02130 -0.33424 0.02776 43 3PZ -0.03053 -0.03243 0.08285 -0.00429 0.02269 44 4XX 0.08969 -0.45861 0.00627 0.33846 -0.22245 45 4YY 0.18439 -0.31607 -0.08291 -0.66238 -0.29814 46 4ZZ -0.21521 0.47212 0.05924 0.17554 0.42391 47 4XY 0.10945 -0.30707 -0.02231 0.19506 -0.43021 48 4XZ 0.32839 0.09233 0.27635 -0.02567 -0.06145 49 4YZ 0.04499 -0.00939 0.84601 -0.07339 -0.07463 50 6 H 1S -0.28013 0.21021 -0.03388 -0.60040 -0.14341 51 2S -0.13618 -0.26285 -0.02207 -0.26018 -0.07979 41 42 43 44 45 V V V V V Eigenvalues -- 2.44840 2.57569 2.64047 2.81293 2.96068 1 1 C 1S -0.01518 -0.03595 -0.02532 0.08051 -0.00770 2 2S 0.05302 -0.21765 -0.18059 -0.17111 0.07188 3 2PX 0.06910 0.25993 0.22643 0.46818 -0.10428 4 2PY -0.18822 0.10799 0.06883 0.20380 -0.06313 5 2PZ 0.04501 0.12448 -0.15686 0.03603 0.17926 6 3S -0.69210 0.09218 -0.05480 -1.95562 0.48904 7 3PX -0.26243 -0.12976 -0.16925 0.78070 -0.20913 8 3PY 0.89741 0.45210 0.52234 0.88556 -0.21560 9 3PZ 0.05481 0.25976 -0.26681 0.03640 0.14514 10 4XX 0.25339 0.14287 0.13318 -0.23615 0.02304 11 4YY -0.37032 0.10064 -0.05662 -0.31347 0.08001 12 4ZZ 0.10401 -0.46500 -0.23520 0.72456 -0.09587 13 4XY -0.55903 0.06064 -0.04205 0.36105 0.14571 14 4XZ -0.00312 -0.22254 0.24601 0.05740 0.95418 15 4YZ -0.06202 -0.43336 0.54397 -0.04074 -0.29437 16 2 N 1S -0.01894 0.01067 0.01004 -0.07034 0.01946 17 2S 0.00301 -0.01772 -0.00942 -0.58054 0.07130 18 2PX 0.12758 -0.04606 -0.00984 -0.02630 -0.05067 19 2PY 0.00598 -0.02213 -0.00817 -0.01661 -0.02315 20 2PZ 0.00918 -0.00919 -0.00249 0.01323 0.04424 21 3S 0.47730 -0.16285 -0.11250 2.56166 -0.56716 22 3PX 0.48766 0.60392 0.58070 1.25572 -0.28779 23 3PY -1.12178 -0.11419 -0.26700 0.25014 -0.08289 24 3PZ -0.03270 -0.26153 0.18233 0.04585 0.05836 25 4XX -0.40600 0.06835 0.01351 0.34888 -0.20824 26 4YY 0.59387 -0.34243 -0.26271 0.20902 0.08179 27 4ZZ -0.17759 0.24678 0.24823 -0.75325 0.16143 28 4XY 0.21339 0.62036 0.50611 0.46594 -0.04838 29 4XZ 0.04848 -0.36110 0.64718 0.03623 0.29843 30 4YZ -0.29307 -0.19421 0.07759 -0.01379 0.23855 31 3 H 1S 0.51168 0.55705 0.59263 -0.05726 0.07245 32 2S 0.20578 0.09248 0.09271 0.09869 -0.05325 33 4 H 1S -0.88387 0.16373 0.08046 -0.42236 0.02029 34 2S -0.19587 -0.00337 -0.05522 0.05368 -0.00352 35 5 O 1S -0.00818 0.00278 0.00223 -0.00629 0.00491 36 2S -0.60803 -0.16460 -0.21306 0.26784 0.07078 37 2PX 0.34432 0.11281 0.11276 -0.28437 -0.03811 38 2PY -0.22019 -0.02527 -0.03947 0.19857 0.01280 39 2PZ 0.01965 0.05046 -0.04911 -0.00017 -0.02062 40 3S 1.32614 0.31959 0.46679 0.10317 -0.19497 41 3PX -0.47436 -0.18300 -0.21407 -0.08081 0.11166 42 3PY 0.19011 -0.06023 -0.03344 -0.36026 0.01303 43 3PZ -0.05708 -0.17548 0.20105 -0.03919 -0.37750 44 4XX -0.05002 0.16319 0.15785 0.32226 -0.03083 45 4YY -0.04143 -0.37647 -0.27039 -0.28497 0.03788 46 4ZZ -0.24091 0.17748 0.06720 0.12521 0.04948 47 4XY 0.07621 0.01299 0.07066 0.30555 -0.00719 48 4XZ 0.12567 0.35205 -0.42265 0.07623 0.73973 49 4YZ -0.04177 0.05383 -0.05199 -0.05120 -0.54092 50 6 H 1S 0.20718 -0.20284 -0.08760 0.23648 -0.05165 51 2S -0.38585 -0.20979 -0.24649 -0.26252 0.06834 46 47 48 49 50 V V V V V Eigenvalues -- 3.01372 3.26720 3.36555 4.15353 4.27128 1 1 C 1S 0.00755 -0.06244 0.01528 -0.10507 -0.00686 2 2S -0.37351 -0.62348 -1.14995 0.91302 -0.15580 3 2PX 0.35459 -0.92056 -0.68596 -0.18459 -0.08058 4 2PY 0.31177 0.44996 0.48083 -0.03481 -0.08783 5 2PZ 0.04877 -0.00145 -0.00565 -0.00756 -0.00561 6 3S -1.63054 -0.59623 -1.44918 -0.24131 -2.33169 7 3PX 0.83607 -0.53579 -0.50610 0.93529 -1.01450 8 3PY 0.37984 0.63178 0.27725 0.01278 1.39964 9 3PZ 0.05882 -0.00250 -0.00049 0.00906 0.00237 10 4XX -0.29679 0.40843 -0.97641 -0.33235 0.25108 11 4YY -0.14492 -0.74084 0.71419 -0.47701 0.00895 12 4ZZ 0.29195 0.06390 0.47978 -0.44185 0.11708 13 4XY -0.86738 0.59376 0.31235 0.16507 0.03414 14 4XZ 0.13947 0.02096 -0.02714 0.01253 0.00507 15 4YZ -0.10014 -0.01265 0.02067 0.00656 0.00280 16 2 N 1S -0.06211 0.01429 -0.02869 -0.44370 -0.17638 17 2S -0.11545 -0.10062 0.10099 0.94039 0.39435 18 2PX 0.29278 -0.16139 0.16142 -0.06980 -0.02138 19 2PY 0.11867 -0.10858 0.10660 -0.03808 0.02836 20 2PZ 0.02035 -0.00615 0.00360 -0.02034 -0.01065 21 3S 1.70625 -0.06668 0.28085 3.54066 1.55696 22 3PX 0.86045 -0.24116 0.33059 0.30340 0.34586 23 3PY 0.74587 -0.11876 -0.09475 0.26608 -0.50640 24 3PZ 0.01973 0.01374 -0.00681 0.07281 0.02658 25 4XX 1.02261 -0.04293 -0.15142 -1.40420 -0.64696 26 4YY -0.74041 -0.10408 0.20533 -1.40910 -0.60961 27 4ZZ -0.35056 0.10763 -0.12575 -1.45882 -0.49698 28 4XY 0.11370 -0.47540 0.56238 0.00359 -0.01039 29 4XZ 0.02626 -0.03959 0.04782 0.00366 0.01725 30 4YZ 0.13212 0.01688 -0.03603 0.00850 -0.02743 31 3 H 1S -0.35832 -0.21678 0.32306 0.10912 0.20599 32 2S 0.10053 -0.03722 -0.05523 -0.48621 -0.16027 33 4 H 1S 0.46150 0.09328 -0.22050 0.15592 -0.03844 34 2S 0.04501 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0.61664 7 3PX -0.57280 8 3PY 0.64581 9 3PZ -0.00448 10 4XX -2.29695 11 4YY -1.79931 12 4ZZ -1.58899 13 4XY 0.06465 14 4XZ -0.01518 15 4YZ -0.00247 16 2 N 1S 0.10321 17 2S -0.21957 18 2PX 0.23702 19 2PY 0.13272 20 2PZ 0.01165 21 3S -0.89671 22 3PX 0.21479 23 3PY -0.19524 24 3PZ -0.01840 25 4XX 0.63605 26 4YY 0.42106 27 4ZZ 0.28767 28 4XY 0.23845 29 4XZ 0.01874 30 4YZ -0.00821 31 3 H 1S 0.03922 32 2S 0.17859 33 4 H 1S -0.10684 34 2S 0.09457 35 5 O 1S -0.08772 36 2S -0.07613 37 2PX -0.19894 38 2PY 0.13784 39 2PZ -0.00066 40 3S 1.53767 41 3PX -0.62200 42 3PY 0.36405 43 3PZ 0.00152 44 4XX 0.00821 45 4YY -0.15038 46 4ZZ -0.38319 47 4XY -0.28315 48 4XZ -0.00141 49 4YZ 0.00201 50 6 H 1S 0.14045 51 2S -0.59262 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05861 2 2S -0.10636 0.33468 3 2PX -0.00898 0.02019 0.38607 4 2PY -0.00833 0.00298 -0.02489 0.41734 5 2PZ -0.00084 0.00108 -0.00136 -0.00016 0.21314 6 3S -0.09916 0.18105 0.02522 0.13693 0.00316 7 3PX 0.01480 -0.02108 0.03250 -0.03663 -0.00027 8 3PY 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0.00000 0.15714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29525 25 4XX -0.00067 0.00805 0.00000 0.00000 0.00000 26 4YY -0.00076 0.01052 0.00000 0.00000 0.00000 27 4ZZ -0.00012 -0.00617 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00182 0.02850 0.05931 0.02797 0.00155 32 2S 0.00006 -0.00005 0.01591 0.00678 0.00049 33 4 H 1S -0.00179 0.02869 0.00066 0.08680 0.00065 34 2S 0.00015 -0.00064 0.00042 0.02106 0.00007 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 37 2PX 0.00000 -0.00004 -0.00018 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 40 3S 0.00000 -0.00003 -0.00040 -0.00001 0.00000 41 3PX 0.00012 -0.00242 -0.00607 0.00001 0.00000 42 3PY 0.00000 0.00009 0.00019 0.00021 0.00000 43 3PZ 0.00000 -0.00001 0.00001 0.00000 -0.00177 44 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 -0.00016 -0.00025 -0.00030 0.00000 51 2S 0.00029 -0.00410 -0.00444 -0.00380 -0.00001 21 22 23 24 25 21 3S 0.54925 22 3PX 0.00000 0.17344 23 3PY 0.00000 0.00000 0.20103 24 3PZ 0.00000 0.00000 0.00000 0.50285 25 4XX 0.00874 0.00000 0.00000 0.00000 0.00160 26 4YY 0.00942 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00733 0.00000 0.00000 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04285 0.05950 0.03169 0.00191 0.00468 32 2S -0.01215 0.02721 0.01194 0.00109 0.00171 33 4 H 1S 0.04288 0.00067 0.09426 0.00089 -0.00108 34 2S -0.02030 0.00088 0.03945 0.00014 -0.00170 35 5 O 1S 0.00001 0.00004 0.00000 0.00000 0.00000 36 2S -0.00002 -0.00051 -0.00005 0.00000 0.00001 37 2PX -0.00485 -0.00652 0.00010 -0.00001 0.00007 38 2PY 0.00024 0.00025 0.00031 0.00000 0.00000 39 2PZ -0.00001 0.00001 0.00000 -0.00247 0.00000 40 3S -0.00063 -0.00083 -0.00014 0.00001 -0.00002 41 3PX -0.02637 -0.02328 0.00032 -0.00004 0.00101 42 3PY 0.00142 0.00112 0.00260 0.00000 -0.00001 43 3PZ -0.00005 0.00007 0.00000 -0.01650 0.00000 44 4XX -0.00052 -0.00041 0.00000 0.00000 0.00003 45 4YY 0.00021 0.00012 0.00000 0.00000 0.00000 46 4ZZ 0.00005 0.00011 0.00000 0.00000 0.00000 47 4XY 0.00001 0.00000 -0.00005 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00025 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 