Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69564/Gau-22914.inp -scrdir=/home/scan-user-1/run/69564/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22915. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655079.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.6837 1.49538 0.26543 H 1.71183 1.60398 -0.08494 H 0.09044 2.34359 -0.08121 H 0.64641 1.40791 1.35264 C 0.95333 -1.33982 0.26528 H 0.89803 -1.26309 1.35261 H 0.53212 -2.28447 -0.0837 H 1.98411 -1.25118 -0.08286 C -1.63696 -0.15574 0.26538 H -2.24467 0.68125 -0.08353 H -2.07552 -1.0928 -0.08272 H -1.5426 -0.14611 1.35263 S -0.00003 0.00012 -0.52097 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683697 1.495382 0.265426 2 1 0 1.711829 1.603980 -0.084936 3 1 0 0.090443 2.343587 -0.081212 4 1 0 0.646406 1.407910 1.352640 5 6 0 0.953327 -1.339817 0.265284 6 1 0 0.898028 -1.263090 1.352607 7 1 0 0.532122 -2.284468 -0.083704 8 1 0 1.984108 -1.251185 -0.082862 9 6 0 -1.636959 -0.155739 0.265379 10 1 0 -2.244665 0.681249 -0.083532 11 1 0 -2.075522 -1.092801 -0.082718 12 1 0 -1.542601 -0.146110 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091605 0.000000 3 H 1.091586 1.782112 0.000000 4 H 1.091364 1.800054 1.800144 0.000000 5 C 2.847991 3.060052 3.798960 2.970951 0.000000 6 H 2.972721 3.308911 3.964360 2.682826 1.091429 7 H 3.798965 4.063464 4.649084 3.963559 1.091591 8 H 3.058759 2.868119 4.063048 3.304678 1.091591 9 C 2.848095 3.799173 3.057887 2.973363 2.848091 10 H 3.059393 4.062669 2.866374 3.308915 3.799149 11 H 3.799103 4.649372 4.062040 3.965186 3.058766 12 H 2.972021 3.964936 3.304742 2.684535 2.972694 13 S 1.822553 2.385991 2.386083 2.431079 1.822779 6 7 8 9 10 6 H 0.000000 7 H 1.800025 0.000000 8 H 1.800079 1.782116 0.000000 9 C 2.972280 3.059127 3.799131 0.000000 10 H 3.964779 4.062761 4.649389 1.091602 0.000000 11 H 3.306230 2.867033 4.062718 1.091602 1.782095 12 H 2.684085 3.307582 3.964782 1.091378 1.799992 13 S 2.431562 2.386157 2.386320 1.822678 2.386137 11 12 13 11 H 0.000000 12 H 1.800124 0.000000 13 S 2.386251 2.431306 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.681193 1.496524 0.265426 2 1 0 1.709142 1.606843 -0.084936 3 1 0 0.086520 2.343735 -0.081212 4 1 0 0.644048 1.408990 1.352640 5 6 0 0.955569 -1.338219 0.265284 6 1 0 0.900141 -1.261585 1.352607 7 1 0 0.535946 -2.283574 -0.083704 8 1 0 1.986200 -1.247862 -0.082862 9 6 0 -1.636696 -0.158479 0.265379 10 1 0 -2.245802 0.677491 -0.083532 11 1 0 -2.073690 -1.096274 -0.082718 12 1 0 -1.542354 -0.148692 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070081 5.9065606 3.6656929 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9337150372 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683265194 A.U. after 11 cycles Convg = 0.4167D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92093 Alpha occ. eigenvalues -- -0.92090 -0.81206 -0.66850 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62222 -0.62219 -0.60268 -0.58062 -0.58059 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17627 -0.17621 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05748 -0.02778 -0.02774 -0.00502 Alpha virt. eigenvalues -- -0.00487 0.01357 0.16089 0.17617 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23371 0.25263 0.37267 0.39646 Alpha virt. eigenvalues -- 0.39649 0.45545 0.48790 0.48800 0.56396 Alpha virt. eigenvalues -- 0.58586 0.59306 0.59321 0.65037 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66938 0.71065 0.71071 0.71726 Alpha virt. eigenvalues -- 0.71731 0.71843 0.80384 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10788 1.10790 1.21619 1.24087 1.24090 Alpha virt. eigenvalues -- 1.31733 1.31737 1.39904 1.74935 1.81887 Alpha virt. eigenvalues -- 1.81894 1.82554 1.82577 1.84393 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89735 1.91307 1.91316 Alpha virt. eigenvalues -- 2.14991 2.14994 2.15216 2.15334 2.16383 Alpha virt. eigenvalues -- 2.16386 2.38463 2.42229 2.42236 2.59524 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63298 2.63881 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99004 2.99010 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20636 4.23990 4.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41826 -8.22560 1 1 C 1S 0.00001 -0.20330 -0.67999 0.69443 -0.00019 2 2S 0.00009 -0.01018 -0.03418 0.03503 -0.00035 3 2PX -0.00004 -0.00001 0.00026 -0.00012 0.00027 4 2PY -0.00009 0.00022 0.00043 -0.00033 0.00060 5 2PZ -0.00004 0.00006 0.00018 -0.00018 0.00021 6 3S -0.00004 0.00267 0.01050 -0.01231 0.00524 7 3PX 0.00013 0.00064 -0.00073 0.00056 -0.00184 8 3PY 0.00028 -0.00026 -0.00060 0.00172 -0.00403 9 3PZ 0.00000 0.00012 -0.00008 0.00060 -0.00012 10 4XX 0.00003 0.00181 0.00609 -0.00630 -0.00045 11 4YY -0.00003 0.00180 0.00622 -0.00652 -0.00054 12 4ZZ 0.00003 0.00182 0.00612 -0.00628 -0.00049 13 4XY -0.00004 0.00001 0.00008 -0.00015 -0.00006 14 4XZ -0.00002 0.00000 0.00004 -0.00005 -0.00012 15 4YZ -0.00003 0.00002 0.00008 -0.00011 -0.00027 16 2 H 1S -0.00005 -0.00001 0.00012 -0.00006 0.00000 17 2S -0.00023 -0.00102 -0.00116 0.00167 0.00175 18 3PX 0.00004 -0.00002 -0.00015 0.00010 -0.00021 19 3PY 0.00001 0.00007 -0.00001 -0.00003 -0.00007 20 3PZ 0.00000 -0.00001 0.00005 -0.00005 -0.00005 21 3 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 22 2S -0.00023 0.00010 -0.00183 0.00134 0.00174 23 3PX -0.00001 0.00002 0.00012 -0.00008 0.00009 24 3PY 0.00004 -0.00009 -0.00004 0.00009 -0.00020 25 3PZ 0.00000 0.00002 0.00003 -0.00006 -0.00005 26 4 H 1S -0.00003 0.00002 0.00005 -0.00003 -0.00028 27 2S -0.00017 -0.00075 -0.00188 0.00126 0.00123 28 3PX 0.00001 -0.00003 0.00006 0.00002 -0.00008 29 3PY 0.00003 0.00007 0.00005 0.00001 -0.00018 30 3PZ 0.00004 -0.00002 -0.00009 0.00014 -0.00021 31 5 C 1S 0.00001 0.94696 0.02114 0.29793 -0.00019 32 2S 0.00009 0.04765 0.00107 0.01510 -0.00035 33 2PX -0.00006 -0.00037 0.00009 -0.00004 0.00038 34 2PY 0.00008 0.00051 0.00008 0.00005 -0.00053 35 2PZ -0.00004 -0.00025 -0.00001 -0.00007 0.00021 36 3S -0.00004 -0.01520 -0.00039 -0.00615 0.00524 37 3PX 0.00018 0.00089 -0.00064 0.00077 -0.00257 38 3PY -0.00025 -0.00123 -0.00054 -0.00103 0.00361 39 3PZ 0.00000 0.00030 0.00002 0.00054 -0.00012 40 4XX 0.00001 -0.00857 -0.00020 -0.00278 -0.00047 41 4YY -0.00002 -0.00867 -0.00019 -0.00286 -0.00052 42 4ZZ 0.00003 -0.00853 -0.00019 -0.00271 -0.00049 43 4XY 0.00005 0.00017 0.00001 0.00013 0.00008 44 4XZ -0.00002 -0.00008 0.00000 -0.00004 -0.00017 45 4YZ 0.00003 0.00011 0.00001 0.00005 0.00024 46 6 H 1S -0.00003 -0.00006 0.00000 0.00000 -0.00028 47 2S -0.00017 0.00238 0.00003 0.00018 0.00123 48 3PX 0.00002 -0.00004 0.00006 0.00003 -0.00011 49 3PY -0.00002 0.00005 0.00004 -0.00004 0.00016 50 3PZ 0.00004 0.00014 0.00000 0.00008 -0.00021 51 7 H 1S -0.00005 -0.00012 -0.00005 -0.00002 0.00000 52 2S -0.00023 0.00208 -0.00063 0.00065 0.00174 53 3PX -0.00001 -0.00012 0.00004 -0.00002 0.00005 54 3PY -0.00004 -0.00013 -0.00007 -0.00002 0.00021 55 3PZ 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 56 8 H 1S -0.00005 -0.00012 0.00005 -0.00002 0.00000 57 2S -0.00023 0.00207 0.00072 0.00060 0.00174 58 3PX 0.00004 0.00016 -0.00005 0.00003 -0.00022 59 3PY -0.00001 0.00007 0.00006 0.00001 0.00002 60 3PZ 0.00000 -0.00006 0.00002 -0.00003 -0.00005 61 9 C 1S 0.00001 -0.21881 0.72327 0.64416 -0.00019 62 2S 0.00009 -0.01096 0.03637 0.03251 -0.00035 63 2PX 0.00010 -0.00022 0.00050 0.00031 -0.00065 64 2PY 0.00001 0.00008 0.00011 0.00000 -0.00006 65 2PZ -0.00004 0.00006 -0.00019 -0.00017 0.00021 66 3S -0.00004 0.00291 -0.01130 -0.01153 0.00524 67 3PX -0.00030 0.00006 -0.00093 -0.00175 0.00441 68 3PY -0.00003 -0.00068 -0.00051 0.00007 0.00043 69 3PZ 0.00000 0.00013 0.00013 0.00059 -0.00012 70 4XX -0.00005 0.00195 -0.00667 -0.00612 -0.00057 71 4YY 0.00004 0.00194 -0.00645 -0.00579 -0.00042 72 4ZZ 0.00003 0.00196 -0.00651 -0.00583 -0.00049 73 4XY -0.00001 0.00001 -0.00002 -0.00004 -0.00002 74 4XZ 0.00004 -0.00002 0.00010 0.00012 0.00030 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00003 76 10 H 1S -0.00005 0.00008 -0.00007 -0.00008 0.00000 77 2S -0.00023 0.00006 0.00193 0.00120 0.00174 78 3PX -0.00003 0.00008 0.00000 -0.00006 0.00016 79 3PY 0.00003 -0.00005 0.00013 0.00009 -0.00015 80 3PZ 0.00000 0.00002 -0.00003 -0.00006 -0.00005 81 11 H 1S -0.00005 0.00000 -0.00012 -0.00005 0.00000 82 2S -0.00023 -0.00104 0.00126 0.00158 0.00174 83 3PX -0.00003 -0.00006 -0.00005 0.00000 0.00013 84 3PY -0.00003 0.00004 -0.00015 -0.00009 0.00018 85 3PZ 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 86 12 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 87 2S -0.00017 -0.00080 0.00194 0.00113 0.00123 88 3PX -0.00003 -0.00005 0.00006 -0.00002 0.00020 89 3PY 0.00000 0.00005 0.00004 -0.00002 0.00002 90 3PZ 0.00004 -0.00002 0.00010 0.00013 -0.00021 91 13 S 1S 0.99611 -0.00001 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00008 -0.00001 -0.00025 1.02268 93 2PX 0.00000 -0.00001 0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00022 -0.00003 -0.00069 0.08140 97 3PX 0.00000 0.00026 -0.00037 -0.00007 0.00000 98 3PY 0.00000 -0.00035 -0.00026 0.00012 0.00000 99 3PZ -0.00015 0.00002 0.00000 0.00007 0.00207 100 4S 0.00401 0.00319 0.00039 0.00995 -0.03449 101 4PX 0.00000 0.00095 -0.00138 -0.00025 0.00000 102 4PY 0.00000 -0.00130 -0.00098 0.00046 0.00000 103 4PZ 0.00060 0.00121 0.00015 0.00376 -0.00956 104 5XX 0.00845 -0.00011 0.00002 -0.00031 -0.01662 105 5YY 0.00845 -0.00009 -0.00004 -0.00032 -0.01662 106 5ZZ 0.00845 -0.00016 -0.00002 -0.00048 -0.01692 107 5XY 0.00000 -0.00003 -0.00001 0.00001 0.00000 108 5XZ 0.00000 -0.00001 0.00002 0.00000 0.00000 109 5YZ 0.00000 0.00002 0.00001 -0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92093 1 1 C 1S 0.00000 0.00010 0.00000 -0.07442 -0.15723 2 2S -0.00007 0.00181 0.00056 0.14050 0.30486 3 2PX -0.00022 0.00036 0.00018 -0.02452 0.00313 4 2PY 0.00006 0.00082 0.00041 -0.05386 -0.00690 5 2PZ -0.00002 0.00059 0.00006 -0.02362 -0.01406 6 3S 0.00018 -0.00442 -0.00101 0.12002 0.31073 7 3PX -0.00014 0.00042 0.00030 -0.00634 -0.00631 8 3PY 0.00002 0.00094 0.00065 -0.01393 -0.01984 9 3PZ -0.00001 0.00031 -0.00010 -0.00771 -0.00905 10 4XX 0.00021 -0.00008 -0.00003 -0.00352 -0.00701 11 4YY -0.00017 -0.00098 -0.00067 0.00326 -0.00475 12 4ZZ 0.00001 -0.00027 0.00007 -0.00358 -0.00593 13 4XY 0.00023 -0.00057 -0.00043 0.00450 0.00065 14 4XZ 0.00031 -0.00038 -0.00001 0.00228 0.00080 15 4YZ -0.00010 -0.00086 -0.00002 0.00500 0.00220 16 2 H 1S -0.00005 0.00024 0.00010 0.03590 0.10946 17 2S 0.00111 0.00209 -0.00014 0.00090 0.02791 18 3PX -0.00010 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0.51495 57 2S 0.25543 58 3PX 0.00773 59 3PY 0.00212 60 3PZ 0.00261 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.60677 64 2PY 0.75916 65 2PZ 0.72612 66 3S 0.71236 67 3PX 0.25248 68 3PY 0.39678 69 3PZ 0.35864 70 4XX -0.00578 71 4YY -0.00820 72 4ZZ -0.00668 73 4XY 0.00503 74 4XZ 0.00511 75 4YZ 0.00364 76 10 H 1S 0.51495 77 2S 0.25543 78 3PX 0.00433 79 3PY 0.00552 80 3PZ 0.00261 81 11 H 1S 0.51494 82 2S 0.25543 83 3PX 0.00334 84 3PY 0.00651 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26808 88 3PX 0.00198 89 3PY 0.00211 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98931 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43318 97 3PX 0.90908 98 3PY 0.90909 99 3PZ 1.18089 100 4S 0.35904 101 4PX 0.11341 102 4PY 0.11340 103 4PZ 0.38384 104 5XX 0.01477 105 5YY 0.01477 106 5ZZ -0.01923 107 5XY 0.02889 108 5XZ 0.02341 109 5YZ 0.02340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162926 0.381897 0.381880 0.376175 -0.030097 -0.004097 2 H 0.381897 0.462050 -0.014793 -0.018456 -0.000567 -0.000282 3 H 0.381880 -0.014793 0.462098 -0.018438 0.002099 0.000005 4 H 0.376175 -0.018456 -0.018438 0.492208 -0.004108 0.004024 5 C -0.030097 -0.000567 0.002099 -0.004108 5.162878 0.376160 6 H -0.004097 -0.000282 0.000005 0.004024 0.376160 0.492205 7 H 0.002099 0.000000 -0.000052 0.000005 0.381884 -0.018458 8 H -0.000569 0.001490 0.000001 -0.000283 0.381882 -0.018453 9 C -0.030106 0.002099 -0.000578 -0.004087 -0.030098 -0.004095 10 H -0.000573 0.000001 0.001497 -0.000282 0.002098 0.000005 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 -0.000283 12 H -0.004093 0.000005 -0.000283 0.004012 -0.004094 0.004013 13 S 0.250591 -0.030600 -0.030583 -0.032213 0.250610 -0.032179 7 8 9 10 11 12 1 C 0.002099 -0.000569 -0.030106 -0.000573 0.002098 -0.004093 2 H 0.000000 0.001490 0.002099 0.000001 -0.000052 0.000005 3 H -0.000052 0.000001 -0.000578 0.001497 0.000001 -0.000283 4 H 0.000005 -0.000283 -0.004087 -0.000282 0.000005 0.004012 5 C 0.381884 0.381882 -0.030098 0.002098 -0.000572 -0.004094 6 H -0.018458 -0.018453 -0.004095 0.000005 -0.000283 0.004013 7 H 0.462114 -0.014798 -0.000572 0.000001 0.001493 -0.000282 8 H -0.014798 0.462104 0.002098 -0.000052 0.000001 0.000005 9 C -0.000572 0.002098 5.162901 0.381882 0.381885 0.376169 10 H 0.000001 -0.000052 0.381882 0.462108 -0.014799 -0.018458 11 H 0.001493 0.000001 0.381885 -0.014799 0.462083 -0.018444 12 H -0.000282 0.000005 0.376169 -0.018458 -0.018444 0.492204 13 S -0.030591 -0.030582 0.250596 -0.030584 -0.030580 -0.032197 13 1 C 0.250591 2 H -0.030600 3 H -0.030583 4 H -0.032213 5 C 0.250610 6 H -0.032179 7 H -0.030591 8 H -0.030582 9 C 0.250596 10 H -0.030584 11 H -0.030580 12 H -0.032197 13 S 14.971321 Mulliken atomic charges: 1 1 C -0.488131 2 H 0.217208 3 H 0.217149 4 H 0.201439 5 C -0.488075 6 H 0.201434 7 H 0.217157 8 H 0.217158 9 C -0.488095 10 H 0.217158 11 H 0.217165 12 H 0.201443 13 S 0.556990 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147664 5 C 0.147675 9 C 0.147671 13 S 0.556990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.0040 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8875 YY= -22.8886 ZZ= -30.6369 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5835 YY= 2.5824 ZZ= -5.1659 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8901 YYY= 0.8582 ZZZ= 5.4656 XYY= 2.8851 XXY= -0.8570 XXZ= -0.7852 XZZ= 0.0042 YZZ= -0.0025 YYZ= -0.7829 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2576 YYYY= -194.2412 ZZZZ= -76.3636 XXXY= -0.0001 XXXZ= -2.4816 YYYX= -0.0025 YYYZ= 0.7466 ZZZX= 0.0051 ZZZY= -0.0041 XXYY= -64.7390 XXZZ= -50.5115 YYZZ= -50.5200 XXYZ= -0.7459 YYXZ= 2.4722 ZZXY= 0.0033 N-N= 1.859337150372D+02 E-N=-1.583491708991D+03 KE= 5.151291961916D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167074 120.978256 2 O -10.418268 15.883024 3 O -10.418262 15.883047 4 O -10.418256 15.882784 5 O -8.225601 18.498359 6 O -6.188206 17.505057 7 O -6.188204 17.505048 8 O -6.182091 17.520712 9 O -1.069040 1.909552 10 O -0.920931 1.421200 11 O -0.920904 1.421130 12 O -0.812063 1.816891 13 O -0.668495 1.045178 14 O -0.662149 1.229701 15 O -0.662136 1.229861 16 O -0.622220 1.050694 17 O -0.622189 1.050796 18 O -0.602676 1.076916 19 O -0.580624 1.397812 20 O -0.580592 1.397882 21 O -0.515095 1.860698 22 V -0.176265 1.786250 23 V -0.176207 1.786141 24 V -0.134292 2.060138 25 V -0.099335 1.257744 26 V -0.058103 0.834260 27 V -0.058069 0.834319 28 V -0.057482 0.915540 29 V -0.027784 1.093695 30 V -0.027739 1.094049 31 V -0.005018 1.016216 32 V -0.004874 1.017031 33 V 0.013566 