Gaussian 09 GINC-KIMIK2033 CBGUSER 000094880 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.19609999999994 0 1 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13223.inp" -scrdir="/scratch/" chk=000094880.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 14 7 13 5 13 13 21 22 5 6 10 7 8 11 9 9 15 16 12 17 14 18 14 19 20 1.7248 1.7082 1.3916 1.3119 1.3594 1.0147 1.0148 1.4265 1.4166 1.4088 1.3981 1.3984 1.4038 1.4028 1.3976 1.0888 1.0859 1.3944 1.0873 1.3965 1.0881 1.393 1.0863 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 13 13 21 5 5 6 2 2 4 4 4 8 1 1 5 6 6 9 7 7 8 4 4 12 6 6 14 10 10 14 1 1 2 11 11 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 21 22 22 6 10 10 4 7 7 8 11 11 5 9 9 9 15 15 8 16 16 12 17 17 14 18 18 14 19 19 2 3 3 12 20 20 89.7148 109.8994 121.7905 121.7783 116.4311 119.7422 120.384 119.8738 126.7842 114.6466 118.5693 119.582 118.88 121.538 109.3368 128.5543 122.1089 121.4221 120.3087 118.2692 118.5755 121.1659 120.2586 120.1662 121.0557 118.7781 120.7081 120.5633 118.7286 120.1196 119.9359 119.9444 116.4024 119.3826 124.215 120.2522 119.8408 119.907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 7 7 13 13 5 5 21 21 22 22 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 11 11 4 4 8 8 1 1 5 5 6 6 15 15 4 4 17 17 6 6 18 18 10 10 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 13 13 5 5 13 13 13 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 5 9 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 11 8 11 12 17 12 17 1 9 1 9 9 15 9 15 14 18 14 18 8 16 8 16 7 16 7 16 14 19 14 19 12 20 12 20 11 20 11 20 -0.0329 179.9876 0.0319 -179.9541 179.9782 -0.0073 -0.02 179.9653 -0.0461 179.969 -179.9721 0.043 -179.9804 0.0047 0.0197 -179.9952 -0.0139 179.9672 179.986 -0.0329 -179.981 0.0088 0.0191 -179.9911 0.0299 -179.9891 -179.957 0.0241 -0.0051 -179.9969 -179.9857 0.0225 0.0187 -179.9859 179.9995 -0.0051 179.9345 -0.0219 -0.0427 -179.999 0.0328 179.9895 -179.9753 -0.0185 0.0095 179.9966 -179.9805 0.0065 0.0097 179.9912 -179.9858 -0.0043 -0.024 179.9945 179.9889 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5044 LenP2D= 17379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01764 0.01873 0.01893 0.01927 0.01995 0.02000 0.02069 0.02076 0.02082 0.02085 0.02088 0.02115 0.02153 0.02156 0.02157 0.02172 0.02229 0.02229 0.02290 0.09781 0.13290 0.16000 0.16000 0.16001 0.16011 0.16023 0.16085 0.16433 0.22004 0.22175 0.22464 0.22963 0.24446 0.25023 0.25206 0.25414 0.26382 0.30120 0.34970 0.35051 0.35134 0.35242 0.35273 0.35426 0.38005 0.39578 0.41327 0.42429 0.43907 0.44446 0.45178 0.45200 0.45250 0.45594 0.45870 0.46162 0.46941 0.51035 0.54805 0.65985 RFO step: Lambda=-1.06477403D-06. 1 2 0.00047474 0.00000027 0.00000027 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44400 3.52357 2.65833 2.49360 2.59564 1.91826 1.92318 2.71554 2.73712 2.70340 2.67966 2.71707 2.71005 2.68342 2.64281 2.07089 2.06719 2.64143 2.06816 2.64059 2.07247 2.70442 2.07032 2.07038 1.50504 1.95071 2.12916 2.06118 2.09284 2.06215 2.13121 2.08982 2.16886 2.02622 2.08811 2.09407 2.06713 2.12199 1.92679 2.21879 2.13760 2.11941 2.07371 2.09006 2.06503 2.11146 2.10669 2.09995 2.06338 2.11985 2.11046 2.07272 2.10000 2.10033 2.09580 2.08706 2.01602 2.08284 2.18433 2.09867 2.09708 2.08743 -0.00015 3.14153 0.00014 -3.14152 -3.14154 -0.00004 -0.00009 3.14158 -0.00012 3.14139 3.14158 -0.00010 3.14152 0.00002 -0.00006 -3.14156 0.00000 3.14159 3.14158 -0.00002 3.14159 -0.00001 0.00001 -3.14159 0.00015 -3.14153 -3.14153 -0.00002 -0.00002 3.14157 3.14158 -0.00002 0.00001 -3.14159 -3.14159 0.00000 3.14150 -0.00004 0.00001 -3.14153 0.00002 3.14156 -3.14157 -0.00003 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 -0.00050 0.00011 -0.00010 0.00007 -0.00003 0.00003 0.00000 -0.00002 0.00015 0.00001 0.00036 0.00015 0.00004 0.00012 -0.00003 0.00002 0.00004 0.00011 0.00002 0.00010 0.00002 0.00004 0.00003 0.00003 0.00001 -0.00007 -0.00001 0.00007 -0.00005 -0.00003 0.00003 0.00001 -0.00003 -0.00007 0.00010 -0.00002 -0.00002 0.00004 0.00010 0.00006 -0.00016 0.00005 0.00000 -0.00005 0.00007 -0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00155 -0.00025 -0.00017 -0.00029 -0.00007 0.00013 -0.00006 0.00001 -0.00009 -0.00013 0.00037 -0.00010 -0.00014 0.00016 0.00003 0.00002 0.00001 0.00024 -0.00003 0.00020 -0.00002 -0.00019 0.00002 0.00002 0.00017 0.00011 -0.00027 0.00122 -0.00095 0.00010 -0.00022 0.00012 0.00034 -0.00040 0.00006 -0.00007 0.00000 0.00007 0.00026 0.00004 -0.00030 0.00009 0.00042 -0.00051 0.00011 0.00007 -0.00018 -0.00009 0.00057 -0.00048 -0.00003 0.00035 -0.00032 -0.00001 -0.00014 0.00015 -0.00014 -0.00049 0.00063 0.00002 -0.00018 0.00017 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00075 0.00104 -0.00007 0.00004 -0.00009 -0.00005 0.00005 -0.00011 0.00031 0.00008 0.00045 0.00025 0.00010 0.00012 -0.00010 0.00002 0.00008 0.00004 0.00004 0.00005 0.00004 0.00012 0.00002 0.00004 -0.00017 -0.00008 -0.00003 -0.00020 0.00023 -0.00014 0.00023 -0.00009 -0.00035 -0.00008 0.00042 -0.00011 -0.00006 0.00017 0.00035 0.00017 -0.00052 0.00007 -0.00021 0.00013 0.00028 -0.00015 -0.00012 0.00011 -0.00024 0.00013 0.00008 -0.00017 0.00008 -0.00002 -0.00012 0.00014 -0.00003 0.00000 0.00003 -0.00003 -0.00011 0.00014 0.00030 0.00013 -0.00028 -0.00009 -0.00010 0.00009 0.00017 -0.00004 -0.00002 0.00018 -0.00007 0.00014 0.00016 -0.00003 0.00013 -0.00006 0.00000 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00030 -0.00013 -0.00012 0.00004 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00017 0.00010 -0.00002 -0.00010 -0.00001 0.00006 -0.00002 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00230 0.00079 -0.00024 -0.00025 -0.00017 0.00008 -0.00001 -0.00010 0.00022 -0.00005 0.00082 0.00015 -0.00003 0.00028 -0.00007 0.00004 0.00009 0.00028 0.00001 0.00025 0.00002 -0.00006 0.00005 0.00006 0.00000 0.00003 -0.00030 0.00102 -0.00072 -0.00004 0.00001 0.00003 -0.00001 -0.00047 0.00048 -0.00018 -0.00006 0.00024 0.00061 0.00020 -0.00082 0.00016 0.00021 -0.00037 0.00039 -0.00008 -0.00031 0.00002 0.00033 -0.00035 0.00005 0.00018 -0.00024 -0.00003 -0.00026 0.00029 -0.00017 -0.00049 0.00066 -0.00001 -0.00030 0.00031 0.00027 0.00012 -0.00025 -0.00009 -0.00010 0.00007 0.00015 -0.00002 -0.00001 0.00018 -0.00005 0.00013 0.00015 -0.00002 0.00012 -0.00006 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00026 -0.00012 -0.00010 0.00004 0.00003 0.00005 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00014 0.00006 -0.00002 -0.00010 -0.00002 0.00006 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 3.44170 3.52435 2.65810 2.49335 2.59548 1.91834 1.92317 2.71544 2.73735 2.70335 