50 6 H 1S -0.00816 -0.00472 -0.00736 -0.00001 -0.00003 51 2S -0.03546 -0.01665 -0.01729 -0.00005 -0.00034 26 27 28 29 30 26 4YY 0.00275 27 4ZZ -0.00014 0.00033 28 4XY 0.00000 0.00000 0.00156 29 4XZ 0.00000 0.00000 0.00000 0.00044 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 31 3 H 1S 0.00041 -0.00043 0.00459 0.00035 0.00021 32 2S -0.00049 0.00001 0.00039 0.00003 0.00002 33 4 H 1S 0.01070 -0.00039 0.00017 0.00000 0.00029 34 2S 0.00353 0.00004 0.00002 0.00000 0.00002 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00003 0.00001 0.00000 0.00000 0.00000 41 3PX -0.00006 0.00004 0.00003 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00011 0.00000 0.00008 0.00000 0.00000 51 2S 0.00100 0.00009 0.00007 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.19094 32 2S 0.04659 0.03358 33 4 H 1S -0.00087 -0.00468 0.18734 34 2S -0.00373 -0.00331 0.04275 0.03376 35 5 O 1S 0.00000 0.00000 0.00000 -0.00001 2.08151 36 2S 0.00000 0.00001 0.00000 0.00014 -0.04349 37 2PX 0.00000 0.00026 0.00000 0.00003 0.00000 38 2PY 0.00000 -0.00003 0.00000 0.00051 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00013 0.00001 0.00174 -0.03975 41 3PX 0.00011 0.00223 -0.00031 0.00106 0.00000 42 3PY -0.00001 -0.00030 0.00007 0.00283 0.00000 43 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00004 0.00000 -0.00006 -0.00027 45 4YY 0.00000 -0.00001 0.00000 -0.00003 -0.00028 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00029 47 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00001 0.00014 0.00000 0.00044 0.00000 51 2S 0.00039 0.00293 0.00034 0.00367 0.00003 36 37 38 39 40 36 2S 0.50670 37 2PX 0.00000 0.62273 38 2PY 0.00000 0.00000 0.73403 39 2PZ 0.00000 0.00000 0.00000 0.56899 40 3S 0.41820 0.00000 0.00000 0.00000 0.65552 41 3PX 0.00000 0.19617 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.25669 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.21344 0.00000 44 4XX 0.00056 0.00000 0.00000 0.00000 -0.00570 45 4YY 0.00104 0.00000 0.00000 0.00000 -0.00017 46 4ZZ 0.00038 0.00000 0.00000 0.00000 0.00201 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00005 0.00002 -0.00036 0.00000 0.00012 51 2S -0.00093 0.00081 -0.00987 0.00000 0.00564 41 42 43 44 45 41 3PX 0.25172 42 3PY 0.00000 0.36365 43 3PZ 0.00000 0.00000 0.32027 44 4XX 0.00000 0.00000 0.00000 0.00287 45 4YY 0.00000 0.00000 0.00000 -0.00031 0.00135 46 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00003 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00127 -0.00889 0.00000 -0.00004 -0.00001 51 2S 0.00634 -0.04037 0.00000 -0.00024 -0.00066 46 47 48 49 50 46 4ZZ 0.00013 47 4XY 0.00000 0.00174 48 4XZ 0.00000 0.00000 0.00242 49 4YZ 0.00000 0.00000 0.00000 0.00090 50 6 H 1S 0.00000 -0.00002 0.00000 0.00000 0.21698 51 2S -0.00002 -0.00031 0.00000 0.00000 0.10646 51 51 2S 0.15247 Gross orbital populations: 1 1 1 C 1S 1.99661 2 2S 0.69457 3 2PX 0.70022 4 2PY 0.73352 5 2PZ 0.40124 6 3S 0.34874 7 3PX 0.03120 8 3PY 0.19523 9 3PZ 0.25457 10 4XX 0.04715 11 4YY 0.04236 12 4ZZ -0.02640 13 4XY 0.03278 14 4XZ 0.03028 15 4YZ 0.00511 16 2 N 1S 1.99529 17 2S 0.74423 18 2PX 0.77709 19 2PY 0.77949 20 2PZ 0.97126 21 3S 0.79769 22 3PX 0.42734 23 3PY 0.50024 24 3PZ 0.82620 25 4XX 0.02790 26 4YY 0.03585 27 4ZZ -0.01437 28 4XY 0.01107 29 4XZ 0.00280 30 4YZ 0.00120 31 3 H 1S 0.48843 32 2S 0.12236 33 4 H 1S 0.48220 34 2S 0.11774 35 5 O 1S 1.99557 36 2S 0.90658 37 2PX 0.94220 38 2PY 1.05205 39 2PZ 0.83868 40 3S 0.96506 41 3PX 0.53713 42 3PY 0.64871 43 3PZ 0.64683 44 4XX 0.01292 45 4YY 0.00500 46 4ZZ 0.00053 47 4XY 0.00876 48 4XZ 0.00907 49 4YZ 0.00344 50 6 H 1S 0.53385 51 2S 0.31243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256844 0.263705 -0.014117 -0.011047 0.586758 0.405028 2 N 0.263705 7.185884 0.314206 0.306542 -0.085602 -0.101471 3 H -0.014117 0.314206 0.317696 -0.012594 0.002149 0.003449 4 H -0.011047 0.306542 -0.012594 0.306599 0.005995 0.004453 5 O 0.586758 -0.085602 0.002149 0.005995 8.110787 -0.047548 6 H 0.405028 -0.101471 0.003449 0.004453 -0.047548 0.582376 Mulliken charges: 1 1 C 0.512828 2 N -0.883264 3 H 0.389212 4 H 0.400051 5 O -0.572539 6 H 0.153713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.666541 2 N -0.094002 5 O -0.572539 Electronic spatial extent (au): = 147.