Gaussian 09 GINC-KIMIK2034 CBGUSER 000036296 EM64L-G09RevD.01 5-May-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 244.24919999999986 0 1 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24549.inp" -scrdir="/scratch/" chk=000036296.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 000036296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 R25 1 1 2 2 3 3 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 14 15 15 15 13 15 6 13 16 24 16 8 13 8 8 9 10 11 17 12 18 14 19 14 20 21 16 22 23 1.7412 1.8238 1.6736 1.7162 1.3571 0.981 1.2243 1.3864 1.3149 1.335 1.4363 1.3949 1.3949 1.3949 1.0873 1.3948 1.0873 1.3949 1.086 1.3949 1.0862 1.0861 1.5017 1.0943 1.0935 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 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 13 6 16 8 2 8 8 9 5 5 6 7 7 11 7 7 12 9 9 14 10 10 14 1 1 2 11 11 12 1 1 1 16 16 22 3 3 4 1 2 3 5 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 15 15 15 15 15 15 16 16 16 15 13 24 13 8 9 10 10 6 7 7 11 17 17 12 18 18 14 19 19 14 20 20 2 5 5 12 21 21 16 22 23 22 23 23 4 15 15 102.9957 93.1868 111.9025 107.5396 105.9814 119.9994 120.0041 119.9965 120.5214 119.0485 120.4301 120.006 121.7075 118.2855 120.0017 122.0131 117.9834 119.9937 120.0281 119.9781 120.001 120.0289 119.97 124.1833 123.0452 112.7708 120.001 119.9953 120.0037 109.4114 108.5265 110.7016 109.3624 108.865 109.9562 123.2964 112.7197 123.9798 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 15 15 13 13 13 13 6 6 24 24 13 13 8 8 2 2 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 1 1 22 22 23 23 1 1 1 1 1 2 2 2 3 3 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 15 15 15 6 13 13 16 16 8 8 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 2 5 16 22 23 8 1 5 4 15 6 7 1 2 5 7 5 6 5 6 11 17 11 17 12 18 12 18 14 19 14 19 14 20 14 20 12 21 12 21 11 21 11 21 3 4 3 4 3 4 -179.6824 -0.0016 179.9981 60.7349 -60.0248 -0.0228 179.7381 0.0283 -0.2693 -179.5581 0.0052 179.984 -179.7367 -0.023 0.0149 -179.9635 -19.9819 159.9969 159.9985 -20.0227 179.984 -0.3982 0.0036 179.6214 -179.9803 -0.4819 0.0001 179.4985 -0.0027 179.9107 -179.6335 0.2799 -0.0046 179.8862 -179.523 0.3678 -0.0019 -179.9925 -179.9153 0.094 0.0055 179.9962 -179.8854 0.1053 -150.8386 29.8782 -32.0929 148.624 88.0644 -91.2187 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-06 123 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6160 LenP2D= 19677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00237 0.00408 0.01150 0.01986 0.01988 0.02144 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02165 0.02250 0.03218 0.04109 0.05033 0.06317 0.07068 0.11016 0.14135 0.14820 0.15988 0.16000 0.16001 0.16012 0.16022 0.16381 0.22000 0.22008 0.22137 0.23531 0.24451 0.24927 0.24999 0.25026 0.25202 0.25603 0.27283 0.28302 0.30804 0.32154 0.32977 0.34328 0.34460 0.35127 0.35159 0.35258 0.35272 0.35384 0.35430 0.41337 0.42236 0.42669 0.46421 0.46474 0.46484 0.47246 0.49163 0.51209 0.53226 0.56012 0.64842 0.93262 RFO step: Lambda=-2.91305072D-07. 