2.68049 2.71722 2.71001 2.68371 2.64274 2.07093 2.06728 2.64171 2.06817 2.64084 2.07249 2.70436 2.07037 2.07044 1.50504 1.95074 2.12885 2.06221 2.09212 2.06211 2.13123 2.08985 2.16884 2.02575 2.08860 2.09389 2.06707 2.12223 1.92741 2.21899 2.13679 2.11957 2.07392 2.08969 2.06542 2.11138 2.10639 2.09997 2.06372 2.11950 2.11052 2.07290 2.09977 2.10030 2.09554 2.08735 2.01584 2.08235 2.18499 2.09866 2.09679 2.08773 0.00012 -3.14154 -0.00011 3.14158 3.14155 0.00004 0.00006 3.14156 -0.00012 3.14157 3.14153 0.00004 -3.14151 -0.00001 0.00006 3.14157 -0.00001 3.14159 -3.14158 0.00001 -3.14158 0.00001 -0.00001 3.14159 -0.00012 3.14153 3.14155 0.00002 0.00001 -3.14157 -3.14158 0.00002 -0.00001 -3.14159 3.14159 0.00000 -3.14154 0.00002 -0.00001 3.14155 0.00000 -3.14157 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000070 0.002989 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057008e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 14 7 13 5 13 13 21 22 5 6 10 7 8 11 9 9 15 16 12 17 14 18 14 19 20 1.8225 1.8646 1.4067 1.3196 1.3736 1.0151 1.0177 1.437 1.4484 1.4306 1.418 1.4378 1.4341 1.42 1.3985 1.0959 1.0939 1.3978 1.0944 1.3973 1.0967 1.4311 1.0956 1.0956 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 13 13 21 5 5 6 2 2 4 4 4 8 1 1 5 6 6 9 7 7 8 4 4 12 6 6 14 10 10 14 1 1 2 11 11 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 21 22 22 6 10 10 4 7 7 8 11 11 5 9 9 9 15 15 8 16 16 12 17 17 14 18 18 14 19 19 2 3 3 12 20 20 86.2324 111.7676 121.9917 118.0972 119.9111 118.1524 122.1096 119.738 124.2663 116.0936 119.6401 119.9811 118.4377 121.5812 110.3971 127.1273 122.4756 121.4333 118.8151 119.7516 118.3175 120.9778 120.7047 120.3185 118.2231 121.4584 120.9207 118.758 120.3213 120.34 120.0805 119.5795 115.5092 119.3378 125.1529 120.2452 120.1541 119.6008 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 13 7 7 13 13 5 5 21 21 22 22 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 11 11 4 4 8 8 1 1 5 5 6 6 15 15 4 4 17 17 6 6 18 18 10 10 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 13 13 5 5 13 13 13 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 5 9 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 11 8 11 12 17 12 17 1 9 1 9 9 15 9 15 14 18 14 18 8 16 8 16 7 16 7 16 14 19 14 19 12 20 12 20 11 20 11 -0.0087 -180.0036 0.0082 180.004 180.0031 -0.0021 -0.0052 179.9993 -0.0067 179.9886 179.9992 -0.0055 -180.0043 0.001 -0.0034 180.0019 0.0002 179.9997 -180.0007 -0.0011 -180.0003 -0.0007 0.0006 180.0003 0.0083 180.0036 180.0034 -0.0014 -0.0012 -180.0014 -180.0007 -0.001 0.0008 -179.9997 180.0004 -0.0002 -180.0052 -0.0022 0.0004 180.0034 0.0009 -180.0022 180.0012 -0.0019 0.0003 -180.0004 180.0007 -0.0001 0.0001 -180.0006 180.0006 0.0 -0.0007 180.0 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 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0.03445 -0.10666 -0.00082 -0.03807 -0.08239 0.00079 0.02392 0.00146 0.02186 0.13457 -0.30049 0.09546 0.01980 0.37145 -0.27503 1.59900 -1.51378 -0.56527 0.66818 -0.30972 1.06051 -1.24418 0.15077 0.43865 -0.05814 -0.15413 0.13992 -0.00190 -0.16091 0.21014 0.26354 0.04117 0.03300 0.06872 0.01420 -0.05157 -0.22089 0.78207 -0.22684 -0.10145 -0.16005 0.00014 0.02915 0.07953 -0.02559 -0.03970 0.03835 -0.02178 0.01550 -0.01067 -0.00323 0.00527 0.00420 0.00624 0.00072 -0.00754 