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0441 Y= 1.1903 Z= 0.4242 Tot= 4.2369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2149 YY= -14.7060 ZZ= -18.6303 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0312 YY= 2.4777 ZZ= -1.4466 XY= 1.1792 XZ= -0.7588 YZ= -0.0822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0156 YYY= -1.9204 ZZZ= 0.4037 XYY= -2.9231 XXY= 1.1703 XXZ= 1.2703 XZZ= 1.4916 YZZ= -0.0577 YYZ= 0.2944 XYZ= 0.0463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6458 YYYY= -30.5753 ZZZZ= -15.9673 XXXY= -2.7796 XXXZ= -2.5128 YYYX= 3.3057 YYYZ= -0.2620 ZZZX= -0.6145 ZZZY= -0.0762 XXYY= -22.3464 XXZZ= -24.2918 YYZZ= -8.8621 XXYZ= 0.0619 YYXZ= -0.4363 ZZXY= -0.3141 N-N= 7.082731947541D+01 E-N=-5.391558346723D+02 KE= 1.683324304118D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.533500 29.149248 2 O -15.598422 22.074498 3 O -11.360038 16.009698 4 O -1.373621 2.512781 5 O -1.213787 2.031580 6 O -0.847610 1.630163 7 O -0.744853 1.374247 8 O -0.666723 1.708467 9 O -0.599844 2.062285 10 O -0.562079 1.511901 11 O -0.429655 2.199671 12 O -0.413442 1.901677 13 V 0.196590 1.650831 14 V 0.216632 1.027844 15 V 0.253688 0.895163 16 V 0.310356 1.019707 17 V 0.425945 1.253753 18 V 0.533974 1.831138 19 V 0.752943 2.083561 20 V 0.759419 1.902994 21 V 0.859005 1.853995 22 V 0.921732 2.488624 23 V 0.953753 3.089098 24 V 0.966405 2.766918 25 V 1.065564 2.314992 26 V 1.117079 2.768413 27 V 1.154192 3.227623 28 V 1.182302 3.553933 29 V 1.307726 3.662267 30 V 1.336876 2.850322 31 V 1.453228 2.742069 32 V 1.511060 2.684875 33 V 1.642198 2.617826 34 V 1.726171 2.592965 35 V 1.783200 2.675993 36 V 1.976164 2.918716 37 V 2.075864 2.933304 38 V 2.151690 2.911033 39 V 2.176696 3.445045 40 V 2.340991 3.289332 41 V 2.448396 3.938743 42 V 2.575690 3.621240 43 V 2.640466 3.678110 44 V 2.812934 4.220710 45 V 2.960681 3.881445 46 V 3.013717 4.492472 47 V 3.267197 4.693491 48 V 3.365551 4.964069 49 V 4.153532 9.976305 50 V 4.271284 10.505832 51 V 4.585382 10.057983 Total kinetic energy from orbitals= 1.683324304118D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Formamide Storage needed: 8091 in NPA, 10608 in NBO ( 33554204 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99958 -11.23551 2 C 1 S Val( 2S) 0.86850 -0.16441 3 C 1 S Ryd( 3S) 0.00843 1.18069 4 C 1 S Ryd( 4S) 0.00019 3.95100 5 C 1 px Val( 2p) 0.74151 0.10859 6 C 1 px Ryd( 3p) 0.01466 0.73716 7 C 1 py Val( 2p) 1.01339 0.00207 8 C 1 py Ryd( 3p) 0.00726 0.97817 9 C 1 pz Val( 2p) 0.65958 -0.00338 10 C 1 pz Ryd( 3p) 0.00207 0.73669 11 C 1 dxy Ryd( 3d) 0.00252 2.72833 12 C 1 dxz Ryd( 3d) 0.00348 2.47861 13 C 1 dyz Ryd( 3d) 0.00070 2.17372 14 C 1 dx2y2 Ryd( 3d) 0.00437 2.91969 15 C 1 dz2 Ryd( 3d) 0.00082 2.58168 16 N 2 S Cor( 1S) 1.99954 -15.44289 17 N 2 S Val( 2S) 1.36273 -0.71735 18 N 2 S Ryd( 3S) 0.00041 1.54175 19 N 2 S Ryd( 4S) 0.00001 4.02733 20 N 2 px Val( 2p) 1.35376 -0.27694 21 N 2 px Ryd( 3p) 0.00222 1.10495 22 N 2 py Val( 2p) 1.41230 -0.27490 23 N 2 py Ryd( 3p) 0.00168 1.31916 24 N 2 pz Val( 2p) 1.79876 -0.39366 25 N 2 pz Ryd( 3p) 0.00319 0.95831 26 N 2 dxy Ryd( 3d) 0.00115 2.65006 27 N 2 dxz Ryd( 3d) 0.00052 2.14949 28 N 2 dyz Ryd( 3d) 0.00032 2.01221 29 N 2 dx2y2 Ryd( 3d) 0.00111 2.67761 30 N 2 dz2 Ryd( 3d) 0.00082 2.46639 31 H 3 S Val( 1S) 0.58164 0.26606 32 H 3 S Ryd( 2S) 0.00056 0.67098 33 H 4 S Val( 1S) 0.57298 0.28030 34 H 4 S Ryd( 2S) 0.00178 0.69963 35 O 5 S Cor( 1S) 1.99980 -20.27456 36 O 5 S Val( 2S) 1.71006 -1.11838 37 O 5 S Ryd( 3S) 0.00075 1.97421 38 O 5 S Ryd( 4S) 0.00002 3.76986 39 O 5 px Val( 2p) 1.65822 -0.38893 40 O 5 px Ryd( 3p) 0.00113 1.55989 41 O 5 py Val( 2p) 1.80524 -0.40428 42 O 5 py Ryd( 3p) 0.00202 1.45124 43 O 5 pz Val( 2p) 1.51607 -0.29905 44 O 5 pz Ryd( 3p) 0.00071 1.30453 45 O 5 dxy Ryd( 3d) 0.00616 2.59268 46 O 5 dxz Ryd( 3d) 