1.038259 34 V 0.160894 2.140444 35 V 0.176175 2.096414 36 V 0.176181 2.096520 37 V 0.233673 1.721789 38 V 0.233709 1.721833 39 V 0.252635 1.741755 40 V 0.372667 2.079556 41 V 0.396457 1.913091 42 V 0.396494 1.912869 43 V 0.455449 1.831622 44 V 0.487899 1.887029 45 V 0.487998 1.886894 46 V 0.563962 2.278725 47 V 0.585863 1.814140 48 V 0.593059 2.123021 49 V 0.593206 2.123188 50 V 0.650368 2.429873 51 V 0.650391 2.429591 52 V 0.655229 2.418086 53 V 0.669383 2.430557 54 V 0.710646 2.499305 55 V 0.710712 2.499811 56 V 0.717255 2.478809 57 V 0.717312 2.479704 58 V 0.718427 2.508192 59 V 0.803836 2.776102 60 V 0.803896 2.776332 61 V 1.092839 2.267092 62 V 1.107881 2.319023 63 V 1.107904 2.318994 64 V 1.216187 2.475678 65 V 1.240872 2.512583 66 V 1.240905 2.512638 67 V 1.317325 2.585711 68 V 1.317372 2.585794 69 V 1.399037 2.682200 70 V 1.749349 3.570784 71 V 1.818867 2.882108 72 V 1.818938 2.881775 73 V 1.825538 3.145351 74 V 1.825767 2.841318 75 V 1.843930 3.126952 76 V 1.843958 3.127029 77 V 1.873097 3.217012 78 V 1.873113 3.216777 79 V 1.897350 3.267762 80 V 1.913073 3.547565 81 V 1.913160 3.548235 82 V 2.149910 3.284671 83 V 2.149940 3.284762 84 V 2.152159 3.250764 85 V 2.153343 3.310027 86 V 2.163829 3.353504 87 V 2.163864 3.353522 88 V 2.384634 3.474169 89 V 2.422285 3.506809 90 V 2.422363 3.506884 91 V 2.595239 3.785790 92 V 2.595258 3.785805 93 V 2.621311 3.804429 94 V 2.632984 3.774095 95 V 2.638814 3.793463 96 V 2.638839 3.793494 97 V 2.937267 5.040721 98 V 2.990044 4.939026 99 V 2.990100 4.939128 100 V 3.186938 5.071919 101 V 3.202446 5.067497 102 V 3.202470 5.067451 103 V 3.218446 5.054012 104 V 3.226098 5.083173 105 V 3.226129 5.083264 106 V 3.702358 12.397309 107 V 4.206361 10.207196 108 V 4.239901 9.991980 109 V 4.239912 9.992010 Total kinetic energy from orbitals= 5.151291961916D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 36272 in NPA, 48039 in NBO ( 917503025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30667 2 C 1 S Val( 2S) 1.21217 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95242 4 C 1 S Ryd( 4S) 0.00002 4.06517 5 C 1 px Val( 2p) 1.27346 -0.33040 6 C 1 px Ryd( 3p) 0.00100 0.46275 7 C 1 py Val( 2p) 1.09905 -0.34806 8 C 1 py Ryd( 3p) 0.00185 0.44193 9 C 1 pz Val( 2p) 1.25263 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42906 11 C 1 dxy Ryd( 3d) 0.00078 1.98404 12 C 1 dxz Ryd( 3d) 0.00063 1.91325 13 C 1 dyz Ryd( 3d) 0.00092 1.83987 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.00420 15 C 1 dz2 Ryd( 3d) 0.00077 2.25677 16 H 2 S Val( 1S) 0.70157 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44968 18 H 2 px Ryd( 2p) 0.00034 2.73424 19 H 2 py Ryd( 2p) 0.00008 2.09602 20 H 2 pz Ryd( 2p) 0.00008 2.16850 21 H 3 S Val( 1S) 0.70160 -0.09038 22 H 3 S Ryd( 2S) 0.00058 0.44967 23 H 3 px Ryd( 2p) 0.00012 2.31662 24 H 3 py Ryd( 2p) 0.00029 2.51499 25 H 3 pz Ryd( 2p) 0.00008 2.16694 26 H 4 S Val( 1S) 0.71948 -0.10091 27 H 4 S Ryd( 2S) 0.00141 0.45773 28 H 4 px Ryd( 2p) 0.00004 2.10700 29 H 4 py Ryd( 2p) 0.00007 2.07946 30 H 4 pz Ryd( 2p) 0.00038 2.80445 31 C 5 S Cor( 1S) 1.99943 -10.30670 32 C 5 S Val( 2S) 1.21220 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95244 34 C 5 S Ryd( 4S) 0.00002 4.06511 35 C 5 px Val( 2p) 1.22933 -0.33483 36 C 5 px Ryd( 3p) 0.00121 0.45753 37 C 5 py Val( 2p) 1.14302 -0.34357 38 C 5 py Ryd( 3p) 0.00164 0.44718 39 C 5 pz Val( 2p) 1.25267 -0.32720 40 C 5 pz Ryd( 3p) 0.00068 0.42910 41 C 5 dxy Ryd( 3d) 0.00099 1.92916 42 C 5 dxz Ryd( 3d) 0.00070 1.89420 43 C 5 dyz Ryd( 3d) 0.00084 1.85876 44 C 5 dx2y2 Ryd( 3d) 0.00049 2.05901 45 C 5 dz2 Ryd( 3d) 0.00077 2.25679 46 H 6 S Val( 1S) 0.71947 -0.10094 47 H 6 S Ryd( 2S) 0.00141 0.45775 48 H 6 px Ryd( 2p) 0.00005 2.10002 49 H 6 py Ryd( 2p) 0.00006 2.08631 50 H 6 pz Ryd( 2p) 0.00038 2.80439 51 H 7 S Val( 1S) 0.70161 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44968 53 H 7 px Ryd( 2p) 0.00008 2.20670 54 H 7 py Ryd( 2p) 0.00033 2.62408 55 H 7 pz Ryd( 2p) 0.00008 2.16795 56 H 8 S Val( 1S) 0.70160 -0.09034 57 H 8 S Ryd( 2S) 0.00058 0.44964 58 H 8 px Ryd( 2p) 0.00036 2.73301 59 H 8 py Ryd( 2p) 0.00006 2.09804 60 H 8 pz Ryd( 2p) 0.00008 2.16760 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55113 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.05587 -0.35241 66 C 9 px Ryd( 3p) 0.00207 0.43678 67 C 9 py Val( 2p) 1.31657 -0.32602 68 C 9 py Ryd( 3p) 0.00079 0.46795 69 C 9 pz Val( 2p) 1.25265 -0.32720 70 C 9 pz Ryd( 3p) 0.00068 0.42907 71 C 9 dxy Ryd( 3d) 0.00044 2.07012 72 C 9 dxz Ryd( 3d) 0.00099 1.82262 73 C 9 dyz Ryd( 3d) 0.00056 1.93038 74 C 9 dx2y2 Ryd( 3d) 0.00103 1.91810 75 C 9 dz2 Ryd( 3d) 0.00077 2.25681 76 H 10 S Val( 1S) 0.70160 -0.09036 77 H 10 S Ryd( 2S) 0.00058 0.44970 78 H 10 px Ryd( 2p) 0.00020 2.30466 79 H 10 py Ryd( 2p) 0.00021 2.52614 80 H 10 pz Ryd( 2p) 0.00008 2.16791 81 H 11 S Val( 1S) 0.70159 -0.09036 82 H 11 S Ryd( 2S) 0.00058 0.44967 83 H 11 px Ryd( 2p) 0.00015 2.19766 84 H 11 py Ryd( 2p) 0.00027 2.63340 85 H 11 pz Ryd( 2p) 0.00008 2.16755 86 H 12 S Val( 1S) 0.71947 -0.10090 87 