0.00447 0.00204 -0.00524 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74099 1.22742 0.97686 1.00712 1.08824 0.79424 1.79651 1.79506 1.80811 0.21022 0.21026 0.20878 0.68796 0.67141 0.83171 0.39221 0.35394 0.85428 1.15962 0.83045 0.87512 0.71681 0.91007 1.12042 0.93878 -0.11217 0.28490 0.29352 1.15900 0.83143 0.81745 0.70554 0.96412 0.98641 1.22178 0.15675 0.18972 0.53261 1.17426 0.81373 0.75479 0.43366 0.91598 0.93737 0.79503 -0.13656 -0.14735 0.20860 1.17428 0.81377 0.76241 0.35057 0.92947 0.86596 0.82402 -0.21767 0.06915 0.20824 1.17426 0.81378 0.76052 0.37024 0.93889 0.93165 0.78610 -0.19239 -0.28096 0.20104 1.17423 0.81384 0.74135 0.66453 0.84164 0.96233 0.86664 -0.01211 0.10797 0.29349 1.17432 0.81402 0.75024 0.54238 0.92542 0.93560 0.77930 0.19132 0.11253 0.25420 1.17433 0.81408 0.74825 0.53226 0.92266 0.93261 0.77943 0.03958 0.14024 0.23124 1.17434 0.81398 0.75372 0.54000 0.93899 0.93997 0.75024 0.09907 0.15803 0.23354 1.17434 0.81399 0.75205 0.54088 0.92669 0.94180 0.76413 0.08572 0.19376 0.25116 1.17437 0.81410 0.75414 0.51450 0.92987 0.94082 0.75865 -0.00572 0.11813 0.24845 1.17431 0.81412 0.77902 0.39104 0.89762 0.88236 0.84013 0.04959 0.20470 0.23339 1.17437 0.81412 0.75501 0.51110 0.94561 0.92395 0.75824 0.15411 -0.03604 0.24518 0.51891 0.23924 0.51889 0.23767 0.51679 0.21117 0.52027 0.23750 0.52082 0.24643 0.52093 0.24860 0.49342 0.18221 0.48728 0.17585 2.5758 0.0280 0.0025 2.5760 -61.3133 -78.3852 -93.9243 6.4374 0.0069 0.0007 16.5610 -0.5110 -16.0501 6.4374 0.0069 0.0007 23.6784 19.4591 -0.0255 -16.2012 45.6042 0.0499 -18.2886 6.3905 -0.0084 0.0129 -2316.9273 -898.7657 -105.1573 233.8186 0.0960 85.8396 0.0133 -0.0447 0.0264 -568.0536 -582.3064 -210.6224 0.0475 -0.0120 16.6905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708714 0.000000 2.805895 2.390606 0.000000 4.047706 2.514002 4.877653 0.000000 2.670885 1.406728 3.581914 1.437004 0.000000 4.632798 3.799226 6.057028 1.448424 2.475276 0.000000 1.822487 2.396749 3.865457 2.468042 1.418016 2.822029 0.000000 4.164047 4.247112 6.193282 2.499322 2.845007 1.437812 2.419983 0.000000 2.908948 3.727406 5.268419 2.891595 2.487880 2.473951 1.420007 1.398515 0.000000 5.166776 2.989864 5.325727 1.430578 2.509375 2.490008 3.791650 3.802970 4.321863 0.000000 6.064370 4.987878 7.331311 2.476465 3.779350 1.434096 4.256069 2.506722 3.787873 2.841023 0.000000 6.448814 4.386564 6.719983 2.453409 3.779538 2.855113 4.921014 4.292836 5.152952 1.397785 2.452594 0.000000 1.864592 1.319556 1.373556 3.625015 2.257625 4.720810 2.520233 4.820439 3.936370 4.290821 6.035046 5.682304 0.000000 6.831734 5.222695 7.612618 2.842850 4.279386 2.463457 5.109325 3.783332 4.937368 2.454144 1.397339 1.431119 6.431750 0.000000 5.065819 5.342807 7.249753 3.484298 3.940812 2.187947 3.419009 1.095870 2.162832 4.675026 2.729606 4.923297 5.880572 4.121608 0.000000 3.125827 4.590372 5.790183 3.985477 3.476570 3.467682 2.193652 2.171360 1.093910 5.415774 4.675617 6.221235 4.547608 5.911695 2.500918 0.000000 5.186137 2.644206 4.764841 2.173739 2.723730 3.471023 4.133116 4.670172 4.948860 1.094425 3.935293 2.179054 3.951089 3.456762 5.621605 6.025883 0.000000 6.706317 5.945115 8.237454 3.467841 4.656091 2.184662 4.885367 2.727474 4.121431 3.937725 1.096702 3.450264 6.905343 2.168557 2.490539 4.825537 5.031977 0.000000 