0.00502 2.15386 47 O 5 dyz Ryd( 3d) 0.00197 2.14026 48 O 5 dx2y2 Ryd( 3d) 0.00559 2.38307 49 O 5 dz2 Ryd( 3d) 0.00183 2.32553 50 H 6 S Val( 1S) 0.86044 0.08194 51 H 6 S Ryd( 2S) 0.00241 0.75926 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.67292 1.99958 3.28299 0.04450 5.32708 N 2 -0.93851 1.99954 5.92754 0.01143 7.93851 H 3 0.41780 0.00000 0.58164 0.00056 0.58220 H 4 0.42524 0.00000 0.57298 0.00178 0.57476 O 5 -0.71461 1.99980 6.68960 0.02521 8.71461 H 6 0.13716 0.00000 0.86044 0.00241 0.86284 ======================================================================= * Total * 0.00000 5.99893 17.91518 0.08589 24.00000 Natural Population -------------------------------------------------------- Core 5.99893 ( 99.9821% of 6) Valence 17.91518 ( 99.5288% of 18) Natural Minimal Basis 23.91411 ( 99.6421% of 24) Natural Rydberg Basis 0.08589 ( 0.3579% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.87)2p( 2.41)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.36)2p( 4.56)3p( 0.01) H 3 1S( 0.58) H 4 1S( 0.57) O 5 [core]2S( 1.71)2p( 4.98)3d( 0.02) H 6 1S( 0.86) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.23958 0.76042 3 7 0 2 3 3 0.17 2(2) 1.90 23.11714 0.88286 3 8 0 1 4 3 0.13 3(3) 1.90 23.11714 0.88286 3 8 0 1 4 3 0.13 4(4) 1.90 23.34215 0.65785 3 7 0 2 2 2 0.13 5(5) 1.90 23.11714 0.88286 3 8 0 1 4 3 0.13 6(6) 1.90 23.34215 0.65785 3 7 0 2 2 2 0.13 7(1) 1.80 23.64753 0.35247 3 6 0 3 0 1 0.17 8(2) 1.80 23.64753 0.35247 3 6 0 3 0 1 0.17 9(1) 1.70 23.64753 0.35247 3 6 0 3 0 1 0.17 10(2) 1.70 23.64753 0.35247 3 6 0 3 0 1 0.17 11(1) 1.60 23.64753 0.35247 3 6 0 3 0 1 0.17 12(2) 1.60 23.64753 0.35247 3 6 0 3 0 1 0.17 13(1) 1.50 23.17636 0.82364 3 5 0 4 0 1 0.67 14(2) 1.50 23.17636 0.82364 3 5 0 4 0 1 0.67 15(1) 1.80 23.64753 0.35247 3 6 0 3 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99893 ( 99.982% of 6) Valence Lewis 17.64860 ( 98.048% of 18) ================== ============================ Total Lewis 23.64753 ( 98.531% of 24) ----------------------------------------------------- Valence non-Lewis 0.31042 ( 1.293% of 24) Rydberg non-Lewis 0.04205 ( 0.175% of 24) ================== ============================ Total non-Lewis 0.35247 ( 1.469% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99804) BD ( 1) C 1 - N 2 ( 36.80%) 0.6066* C 1 s( 32.77%)p 2.04( 66.99%)d 0.01( 0.24%) 0.0001 0.5714 -0.0344 -0.0076 -0.7263 -0.0488 -0.3735 -0.0206 -0.0053 -0.0032 0.0328 0.0000 0.0001 0.0300 -0.0208 ( 63.20%) 0.7950* N 2 s( 38.08%)p 1.62( 61.85%)d 0.00( 0.07%) 0.0000 0.6171 -0.0028 0.0009 0.7154 0.0209 0.3249 0.0122 0.0236 -0.0006 0.0169 0.0043 0.0021 0.0145 -0.0125 2. (1.99658) BD ( 1) C 1 - O 5 ( 27.55%) 0.5249* C 1 s( 5.33%)p17.68( 94.33%)d 0.06( 0.33%) 0.0000 0.2304 -0.0165 0.0004 0.2629 0.0242 -0.1730 -0.0081 0.9168 -0.0564 -0.0146 0.0463 -0.0299 0.0060 -0.0056 ( 72.45%) 0.8512* O 5 s( 6.17%)p15.14( 93.37%)d 0.07( 0.46%) 0.0000 0.2483 -0.0060 -0.0010 -0.2583 -0.0042 0.1579 0.0028 0.9176 -0.0032 -0.0217 -0.0527 0.0322 0.0121 -0.0135 3. (1.99516) BD ( 2) C 1 - O 5 ( 33.41%) 0.5780* C 1 s( 28.63%)p 2.49( 71.16%)d 0.01( 0.21%) -0.0001 0.5331 -0.0458 -0.0009 0.6275 0.0550 -0.4020 -0.0234 -0.3900 0.0245 -0.0341 -0.0197 0.0127 0.0140 -0.0142 ( 66.59%) 0.8160* O 5 s( 34.17%)p 1.91( 65.33%)d 0.01( 0.51%) 0.0000 0.5844 -0.0138 -0.0017 -0.6037 -0.0093 0.3678 0.0067 -0.3917 0.0013 -0.0506 0.0227 -0.0138 0.0284 -0.0315 4. (1.98615) BD ( 1) C 1 - H 6 ( 58.13%) 0.7625* C 1 s( 33.53%)p 1.98( 66.31%)d 0.00( 0.16%) -0.0002 0.5767 0.0512 0.0046 0.0311 0.0233 0.8129 -0.0294 -0.0004 0.0000 -0.0081 -0.0002 -0.0001 -0.0354 -0.0163 ( 41.87%) 0.6470* H 6 s(100.00%) 1.0000 0.0090 5. (1.99190) BD ( 1) N 2 - H 3 ( 71.01%) 0.8427* N 2 s( 30.44%)p 2.28( 69.48%)d 0.00( 0.08%) -0.0002 0.5517 -0.0013 -0.0009 -0.6865 -0.0218 0.4570 -0.0078 0.1188 -0.0008 -0.0216 -0.0077 0.0072 0.0058 -0.0136 ( 28.99%) 0.5384* H 3 s(100.00%) 1.0000 -0.0021 6. (1.99142) BD ( 1) N 2 - H 4 ( 71.59%) 0.8461* N 2 s( 29.93%)p 2.34( 70.00%)d 0.00( 0.07%) 0.0002 -0.5471 -0.0011 0.0003 0.0977 0.0173 0.8274 0.0109 -0.0739 0.0011 -0.0018 -0.0001 0.0083 0.0221 0.0138 ( 28.41%) 0.5330* H 4 s(100.00%) -1.0000 0.0056 7. (1.