H 12 S Ryd( 2S) 0.00141 0.45770 88 H 12 px Ryd( 2p) 0.00007 2.07256 89 H 12 py Ryd( 2p) 0.00003 2.11385 90 H 12 pz Ryd( 2p) 0.00038 2.80445 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86854 93 S 13 S Val( 3S) 1.54952 -0.91678 94 S 13 S Ryd( 4S) 0.00229 0.67043 95 S 13 S Ryd( 5S) 0.00001 3.65485 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96892 -0.39977 98 S 13 px Ryd( 4p) 0.00201 0.19080 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96891 -0.39977 101 S 13 py Ryd( 4p) 0.00201 0.19082 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55215 -0.45673 104 S 13 pz Ryd( 4p) 0.00718 0.19712 105 S 13 dxy Ryd( 3d) 0.00721 0.76527 106 S 13 dxz Ryd( 3d) 0.00688 0.74518 107 S 13 dyz Ryd( 3d) 0.00687 0.74514 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76523 109 S 13 dz2 Ryd( 3d) 0.00309 0.69990 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84560 1.99943 4.83731 0.00886 6.84560 H 2 0.29736 0.00000 0.70157 0.00107 0.70264 H 3 0.29732 0.00000 0.70160 0.00107 0.70268 H 4 0.27863 0.00000 0.71948 0.00189 0.72137 C 5 -0.84551 1.99943 4.83722 0.00886 6.84551 H 6 0.27863 0.00000 0.71947 0.00189 0.72137 H 7 0.29732 0.00000 0.70161 0.00107 0.70268 H 8 0.29732 0.00000 0.70160 0.00107 0.70268 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29732 0.00000 0.70160 0.00107 0.70268 H 11 0.29734 0.00000 0.70159 0.00107 0.70266 H 12 0.27863 0.00000 0.71947 0.00189 0.72137 S 13 0.91679 9.99896 5.03950 0.04475 15.08321 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.72) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) 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 41.83518 0.16482 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83796 ( 99.377% of 26) ================== ============================ Total Lewis 41.83518 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12491 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16482 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98720) BD ( 1) C 1 - H 2 ( 64.83%) 0.8052* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.8085 0.0009 0.0721 0.0145 -0.2747 0.0079 -0.0021 -0.0150 0.0020 0.0149 -0.0058 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0215 -0.0058 0.0058 2. (1.98720) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.4788 -0.0104 -0.6567 -0.0102 0.2717 -0.0079 0.0151 -0.0113 0.0099 -0.0001 0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0098 0.0200 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0370 0.0084 -0.0859 0.0184 0.8473 0.0075 0.0017 -0.0036 -0.0081 -0.0015 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0008 -0.0017 -0.0226 4. (1.98632) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.3390 -0.0026 0.7446 -0.0058 0.3633 0.0098 -0.0200 -0.0100 -0.0219 0.0174 0.0096 ( 51.33%) 0.7164* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.3363 0.0148 0.0000 -0.7389 0.0325 0.0000 -0.4039 -0.0259 -0.0373 -0.0257 -0.0564 0.0325 0.0051 5. (1.99412) BD ( 1) C 5 - H 6 ( 64.23%) 0.8014* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0546 0.0117 0.0757 -0.0165 0.8473 0.0075 -0.0022 -0.0052 0.0072 -0.0007 0.0193 ( 35.77%) 0.5981* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0011 0.0015 -0.0226 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.3427 -0.0121 0.7362 0.0080 0.2737 -0.0079 -0.0140 -0.0092 -0.0119 0.0056 0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0057 -0.0215 -0.0058 7. (1.98721) BD ( 1) C 5 - H 8 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.8077 0.0037 0.0855 -0.0141 -0.2730 0.0079 0.0077 -0.0142 -0.0048 0.0130 -0.0059 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0222 0.0016 0.0058 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.4755 0.0037 0.6660 -0.0052 -0.3631 -0.0098 -0.0251 0.0140 -0.0195 -0.0086 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.4718 -0.0208 0.0000 -0.6608 0.0291 0.0000 0.4038 0.0259 -0.0468 0.0360 -0.0505 -0.0161 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.4663 -0.0130 0.6648 -0.0065 -0.2736 0.0079 -0.0119 0.0057 -0.0139 -0.0093 -0.0058 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0158 -0.0157 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.3297 0.0140 0.7423 -0.0039 0.2729 -0.0079 -0.0075 -0.0030 -0.0147 0.0131 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0125 -0.0184 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0930 -0.0201 0.0095 -0.0020 0.8473 0.0075 0.0005 0.0088 0.0009 0.0023 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0019 0.0002 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.8144 -0.0063 0.0789 -0.0006 -0.3632 -0.0098 0.0051 -0.0239 -0.0023 0.0261 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.8081 0.0356 0.0000 -0.0783 0.0034 0.0000 0.4039 0.0259 0.0095 -0.0617 -0.0060 0.0485 -0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97341) LP ( 1) S 13 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 0.0058 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.69%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6896 0.0329 0.0070 0.2654 0.0155 