7.332179 5.052476 7.274501 3.448064 4.670909 3.950607 5.903692 5.388368 6.225534 2.165448 3.438743 1.095568 6.371502 2.190042 6.000172 7.301017 2.518100 4.347763 0.000000 7.917661 6.295699 8.682360 3.938382 5.374982 3.456748 6.178129 4.669901 5.910687 3.440159 2.165858 2.190299 7.519150 1.095598 4.823690 6.834351 4.357305 2.501356 2.513100 0.000000 2.926549 3.301165 1.015098 5.717913 4.350175 6.799022 4.357682 6.763343 5.693356 6.278289 8.129373 7.675864 2.096298 8.506513 7.776268 6.046934 5.763632 8.982650 8.265577 9.587623 0.000000 3.744302 2.618883 1.017704 5.109953 3.983749 6.417527 4.556827 6.755969 5.976829 5.283178 7.585559 6.640251 2.058904 7.682708 7.839732 6.604771 4.543976 8.560848 7.051795 8.714714 1.759670 0.000000 1.3734466 0.4328862 0.3291454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 161 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5024 LenP2D= 17217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.58D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -930.481649614605 -930.416277238655 0.065372375950 -930.659501032876 -0.243223794221 -930.684965041236 -0.025464008360 -930.747669072163 -0.062704030927 -930.750622379446 -0.002953307283 -930.751635642750 -0.001013263304 -930.751697689778 -0.000062047028 -930.751708252976 -0.000010563198 -930.751847106960 -0.000138853984 -930.751846539865 0.000000567096 -930.751847470464 -0.000000930600 -930.751847503330 -0.000000032866 -930.751847517339 -0.000000014009 -930.751847519259 -0.000000001920 -930.751847519359 -0.000000000099 -930.751847519359 -0.000000000001 -930.751847519372 -0.000000000013 -930.751847519 18 9.281240224521e+02 -3.999876775648e+03 1.233744095573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01339977e+00 1.10217355e-02 9.88564131e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.049172342 -0.065762536 0.000011784 -0.017178962 0.019721030 -0.000020337 0.022447919 0.010375616 0.000025433 0.014682844 0.020582809 -0.000033057 -0.008651610 0.003220903 0.000002506 -0.004429856 0.001831495 0.000037309 -0.024559200 -0.007360712 -0.000012115 0.018291636 -0.029078028 -0.000042707 -0.009520202 -0.008989617 0.000065889 -0.008557403 0.014229393 0.000008983 -0.021892887 0.006869636 -0.000002529 0.012091451 0.017528602 0.000007922 0.003349210 0.045020458 -0.000015729 -0.014083007 -0.019855167 -0.000016002 -0.004191402 -0.002816930 -0.000001553 0.002265941 -0.005306355 -0.000009361 0.006823128 0.000783375 -0.000005604 -0.001132056 -0.006149291 0.000002033 -0.002160595 0.006028889 -0.000002599 -0.006488271 0.000229733 0.000009353 0.000782088 -0.002565349 -0.000005614 -0.007061104 0.001462048 -0.000004005 0.065762536 0.015059609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.771377885251 -930.771392422155 -0.000014536905 -930.771388291174 0.000004130982 -930.771393865867 -0.000005574693 -930.771394025808 -0.000000159941 -930.771394030371 -0.000000004563 -930.771394033121 -0.000000002750 -930.771394033298 -0.000000000177 -930.771394033338 -0.000000000040 -930.771394033333 0.000000000005 -930.771394033 10 9.270560629180e+02 -3.961019848832e+03 1.215009212494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116460 -14.038446 -13.998041 -10.007375 -9.941092 -9.938160 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22731 0.97839 1.00669 1.08878 0.84661 