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99954) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99980) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.80957) LP ( 1) N 2 s( 1.48%)p66.44( 98.49%)d 0.02( 0.03%) 0.0001 0.1217 0.0002 0.0010 -0.0727 0.0013 0.0008 -0.0015 -0.9892 0.0317 -0.0002 -0.0138 -0.0089 -0.0002 -0.0068 11. (1.98354) LP ( 1) O 5 s( 59.62%)p 0.68( 40.31%)d 0.00( 0.07%) -0.0004 0.7721 0.0082 0.0010 0.5374 0.0067 -0.3380 -0.0037 0.0014 -0.0001 0.0205 -0.0001 0.0000 -0.0110 0.0113 12. (1.89624) LP ( 2) O 5 s( 0.01%)p 1.00( 99.72%)d 0.00( 0.27%) -0.0001 0.0068 -0.0053 0.0002 0.5246 -0.0036 0.8497 -0.0047 -0.0004 0.0001 -0.0252 0.0000 0.0000 -0.0459 0.0004 13. (0.01447) RY*( 1) C 1 s( 7.69%)p11.57( 88.99%)d 0.43( 3.32%) 0.0000 0.0398 0.2628 -0.0792 0.0737 -0.8389 0.0003 0.4247 -0.0010 -0.0145 0.0572 -0.0093 0.0013 0.1727 -0.0021 14. (0.00694) RY*( 2) C 1 s( 30.98%)p 0.71( 22.11%)d 1.51( 46.91%) 0.0000 0.0237 0.5561 0.0053 -0.0379 0.2299 -0.0713 0.4020 -0.0057 0.0124 -0.3490 0.0755 0.0013 -0.5844 0.0039 15. (0.00456) RY*( 3) C 1 s( 0.07%)p99.99( 7.44%)d99.99( 92.49%) 0.0000 0.0007 0.0262 -0.0024 -0.0024 -0.0082 -0.0065 -0.0062 0.0645 0.2648 -0.0255 -0.9574 -0.0045 -0.0852 -0.0174 16. (0.00278) RY*( 4) C 1 s( 17.53%)p 3.80( 66.57%)d 0.91( 15.89%) 0.0000 -0.0160 0.4184 0.0061 0.0297 -0.3057 -0.0484 -0.7513 -0.0054 -0.0677 0.1910 0.0265 -0.0118 -0.3477 -0.0270 17. (0.00051) RY*( 5) C 1 s( 40.55%)p 0.42( 16.90%)d 1.05( 42.55%) 0.0000 0.0092 0.5579 -0.3068 0.0060 0.3558 -0.0226 0.0641 0.0092 0.1939 0.4768 0.0139 -0.0084 0.4366 0.0855 18. (0.00001) RY*( 6) C 1 s( 7.62%)p 1.04( 7.92%)d11.09( 84.47%) 19. (0.00001) RY*( 7) C 1 s( 93.74%)p 0.01( 0.70%)d 0.06( 5.56%) 20. (0.00000) RY*( 8) C 1 s( 0.01%)p 9.88( 0.12%)d99.99( 99.87%) 21. (0.00001) RY*( 9) C 1 s( 1.25%)p71.94( 90.17%)d 6.84( 8.57%) 22. (0.00001) RY*(10) C 1 s( 0.29%)p 0.96( 0.28%)d99.99( 99.44%) 23. (0.00182) RY*( 1) N 2 s( 6.06%)p14.58( 88.30%)d 0.93( 5.64%) 0.0000 0.0019 0.2461 0.0021 -0.0032 0.4585 -0.0033 -0.8001 0.0072 0.1805 -0.0273 0.0443 0.0193 0.2308 0.0091 24. (0.00143) RY*( 2) N 2 s( 0.03%)p99.99( 95.22%)d99.99( 4.75%) 0.0000 -0.0016 0.0029 0.0174 -0.0001 -0.0721 0.0010 0.1693 0.0272 0.9579 0.0129 0.2085 -0.0009 -0.0618 0.0054 25. (0.00046) RY*( 3) N 2 s( 62.88%)p 0.33( 20.86%)d 0.26( 16.26%) 0.0000 -0.0014 0.7929 -0.0116 0.0067 -0.4494 0.0129 -0.0689 -0.0028 -0.0403 0.3838 0.0162 0.0006 -0.1184 0.0324 26. (0.00016) RY*( 4) N 2 s( 10.43%)p 7.56( 78.92%)d 1.02( 10.64%) 0.0000 0.0109 0.3197 0.0447 -0.0395 0.7168 -0.0134 0.5208 0.0011 -0.0496 0.2884 0.0528 0.0446 0.0945 0.0978 27. (0.00001) RY*( 5) N 2 s( 1.07%)p 0.57( 0.61%)d91.50( 98.31%) 28. (0.00001) RY*( 6) N 2 s( 20.27%)p 0.16( 3.26%)d 3.77( 76.46%) 29. (0.00000) RY*( 7) N 2 s( 0.14%)p31.70( 4.58%)d99.99( 95.28%) 30. (0.00000) RY*( 8) N 2 s( 0.02%)p 7.52( 0.14%)d99.99( 99.84%) 31. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 8.12%)d11.32( 91.88%) 32. (0.00000) RY*(10) N 2 s( 99.15%)p 0.00( 0.18%)d 0.01( 0.67%) 33. (0.00056) RY*( 1) H 3 s(100.00%) 0.0021 1.0000 34. (0.00180) RY*( 1) H 4 s(100.00%) 0.0056 1.0000 35. (0.00298) RY*( 1) O 5 s( 4.82%)p18.58( 89.59%)d 1.16( 5.59%) 0.0000 0.0021 0.2174 -0.0308 0.0014 0.5291 0.0207 0.7842 -0.0002 -0.0206 0.1702 -0.0029 0.0043 0.1594 0.0388 36. (0.00068) RY*( 2) O 5 s( 0.11%)p99.99( 96.09%)d35.44( 3.80%) 0.0000 0.0009 0.0320 0.0069 -0.0019 0.0082 0.0020 0.0061 0.0107 0.9801 0.0277 0.0101 -0.1923 -0.0005 0.0141 37. (0.00028) RY*( 3) O 5 s( 38.76%)p 0.48( 18.61%)d 1.10( 42.63%) 0.0000 0.0196 0.6120 -0.1125 -0.0540 0.2132 0.0315 -0.3680 -0.0002 -0.0362 0.4689 0.0005 0.0027 -0.3372 0.3045 38. (0.00008) RY*( 4) O 5 s( 27.74%)p 2.17( 60.17%)d 0.44( 12.10%) 39. (0.00000) RY*( 5) O 5 s( 92.14%)p 0.07( 6.07%)d 0.02( 1.79%) 40. (0.00001) RY*( 6) O 5 s( 19.15%)p 0.68( 13.00%)d 3.54( 67.85%) 41. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 42. (0.00000) RY*( 8) O 5 s( 0.02%)p99.99( 3.84%)d99.99( 96.14%) 43. (0.00001) RY*( 9) O 5 s( 3.63%)p 3.55( 12.88%)d22.98( 83.49%) 44. (0.00000) RY*(10) O 5 s( 13.66%)p 0.05( 0.69%)d 6.27( 85.65%) 45. (0.00247) RY*( 1) H 6 s(100.00%) -0.0090 1.0000 46. (0.04948) BD*( 1) C 1 - N 2 ( 63.20%) 0.7950* C 1 s( 32.77%)p 2.04( 66.99%)d 0.01( 0.24%) 0.0001 0.5714 -0.0344 -0.0076 -0.7263 -0.0488 -0.3735 -0.0206 -0.0053 -0.0032 0.0328 0.0000 0.0001 0.0300 -0.0208 ( 36.80%) -0.6066* N 2 s( 38.08%)p 1.62( 61.85%)d 0.00( 0.07%) 0.0000 0.6171 -0.0028 0.0009 0.7154 0.0209 0.3249 0.0122 0.0236 -0.0006 0.0169 0.0043 0.0021 0.0145 -0.0125 47. (0.16147) BD*( 1) C 1 - O 5 ( 72.45%) 0.8512* C 1 s( 5.33%)p17.68( 94.33%)d 0.06( 0.33%) 0.0000 0.2304 -0.0165 0.0004 0.2629 0.0242 -0.1730 -0.0081 0.9168 -0.0564 -0.0146 0.0463 -0.0299 0.0060 -0.0056 ( 27.55%) -0.5249* O 5 s( 6.17%)p15.14( 93.37%)d 0.07( 0.46%) 0.0000 0.2483 -0.0060 -0.0010 -0.2583 -0.0042 0.1579 0.0028 0.9176 -0.0032 -0.0217 -0.0527 0.0322 0.0121 -0.0135 48. (0.03407) BD*( 2) C 1 - O 5 ( 66.59%) 0.8160* C 1 s( 28.63%)p 2.49( 71.16%)d 0.01( 0.21%) -0.0001 0.5331 -0.0458 -0.0009 0.6275 0.0550 -0.4020 -0.0234 -0.3900 0.0245 -0.0341 -0.0197 0.0127 0.0140 -0.0142 ( 33.41%) -0.5780* O 5 s( 34.17%)p 1.91( 65.33%)d 0.01( 0.51%) 0.0000 0.5844 -0.0138 -0.0017 -0.6037 -0.0093 0.3678 0.0067 -0.3917 0.0013 -0.0506 0.0227 -0.0138 0.0284 -0.0315 49. (0.04961) BD*( 1) C 1 - H 6 ( 41.87%) 0.6470* C 1 s( 33.53%)p 1.98( 66.31%)d 0.00( 0.16%) 0.0002 -0.5767 -0.0512 -0.0046 -0.0311 -0.0233 -0.8129 0.0294 0.0004 0.0000 0.0081 0.0002 0.0001 0.0354 0.0163 ( 58.13%) -0.7625* H 6 s(100.00%) -1.0000 -0.0090 50. (0.00582) BD*( 1) N 2 - H 3 ( 28.99%) 0.5384* N 2 s( 30.44%)p 2.28( 69.48%)d 0.00( 0.08%) 0.0002 -0.5517 0.0013 0.0009 0.6865 0.0218 -0.4570 0.0078 -0.1188 0.0008 0.0216 0.0077 -0.0072 -0.0058 0.0136 ( 71.01%) -0.8427* H 3 s(100.00%) -1.0000 0.0021 51. (0.00997) BD*( 1) N 2 - H 4 ( 28.41%) 0.5330* N 2 s( 29.93%)p 2.34( 70.00%)d 0.00( 0.07%) -0.0002 0.5471 0.0011 -0.0003 -0.0977 -0.0173 -0.8274 -0.0109 0.0739 -0.0011 0.0018 0.0001 -0.0083 -0.0221 -0.0138 ( 71.59%) -0.8461* H 4 s(100.00%) 1.0000 -0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 91.3 203.9 90.6 207.0 3.2 -- -- -- 2. BD ( 1) C 1 - O 5 89.9 328.6 21.5 327.7 68.3 18.6 148.5 71.5 3. BD ( 2) C 1 - O 5 89.9 328.6 114.4 328.1 24.6 118.5 148.6 28.4 4. BD ( 1) C 1 - H 6 90.1 91.5 90.0 86.0 5.5 -- -- -- 5. BD ( 1) N 2 - H 3 82.3 145.6 82.0 147.6 2.0 -- -- -- 6. BD ( 1) N 2 - H 4 84.9 265.4 85.1 262.2 3.2 -- -- -- 10. LP ( 1) N 2 -- -- 175.7 180.5 -- -- -- -- 11. LP ( 1) O 5 -- -- 89.9 327.9 -- -- -- -- 12. LP ( 2) O 5 -- -- 90.0 58.3 -- -- -- -- 47. BD*( 1) C 1 - O 5 89.9 328.6 21.5 327.7 68.3 18.6 148.5 71.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 35. RY*( 1) O 5 0.90 2.71 0.044 2. BD ( 1) C 1 - O 5 / 24. RY*( 2) N 2 0.84 1.66 0.033 2. BD ( 1) C 1 - O 5 / 47. BD*( 1) C 1 - O 5 1.48 0.93 0.035 2. BD ( 1) C 1 - O 5 / 48. BD*( 2) C 1 - O 5 1.19 1.43 0.037 3. BD ( 2) C 1 - O 5 / 13. RY*( 1) C 1 0.99 2.12 0.041 3. BD ( 2) C 1 - O 5 / 47. BD*( 1) C 1 - O 5 1.48 1.51 0.044 3. BD ( 2) C 1 - O 5 / 50. BD*( 1) N 2 - H 3 1.83 1.95 0.053 4. BD ( 1) C 1 - H 6 / 23. RY*( 1) N 2 1.52 2.26 0.052 4. BD ( 1) C 1 - H 6 / 35. RY*( 1) O 5 2.96 2.37 0.075 4. BD ( 1) C 1 - H 6 / 51. BD*( 1) N 2 - H 4 5.86 1.49 0.084 5. BD ( 1) N 2 - H 3 / 14. RY*( 2) C 1 0.60 2.76 0.036 5. BD ( 1) N 2 - H 3 / 16. RY*( 4) C 1 1.97 2.21 0.059 5. BD ( 1) N 2 - H 3 / 48. BD*( 2) C 1 - O 5 4.75 1.69 0.080 6. BD ( 1) N 2 - H 4 / 13. RY*( 1) C 1 2.67 1.79 0.062 6. BD ( 1) N 2 - H 4 / 48. BD*( 2) C 1 - O 5 0.53 1.67 0.027 6. BD ( 1) N 2 - H 4 / 49. BD*( 1) C 1 - H 6 3.27 1.55 0.064 7. CR ( 1) C 1 / 50. BD*( 1) N 2 - H 3 0.92 11.98 0.094 7. CR ( 1) C 1 / 51. BD*( 1) N 2 - H 4 0.84 11.98 0.090 8. CR ( 1) N 2 / 13. RY*( 1) C 1 0.88 16.36 0.107 8. CR ( 1) N 2 / 14. RY*( 2) C 1 1.57 17.31 0.148 8. CR ( 1) N 2 / 17. RY*( 5) C 1 0.74 17.87 0.103 8. CR ( 1) N 2 / 34. RY*( 1) H 4 0.50 16.14 0.080 9. CR ( 1) O 5 / 13. RY*( 1) C 1 5.32 21.19 0.301 10. LP ( 1) N 2 / 15. RY*( 3) C 1 3.76 2.74 0.095 10. LP ( 1) N 2 / 21. RY*( 9) C 1 0.53 1.35 0.025 10. LP ( 1) N 2 / 24. RY*( 2) N 2 0.52 1.44 0.026 10. LP ( 1) N 2 / 47. BD*( 1) C 1 - O 5 62.81 0.71 0.189 10. LP ( 1) N 2 / 48. BD*( 2) C 1 - O 5 4.82 1.20 0.071 11. LP ( 1) O 5 / 13. RY*( 1) C 1 14.72 1.85 0.147 11. LP ( 1) O 5 / 14. RY*( 2) C 1 1.09 2.80 0.049 11. LP ( 1) O 5 / 46. BD*( 1) C 1 - N 2 1.61 1.68 0.047 11. LP ( 1) O 5 / 49. BD*( 1) C 1 - H 6 2.08 1.60 0.052 12. LP ( 2) O 5 / 13. RY*( 1) C 1 0.56 1.33 0.025 12. LP ( 2) O 5 / 14. RY*( 2) C 1 3.85 2.28 0.086 12. LP ( 2) O 5 / 16. RY*( 4) C 1 0.59 1.73 0.029 12. LP ( 2) O 5 / 17. RY*( 5) C 1 0.91 2.84 0.047 12. LP ( 2) O 5 / 43. RY*( 9) O 5 0.73 2.47 0.039 12. LP ( 2) O 5 / 46. BD*( 1) C 1 - N 2 31.63 1.16 0.174 12. LP ( 2) O 5 / 49. BD*( 1) C 1 - H 6 27.46 1.08 0.156 47. BD*( 1) C 1 - O 5 / 13. RY*( 1) C 1 0.92 0.61 0.072 47. BD*( 1) C 1 - O 5 / 15. RY*( 3) C 1 0.82 2.03 0.127 47. BD*( 1) C 1 - O 5 / 20. RY*( 8) C 1 0.53 1.87 0.099 47. BD*( 1) C 1 - O 5 / 21. RY*( 9) C 1 3.04 0.64 0.139 47. BD*( 1) C 1 - O 5 / 24. RY*( 2) N 2 0.55 0.73 0.063 47. BD*( 1) C 1 - O 5 / 36. RY*( 2) O 5 0.87 1.05 0.095 47. BD*( 1) C 1 - O 5 / 37. RY*( 3) O 5 0.62 1.78 0.104 47. BD*( 1) C 1 - O 5 / 48. BD*( 2) C 1 - O 5 15.96 0.49 0.253 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3NO) 1. BD ( 1) C 1 - N 2 1.99804 -1.09246 35(v) 2. BD ( 1) C 1 - O 5 1.99658 -0.63155 47(g),48(g),24(v) 3. BD ( 2) C 1 - O 5 1.99516 -1.20752 50(v),47(g),13(g) 4. BD ( 1) C 1 - H 6 1.98615 -0.74721 51(v),35(v),23(v) 5. BD ( 1) N 2 - H 3 1.99190 -0.89336 48(v),16(v),14(v) 6. BD ( 1) N 2 - H 4 1.99142 -0.88035 49(v),13(v),48(v) 7. CR ( 1) C 1 1.99959 -11.23577 50(v),51(v) 8. CR ( 1) N 2 1.99954 -15.44334 14(v),13(v),17(v),34(v) 9. CR ( 1) O 5 1.99980 -20.27579 13(v) 10. LP ( 1) N 2 1.80957 -0.40478 47(v),48(v),15(v),21(v) 24(g) 11. LP ( 1) O 5 1.98354 -0.93210 13(v),49(v),46(v),14(v) 12. LP ( 2) O 5 1.89624 -0.41517 46(v),49(v),14(v),17(v) 43(g),16(v),13(v) 13. RY*( 1) C 1 0.01447 0.91380 14. RY*( 2) C 1 0.00694 1.86647 15. RY*( 3) C 1 0.00456 2.33442 16. RY*( 4) C 1 0.00278 1.31578 17. RY*( 5) C 1 0.00051 2.42841 18. RY*( 6) C 1 0.00001 2.47007 19. RY*( 7) C 1 0.00001 3.35083 20. RY*( 8) C 1 0.00000 2.17103 21. RY*( 9) C 1 0.00001 0.94317 22. RY*( 10) C 1 0.00001 2.60188 23. RY*( 1) N 2 0.00182 1.51163 24. RY*( 2) N 2 0.00143 1.03141 25. RY*( 3) N 2 0.00046 1.70181 26. RY*( 4) N 2 0.00016 1.13910 27. RY*( 5) N 2 0.00001 2.50427 28. RY*( 6) N 2 0.00001 2.33713 29. RY*( 7) N 2 0.00000 2.09955 30. RY*( 8) N 2 0.00000 2.01123 31. RY*( 9) N 2 0.00000 2.51747 32. RY*( 10) N 2 0.00000 4.03702 33. RY*( 1) H 3 0.00056 0.66940 34. RY*( 1) H 4 0.00180 0.69542 35. RY*( 1) O 5 0.00298 1.61890 36. RY*( 2) O 5 0.00068 1.35631 37. RY*( 3) O 5 0.00028 2.07876 38. RY*( 4) O 5 0.00008 1.44416 39. RY*( 5) O 5 0.00000 3.54176 40. RY*( 6) O 5 0.00001 2.93158 41. RY*( 7) O 5 0.00000 2.15552 42. RY*( 8) O 5 0.00000 2.09242 43. RY*( 9) O 5 0.00001 2.05341 44. RY*( 10) O 5 0.00000 2.38663 45. RY*( 1) H 6 0.00247 0.75377 46. BD*( 1) C 1 - N 2 0.04948 0.74772 47. BD*( 1) C 1 - O 5 0.16147 0.30179 48(g),21(g),36(g),13(g) 15(g),37(g),24(v),20(g) 48. BD*( 2) C 1 - O 5 0.03407 0.79430 49. BD*( 1) C 1 - H 6 0.04961 0.66726 50. BD*( 1) N 2 - H 3 0.00582 0.74155 51. BD*( 1) N 2 - H 4 0.00997 0.74497 ------------------------------- Total Lewis 23.64753 ( 98.5314%) Valence non-Lewis 0.31042 ( 1.2934%) Rydberg non-Lewis 0.04205 ( 0.1752%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C1H3N1O1\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\Formamide\\0,1\C\N,1,1.363533901\H,2,1.009057267,1,121.1714822\H,2,1 .011327583,1,118.2208534,3,-163.6388461,0\O,1,1.224660525,2,124.679865 7,3,170.8779396,0\H,1,1.104746729,2,112.396033,3,-10.50274018,0\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-168.9279561\MP2=-169.3944734\RMSD=3. 499e-09\PG=C01 [X(C1H3N1O1)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:48:52 2018.