0.5821 -0.0019 -0.1355 0.0325 0.1051 0.2304 -0.0285 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0004 0.0000 -0.0101 -0.8174 0.0046 0.3724 0.0000 0.0005 0.2842 0.0704 -0.0319 0.3260 0.0002 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0069 -0.1129 0.0151 -0.2468 0.0116 -0.8558 0.1125 -0.0756 -0.1658 -0.0977 -0.2868 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.18( 25.28%)d82.26( 73.82%) 0.0000 -0.0133 -0.0274 0.0897 -0.0081 0.1952 -0.0178 0.4291 -0.0026 0.1739 0.0028 -0.2873 -0.6294 -0.0026 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.51%)p 1.75( 28.85%)d 3.31( 54.64%) 27. (0.00001) RY*( 6) C 1 s( 4.27%)p 2.63( 11.22%)d19.80( 84.51%) 28. (0.00000) RY*( 7) C 1 s( 0.89%)p 1.23( 1.09%)d99.99( 98.02%) 29. (0.00001) RY*( 8) C 1 s( 24.27%)p 0.73( 17.71%)d 2.39( 58.02%) 30. (0.00001) RY*( 9) C 1 s( 2.18%)p 4.97( 10.83%)d39.92( 86.99%) 31. (0.00000) RY*(10) C 1 s( 97.76%)p 0.01( 1.10%)d 0.01( 1.14%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0178 -0.1441 -0.1418 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.12( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.83%)p99.99( 99.17%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0972 -0.1081 -0.1416 37. (0.00005) RY*( 2) H 3 s( 1.27%)p77.91( 98.73%) 38. (0.00004) RY*( 3) H 3 s( 2.77%)p35.08( 97.23%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.0583 -0.1288 0.0014 41. (0.00005) RY*( 2) H 4 s( 1.95%)p50.39( 98.05%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0099 0.3716 -0.0138 -0.5208 -0.0019 -0.1353 -0.0409 0.1471 -0.2061 -0.0140 0.1703 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0000 0.0000 0.0090 0.7312 0.0064 0.5219 0.0000 -0.0002 0.1403 -0.0629 -0.0449 -0.4089 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0096 -0.1577 -0.0135 0.2207 0.0116 -0.8558 -0.1407 -0.1061 0.1486 -0.0482 -0.2868 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.13( 25.28%)d82.12( 73.82%) 0.0000 -0.0133 -0.0275 0.0897 -0.0114 0.2738 0.0159 -0.3837 -0.0026 0.1741 -0.0032 -0.4022 0.5633 -0.0013 -0.5090 48. (0.00005) RY*( 5) C 5 s( 16.51%)p 1.75( 28.85%)d 3.31( 54.64%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 50. (0.00000) RY*( 7) C 5 s( 2.69%)p 1.17( 3.13%)d35.06( 94.18%) 51. (0.00000) RY*( 8) C 5 s( 97.74%)p 0.01( 1.12%)d 0.01( 1.13%) 52. (0.00001) RY*( 9) C 5 s( 21.81%)p 0.73( 15.99%)d 2.85( 62.21%) 53. (0.00000) RY*(10) C 5 s( 7.11%)p 0.54( 3.82%)d12.53( 89.07%) 54. (0.00145) RY*( 1) H 6 s( 98.01%)p 0.02( 1.99%) -0.0037 0.9900 -0.0821 0.1149 0.0015 55. (0.00004) RY*( 2) H 6 s( 0.69%)p99.99( 99.31%) 56. (0.00004) RY*( 3) H 6 s( 1.25%)p78.71( 98.75%) 57. (0.00000) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 58. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1160 0.0875 -0.1416 59. (0.00005) RY*( 2) H 7 s( 1.53%)p64.22( 98.47%) 60. (0.00004) RY*( 3) H 7 s( 2.50%)p38.97( 97.50%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00060) RY*( 1) H 8 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0450 0.1380 -0.1415 63. (0.00005) RY*( 2) H 8 s( 3.20%)p30.21( 96.80%) 64. (0.00004) RY*( 3) H 8 s( 0.83%)p99.99( 99.17%) 65. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 66. (0.00237) RY*( 1) C 9 s( 47.69%)p 0.90( 42.81%)d 0.20( 9.50%) 0.0000 -0.0165 0.6896 0.0329 -0.0169 -0.6368 -0.0016 -0.0618 -0.0019 -0.1356 0.0083 -0.2521 -0.0244 0.0424 0.1704 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0002 0.0000 -0.0011 -0.0866 0.0110 0.8941 0.0000 0.0003 0.4243 0.0073 -0.0769 -0.0830 0.0001 68. (0.00042) RY*( 3) C 9 s( 5.58%)p14.44( 80.64%)d 2.47( 13.78%) 0.0000 0.0143 0.2067 0.1136 -0.0165 0.2701 -0.0016 0.0264 0.0116 -0.8557 0.0287 0.1816 0.0176 0.1461 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.20( 25.28%)d82.35( 73.82%) 0.0000 -0.0133 -0.0275 0.0896 0.0194 -0.4691 0.0019 -0.0452 -0.0026 0.1741 0.0004 0.6886 0.0667 0.0037 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.52%)p 1.75( 28.85%)d 3.31( 54.63%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 72. (0.00000) RY*( 7) C 9 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 73. (0.00000) RY*( 8) C 9 s( 0.01%)p 1.00( 1.46%)d67.51( 98.53%) 74. (0.00000) RY*( 9) C 9 s( 23.25%)p 0.64( 14.82%)d 2.66( 61.93%) 75. (0.00001) RY*(10) C 9 s( 8.14%)p 0.85( 6.89%)d10.43( 84.96%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1337 0.0567 -0.1416 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.14( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1421 -0.0300 -0.1416 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.20( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.83%)p99.99( 99.17%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1406 0.0138 0.0015 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.44( 98.06%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.82%)p 1.43( 34.12%)d 1.77( 42.06%) 0.0000 0.0000 0.0151 0.4879 0.0032 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0394 -0.5828 -0.0003 0.0001 0.0001 0.0000 0.6485 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0129 0.0204 0.0000 -0.0450 -0.0706 0.0000 0.0000 -0.0002 0.9745 0.0563 -0.1986 -0.0111 0.0003 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0451 0.0706 0.0000 0.0129 0.0204 0.0000 0.0000 0.0001 0.0111 0.1984 0.0563 0.9745 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0010 0.0017 0.0000 0.0847 -0.0496 0.0000 0.0000 0.0001 -0.1981 0.0114 -0.9736 0.0560 -0.0002 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0847 -0.0491 0.0000 0.0010 -0.0011 0.0000 0.0000 0.0000 0.0561 -0.9736 -0.0114 0.1979 0.0001 93. (0.00075) RY*( 6) S 13 s( 70.41%)p 0.38( 26.92%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8379 0.0452 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0186 0.5185 0.0001 0.0001 0.0004 -0.0002 -0.1635 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0003 0.0000 0.0445 0.9951 0.0000 0.0000 0.0001 0.0616 -0.0006 -0.0605 -0.0185 -0.0001 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.9951 0.0000 -0.0001 -0.0003 0.0000 0.0000 -0.0002 -0.0184 -0.0599 0.0012 -0.0618 0.0001 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.82%)p 6.69( 38.93%)d 9.50( 55.25%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.8085 -0.0009 -0.0721 -0.0145 0.2747 -0.0079 0.0021 0.0150 -0.0020 -0.0149 0.0058 ( 64.83%) -0.8052* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0215 0.0058 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.4788 0.0104 0.6567 0.0102 -0.2717 0.0079 -0.0151 0.0113 -0.0099 0.0001 -0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0098 -0.0200 0.0058 100. (0.01011) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0370 -0.0084 0.0859 -0.0184 -0.8473 -0.0075 -0.0017 0.0036 0.0081 0.0015 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0008 0.0017 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7164* C 1 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.3390 -0.0026 0.7446 -0.0058 0.3633 0.0098 -0.0200 -0.0100 -0.0219 0.0174 0.0096 ( 48.67%) -0.6976* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.3363 0.0148 0.0000 -0.7389 0.0325 0.0000 -0.4039 -0.0259 -0.0373 -0.0257 -0.0564 0.0325 0.0051 102. (0.01011) BD*( 1) C 5 - H 6 ( 35.77%) 0.5981* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0546 -0.0117 -0.0757 0.0165 -0.8473 -0.0075 0.0022 0.0052 -0.0072 0.0007 -0.0193 ( 64.23%) -0.8014* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0011 -0.0015 0.0226 103. (0.00460) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.3427 0.0121 -0.7362 -0.0080 -0.2737 0.0079 0.0140 0.0092 0.0119 -0.0056 -0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0057 0.0215 0.0058 104. (0.00460) BD*( 1) C 5 - H 8 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.8077 -0.0037 -0.0855 0.0141 0.2730 -0.0079 -0.0077 0.0142 0.0048 -0.0130 0.0059 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0222 -0.0016 -0.0058 105. (0.02232) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.4755 0.0037 0.6660 -0.0052 -0.3631 -0.0098 -0.0251 0.0140 -0.0195 -0.0086 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.4718 -0.0208 0.0000 -0.6608 0.0291 0.0000 0.4038 0.0259 -0.0468 0.0360 -0.0505 -0.0161 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.4663 0.0130 -0.6648 0.0065 0.2736 -0.0079 0.0119 -0.0057 0.0139 0.0093 0.0058 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0158 0.0157 -0.0058 107. (0.00460) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.3297 -0.0140 -0.7423 0.0039 -0.2729 0.0079 0.0075 0.0030 0.0147 -0.0131 -0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0125 0.0184 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0930 0.0201 -0.0095 0.0020 -0.8473 -0.0075 -0.0005 -0.0088 -0.0009 -0.0023 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0019 -0.0002 0.0226 109. (0.02233) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.8144 -0.0063 0.0789 -0.0006 -0.3632 -0.0098 0.0051 -0.0239 -0.0023 0.0261 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.8081 0.0356 0.0000 -0.0783 0.0034 0.0000 0.4039 0.0259 0.0095 -0.0617 -0.0060 0.0485 -0.0051 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 115.6 245.5 -- -- -- 61.0 65.5 3.4 8. BD ( 1) C 5 - S 13 115.6 125.5 -- -- -- 61.0 305.5 3.4 12. BD ( 1) C 9 - S 13 115.6 5.5 -- -- -- 61.0 185.5 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- 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 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 90. RY*( 3) S 13 0.57 1.43 0.026 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.55 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.55 0.76 0.018 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.66 1.43 0.028 6. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 7. BD ( 1) C 5 - H 8 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.55 0.76 0.018 9. BD ( 1) C 9 - H 10 / 89. RY*( 2) S 13 0.50 1.43 0.024 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 89. RY*( 2) S 13 0.65 1.43 0.027 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.55 0.76 0.018 12. BD ( 1) C 9 - S 13 /104. BD*( 1) C 5 - H 8 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.61 10.79 0.073 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.63 10.82 0.074 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.088 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.044 21. LP ( 1) S 13 /102. BD*( 1) C 5 - H 6 2.32 1.02 0.044 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98720 -0.72253 109(v) 2. BD ( 1) C 1 - H 3 1.98720 -0.72256 105(v),90(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98632 -0.83012 107(v),103(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.99412 -0.72706 6. BD ( 1) C 5 - H 7 1.98721 -0.72253 101(v),90(v) 7. BD ( 1) C 5 - H 8 1.98721 -0.72254 109(v) 8. BD ( 1) C 5 - S 13 1.98631 -0.82999 99(v),106(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72252 105(v),89(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72254 101(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98631 -0.83005 98(v),104(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30646 105(g),62(v),58(v),54(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86855 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97341 -0.75299 102(v),108(v),100(v) 22. RY*( 1) C 1 0.00237 0.91163 23. RY*( 2) C 1 0.00088 0.76697 24. RY*( 3) C 1 0.00042 0.69073 25. RY*( 4) C 1 0.00013 1.53346 26. RY*( 5) C 1 0.00005 1.37092 27. RY*( 6) C 1 0.00001 1.83094 28. RY*( 7) C 1 0.00000 1.93530 29. RY*( 8) C 1 0.00001 1.46426 30. RY*( 9) C 1 0.00001 1.84407 31. RY*( 10) C 1 0.00000 3.98579 32. RY*( 1) H 2 0.00060 0.51089 33. RY*( 2) H 2 0.00005 2.07662 34. RY*( 3) H 2 0.00004 2.09436 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00061 0.51089 37. RY*( 2) H 3 0.00005 2.11492 38. RY*( 3) H 3 0.00004 2.05586 39. RY*( 4) H 3 0.00001 2.76134 40. RY*( 1) H 4 0.00145 0.48431 41. RY*( 2) H 4 0.00005 2.09402 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74958 44. RY*( 1) C 5 0.00237 0.91158 45. RY*( 2) C 5 0.00088 0.76676 46. RY*( 3) C 5 0.00042 0.69090 47. RY*( 4) C 5 0.00013 1.53349 48. RY*( 5) C 5 0.00005 1.37086 49. RY*( 6) C 5 0.00002 1.56593 50. RY*( 7) C 5 0.00000 2.07007 51. RY*( 8) C 5 0.00000 3.98478 52. RY*( 9) C 5 0.00001 1.53718 53. RY*( 10) C 5 0.00000 1.90232 54. RY*( 1) H 6 0.00145 0.48426 55. RY*( 2) H 6 0.00004 2.10710 56. RY*( 3) H 6 0.00004 2.10118 57. RY*( 4) H 6 0.00000 2.74946 58. RY*( 1) H 7 0.00060 0.51084 59. RY*( 2) H 7 0.00005 2.11066 60. RY*( 3) H 7 0.00004 2.06026 61. RY*( 4) H 7 0.00001 2.76143 62. RY*( 1) H 8 0.00060 0.51074 63. RY*( 2) H 8 0.00005 2.07665 64. RY*( 3) H 8 0.00004 2.09427 65. RY*( 4) H 8 0.00001 2.76142 66. RY*( 1) C 9 0.00237 0.91150 67. RY*( 2) C 9 0.00088 0.76677 68. RY*( 3) C 9 0.00042 0.69091 69. RY*( 4) C 9 0.00013 1.53354 70. RY*( 5) C 9 0.00005 1.37066 71. RY*( 6) C 9 0.00002 1.56583 72. RY*( 7) C 9 0.00000 3.99273 73. RY*( 8) C 9 0.00000 2.13774 74. RY*( 9) C 9 0.00000 1.52466 75. RY*( 10) C 9 0.00001 1.83965 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.07655 78. RY*( 3) H 10 0.00004 2.09440 79. RY*( 4) H 10 0.00001 2.76141 80. RY*( 1) H 11 0.00060 0.51084 81. RY*( 2) H 11 0.00005 2.07664 82. RY*( 3) H 11 0.00004 2.09421 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48425 85. RY*( 2) H 12 0.00005 2.09401 86. RY*( 3) H 12 0.00003 2.11424 87. RY*( 4) H 12 0.00000 2.74957 88. RY*( 1) S 13 0.00672 0.32842 89. RY*( 2) S 13 0.00450 0.70727 90. RY*( 3) S 13 0.00450 0.70727 91. RY*( 4) S 13 0.00137 0.78724 92. RY*( 5) S 13 0.00137 0.78716 93. RY*( 6) S 13 0.00075 0.66063 94. RY*( 7) S 13 0.00012 0.18385 95. RY*( 8) S 13 0.00012 0.18389 96. RY*( 9) S 13 0.00000 3.66838 97. RY*( 10) S 13 0.00000 0.56758 98. BD*( 1) C 1 - H 2 0.00461 0.26951 99. BD*( 1) C 1 - H 3 0.00461 0.26951 100. BD*( 1) C 1 - H 4 0.01011 0.26319 101. BD*( 1) C 1 - S 13 0.02231 -0.06529 102. BD*( 1) C 5 - H 6 0.01011 0.26311 103. BD*( 1) C 5 - H 7 0.00460 0.26954 104. BD*( 1) C 5 - H 8 0.00460 0.26955 105. BD*( 1) C 5 - S 13 0.02232 -0.06544 106. BD*( 1) C 9 - H 10 0.00461 0.26952 107. BD*( 1) C 9 - H 11 0.00460 0.26952 108. BD*( 1) C 9 - H 12 0.01010 0.26318 109. BD*( 1) C 9 - S 13 0.02233 -0.06537 ------------------------------- Total Lewis 41.83518 ( 99.6076%) Valence non-Lewis 0.12491 ( 0.2974%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\21-Jan -2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Ca rd Required\\1,1\C,0,0.683697,1.495382,0.265426\H,0,1.711829,1.60398,- 0.084936\H,0,0.090443,2.343587,-0.081212\H,0,0.646406,1.40791,1.35264\ C,0,0.953327,-1.339817,0.265284\H,0,0.898028,-1.26309,1.352607\H,0,0.5 32122,-2.284468,-0.083704\H,0,1.984108,-1.251185,-0.082862\C,0,-1.6369 59,-0.155739,0.265379\H,0,-2.244665,0.681249,-0.083532\H,0,-2.075522,- 1.092801,-0.082718\H,0,-1.542601,-0.14611,1.352628\S,0,-0.000034,0.000 123,-0.520965\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832652\RMSD =4.167e-09\Dipole=-0.0000181,0.000012,0.3797226\Quadrupole=1.9207651,1 .9199535,-3.8407186,-0.0000376,-0.000049,-0.000341\PG=C01 [X(C3H9S1)]\ \@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 33.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:47:24 2013.