1.79393 1.79249 1.80868 0.21123 0.21138 0.20943 0.64546 0.62740 0.82814 0.43033 0.43501 0.90545 1.15965 0.83044 0.87674 0.72116 0.91152 1.10071 0.94268 -0.09300 0.28673 0.30644 1.15902 0.83142 0.81797 0.71529 0.96431 0.98089 1.21615 0.16402 0.18505 0.53188 1.17432 0.81377 0.75237 0.47291 0.90484 0.92431 0.78717 -0.13982 -0.15586 0.21504 1.17434 0.81382 0.76236 0.37719 0.91619 0.85635 0.82183 -0.23554 0.03727 0.21367 1.17435 0.81385 0.75549 0.44270 0.92100 0.91203 0.77387 -0.18457 -0.27539 0.20996 1.17438 0.81387 0.73714 0.70076 0.80558 0.94059 0.84652 0.01843 0.07584 0.28710 1.17436 0.81405 0.75045 0.55442 0.92133 0.92088 0.77428 0.19056 0.11441 0.25789 1.17435 0.81411 0.74925 0.54237 0.91660 0.92869 0.77705 0.03807 0.13628 0.23598 1.17437 0.81401 0.75352 0.54732 0.93590 0.92748 0.75050 0.09868 0.15256 0.23782 1.17438 0.81401 0.75232 0.55190 0.91460 0.93840 0.75961 0.08990 0.18268 0.25418 1.17441 0.81414 0.75375 0.53104 0.92046 0.92995 0.75396 -0.00634 0.11774 0.25167 1.17452 0.81413 0.77190 0.44956 0.87855 0.83079 0.80882 0.04349 0.18636 0.22976 1.17441 0.81416 0.75427 0.52745 0.93681 0.91329 0.75524 0.14762 -0.03172 0.24924 0.51521 0.24627 0.51455 0.24414 0.51306 0.21809 0.51624 0.24607 0.51623 0.25653 0.51632 0.25823 0.49064 0.17859 0.48587 0.17813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N C C C C C C C C C C C H H H H H H H H 0.212227 -0.043069 -0.566011 0.250944 0.262526 0.456721 -0.400220 -0.472620 -0.312732 -0.392166 -0.431989 -0.240787 -0.187886 -0.240765 0.238519 0.241304 0.268850 0.237698 0.227236 0.225452 0.330767 0.336000 0.00000 9.14355623e-01 1.84944644e-01 -1.51552368e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3241 0.4701 0.0000 2.3711 -61.6015 -77.2880 -94.9949 7.9491 -0.0003 -0.0007 16.3600 0.6734 -17.0334 7.9491 -0.0003 -0.0007 17.7788 25.3752 -0.0180 -16.3652 51.7550 -0.0043 -20.5275 8.4790 -0.0062 -0.0025 -2384.3488 -947.4033 -107.4619 260.1239 0.0273 104.7348 0.0002 0.0348 0.0085 -586.9085 -603.9728 -223.5267 -0.0053 0.0006 22.1258 0 -930.771394 5.437E-9 1.524E-4 12.1632516,0.5006935,-12.6639451,5.9099926,-0.0001897,-0.0004841 C01 [X(C11H8N2S1)] 0.9143556 0.1849446 -0.0000015 @ -0.000469787 -0.000123605 -0.000009050 -0.000118798 0.000001404 -0.000002086 -0.000125327 -0.000011806 -0.000000329 0.000118583 0.000177585 -0.000001541 -0.000244472 0.000278547 -0.000010921 -0.000138417 -0.000041357 0.000001907 0.000943148 -0.000231121 0.000009830 0.000119460 -0.000106833 -0.000001114 -0.000191503 0.000033300 0.000005129 0.000107318 -0.000029820 0.000000545 0.000028463 -0.000051594 -0.000000553 -0.000115489 0.000004731 0.000001267 0.000053464 0.000048215 0.000011222 -0.000025993 0.000091087 -0.000000850 0.000008931 -0.000030426 -0.000000729 0.000006384 -0.000041676 -0.000001663 -0.000008984 0.000023710 -0.000000377 -0.000020070 -0.000011778 0.000000188 0.000020841 0.000036013 -0.000000319 -0.000034478 -0.000039987 0.000000277 0.000029686 0.000012076 -0.000001921 0.000057040 0.000013331 0.000001087 192.19609999999994 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000094880 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13660.inp" -scrdir="/scratch/" chk=000094880-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000960 0.000158 0.001945 0.000433 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.526973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.1831865687 164 380 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708715 0.000000 2.805895 2.390606 0.000000 4.047706 2.514003 4.877653 0.000000 2.670885 1.406729 3.581913 1.437004 0.000000 4.632798 3.799227 6.057028 1.448424 2.475276 0.000000 1.822487 2.396749 3.865457 2.468042 1.418016 2.822029 0.000000 4.164047 4.247112 6.193282 2.499322 2.845007 1.437812 2.419983 0.000000 2.908948 3.727406 5.268419 2.891595 2.487880 2.473951 1.420007 1.398515 0.000000 5.166776 2.989865 5.325727 1.430578 2.509375 2.490008 3.791650 3.802970 4.321863 0.000000 6.064369 4.987878 7.331310 2.476464 3.779350 1.434095 4.256068 2.506722 3.787873 2.841022 0.000000 6.448814 4.386565 6.719983 2.453410 3.779539 2.855114 4.921015 4.292837 5.152952 1.397785 2.452594 0.000000 1.864593 1.319555 1.373556 3.625014 2.257625 4.720810 2.520233 4.820439 3.936370 4.290821 6.035045 5.682305 0.000000 6.831733 5.222696 7.612617 2.842850 4.279386 2.463457 5.109324 3.783332 4.937368 2.454143 1.397339 1.431119 6.431750 0.000000 5.065818 5.342807 7.249752 3.484297 3.940811 2.187947 3.419009 1.095869 2.162831 4.675026 2.729606 4.923298 5.880572 4.121608 0.000000 3.125826 4.590373 5.790182 3.985476 3.476570 3.467681 2.193652 2.171360 1.093910 5.415773 4.675616 6.221235 4.547608 5.911695 2.500917 0.000000 5.186137 2.644206 4.764841 2.173740 2.723730 3.471023 4.133116 4.670172 4.948860 1.094425 3.935293 2.179055 3.951089 3.456762 5.621605 6.025883 0.000000 6.706317 5.945115 8.237454 3.467842 4.656092 2.184662 4.885367 2.727475 4.121431 3.937725 1.096703 3.450264 6.905343 2.168557 2.490539 4.825537 5.031978 0.000000 7.332179 5.052476 7.274500 3.448063 4.670908 3.950607 5.903691 5.388367 6.225534 2.165447 3.438743 1.095567 6.371501 2.190042 6.000172 7.301016 2.518100 4.347763 0.000000 7.917661 6.295700 8.682360 3.938382 5.374982 3.456748 6.178129 4.669902 5.910687 3.440159 2.165858 2.190298 7.519149 1.095599 4.823690 6.834351 4.357305 2.501357 2.513100 0.000000 2.926549 3.301164 1.015098 5.717913 4.350175 6.799022 4.357682 6.763343 5.693356 6.278290 8.129373 7.675864 2.096298 8.506512 7.776267 6.046933 5.763633 8.982650 8.265577 9.587623 0.000000 3.744302 2.618882 1.017705 5.109953 3.983749 6.417527 4.556827 6.755969 5.976829 5.283178 7.585559 6.640251 2.058905 7.682707 7.839732 6.604771 4.543975 8.560848 7.051794 8.714713 1.759671 0.000000 C11H8N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:14,12,11,10,8,9,6,4,7,5,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22SN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s1s5;s6;s7s8;s4;s6;s10;s1s2s3;s11s12;s8;s9;s10;s11;s12;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3734465 0.4328863 0.3291454 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5024 LenP2D= 17217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.58D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -930.519171821025 -930.355561923330 0.163609897695 -930.653582161973 -0.298020238643 -930.705381230802 -0.051799068829 -930.764485232690 -0.059104001888 -930.769573449562 -0.005088216872 -930.771161315496 -0.001587865934 -930.771235034795 -0.000073719299 -930.771254924640 -0.000019889845 -930.771256157062 -0.000001232421 -930.771401825652 -0.000145668590 -930.771401904729 -0.000000079077 -930.771401917188 -0.000000012458 -930.771402053479 -0.000000136292 -930.771402070309 -0.000000016830 -930.771402070615 -0.000000000306 -930.771402070726 -0.000000000111 -930.771402070739 -0.000000000013 -930.771402070739 0.000000000000 -930.771402071 19 9.270561071332e+02 -3.961020095884e+03 1.215009400111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.44D-15 1.45D-09 XBig12= 7.22D+02 1.35D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.44D-15 1.45D-09 XBig12= 1.46D+02 2.28D+00. 66 vectors produced by pass 2 Test12= 8.44D-15 1.45D-09 XBig12= 1.08D+00 1.26D-01. 66 vectors produced by pass 3 Test12= 8.44D-15 1.45D-09 XBig12= 8.75D-04 4.76D-03. 58 vectors produced by pass 4 Test12= 8.44D-15 1.45D-09 XBig12= 3.70D-07 4.82D-05. 13 vectors produced by pass 5 Test12= 8.44D-15 1.45D-09 XBig12= 2.41D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.45D-09 XBig12= 3.30D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.716 1.500 166.360 0.004 -0.002 55.462 509.077 12.723 398.939 0.009 -0.005 82.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.200S 2017-06-21T02:43:16.000+02:00 -88.11645 -14.03844 -13.99804 -10.00737 -9.94109 -9.93816 -9.91457 -9.91438 -9.91393 -9.90477 -9.90226 -9.90190 -9.90140 -9.89829 -7.71773 -5.73983 -5.73596 -5.72815 -0.90581 -0.84225 -0.78568 -0.75044 -0.71474 -0.69367 -0.66095 -0.64322 -0.57331 -0.56104 -0.54907 -0.52200 -0.50540 -0.46965 -0.45513 -0.43785 -0.41975 -0.39895 -0.38779 -0.38635 -0.37341 -0.36229 -0.34064 -0.33891 -0.33535 -0.29986 -0.29516 -0.29426 -0.27073 -0.25198 -0.23086 -0.22275 -0.20754 -0.17596 -0.06657 -0.03766 -0.03014 -0.02614 0.01639 0.02368 0.05653 0.06613 0.10914 0.11087 0.12342 0.13300 0.13936 0.14392 0.15301 0.16542 0.17627 0.19338 0.21619 0.22575 0.23090 0.23659 0.25488 0.25901 0.26459 0.28257 0.28898 0.29843 0.30354 0.31986 0.32649 0.33557 0.34395 0.35059 0.35444 0.36782 0.37407 0.37656 0.38164 0.39022 0.39488 0.40943 0.40962 0.41874 0.42440 0.42991 0.43499 0.43712 0.45402 0.45990 0.47955 0.50421 0.51017 0.51472 0.51677 0.57042 0.57141 0.57704 0.60190 0.60197 0.62452 0.63287 0.63419 0.65386 0.67456 0.69852 0.71801 0.72451 0.75475 0.76454 0.78892 0.82378 0.88255 0.90092 0.91702 0.94222 0.95315 0.96480 0.99401 1.00533 1.00809 1.03616 1.10293 1.13490 1.13830 1.16412 1.20737 1.22368 1.24390 1.31491 1.35367 1.39849 1.46342 1.48650 5.09087 5.12097 5.21171 7.46940 22.26556 22.44160 22.48562 22.57858 22.58305 22.61071 22.67254 22.69449 22.73322 22.76834 22.80181 31.44283 31.55041 191.73601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N C C C C C C C C C C C H H H H H H H H 0.212194 -0.043059 -0.566017 0.250971 0.262475 0.456762 -0.400250 -0.472626 -0.312672 -0.392223 -0.432008 -0.240795 -0.187839 -0.240769 0.238536 0.241300 0.268857 0.237700 0.227243 0.225454 0.330767 0.335998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N C C C C C C C C C C C 0.212194 -0.043059 0.100748 0.250971 0.262475 0.456762 -0.400250 -0.234090 -0.071371 -0.123367 -0.194308 -0.013553 -0.187839 -0.015315 0.00000 9.06187490e-01 -2.21486128e-01 2.44834359e-07 2.44715871e+02 1.50044394e+00 1.66359768e+02 3.98886508e-03 -2.04765819e-03 5.54623823e+01 -9.1442 -0.0027 -0.0016 -0.0004 4.5572 9.2719 96.1404 105.3909 180.8948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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