1 2 3 0.00253100 0.00000264 0.00000000 0.00000152 0.00000011 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 R25 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 3.38534 3.57381 3.40373 3.47310 2.64217 1.88197 2.35675 2.66902 2.50178 2.55930 2.79122 2.68383 2.68583 2.66618 2.06772 2.66213 2.06823 2.67277 2.07021 2.67668 2.07015 2.07058 2.86215 2.08108 2.08107 1.69702 1.55200 1.91343 1.93752 1.88685 2.09381 2.10119 2.08819 2.08101 2.09992 2.10226 2.09567 2.07529 2.11223 2.09421 2.07607 2.11290 2.09766 2.09038 2.09514 2.09959 2.08974 2.09385 2.11609 2.19970 1.96739 2.09105 2.09637 2.09577 1.89845 1.90400 1.90349 1.93784 1.93833 1.88123 2.15105 1.90952 2.22262 -3.14140 0.00001 -3.14141 1.02562 -1.02497 0.00010 3.14128 -0.00016 0.00066 -3.14105 -0.00008 3.14144 -3.14126 0.00016 -0.00004 -3.14156 0.00237 -3.13930 -3.13928 0.00224 -3.14138 0.00060 0.00027 -3.14093 3.14153 -0.00009 -0.00012 3.14144 -0.00017 3.14151 3.14103 -0.00048 -0.00013 -3.14157 3.14149 0.00005 -0.00008 3.14156 3.14143 -0.00011 0.00023 -3.14141 -3.14151 0.00003 3.14028 -0.00144 -1.04761 2.09386 1.04531 -2.09641 -0.00019 -0.00008 0.00005 -0.00007 -0.00011 -0.00004 -0.00010 0.00005 -0.00008 -0.00011 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 0.00000 -0.00001 0.00010 0.00003 0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00011 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00051 0.00003 0.00033 0.00006 -0.00003 -0.00007 -0.00013 -0.00007 -0.00027 -0.00016 -0.00006 -0.00008 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00011 0.00003 0.00004 -0.00007 0.00003 -0.00001 -0.00003 0.00007 -0.00015 0.00009 0.00003 0.00016 -0.00020 0.00004 0.00022 -0.00026 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00032 0.00026 0.00006 -0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00012 0.00005 -0.00007 0.00022 0.00006 -0.00004 -0.00002 0.00046 0.00061 -0.00041 -0.00043 -0.00060 0.00009 0.00005 -0.00008 -0.00007 0.00046 0.00003 -0.00004 -0.00010 0.00005 -0.00010 -0.00002 -0.00155 -0.00162 -0.00159 -0.00166 -0.00005 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00004 0.00003 0.00002 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00170 0.00226 0.00166 0.00222 0.00192 0.00247 -0.00023 -0.00029 -0.00003 -0.00018 -0.00016 -0.00001 -0.00001 0.00015 0.00007 -0.00007 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00025 0.00004 0.00000 0.00048 0.00016 0.00032 0.00003 -0.00009 0.00006 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00010 -0.00013 0.00005 0.00011 -0.00016 0.00002 -0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00020 0.00031 -0.00011 -0.00005 0.00002 0.00003 0.00017 -0.00005 0.00032 -0.00014 -0.00011 -0.00019 0.00006 0.00000 -0.00005 -0.00014 -0.00032 0.00217 0.00226 0.00234 -0.00010 -0.00003 0.00013 -0.00015 -0.00054 0.00003 0.00024 0.00006 -0.00011 0.00007 -0.00014 -0.00107 -0.00086 -0.00102 -0.00081 0.00012 0.00008 0.00007 0.00004 -0.00011 -0.00007 -0.00006 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00163 -0.00205 -0.00167 -0.00209 -0.00207 -0.00249 -0.00075 -0.00025 0.00030 -0.00012 -0.00019 -0.00008 -0.00014 0.00008 -0.00019 -0.00023 -0.00003 -0.00011 -0.00010 0.00006 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00025 0.00000 -0.00003 0.00044 0.00005 0.00035 0.00008 -0.00016 0.00009 -0.00002 -0.00007 0.00008 -0.00017 0.00010 0.00006 0.00026 -0.00032 0.00009 0.00033 -0.00042 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00052 0.00056 -0.00005 -0.00007 0.00004 0.00003 0.00014 -0.00009 0.00020 -0.00009 -0.00018 0.00003 0.00012 -0.00004 -0.00008 0.00031 0.00029 0.00175 0.00183 0.00174 -0.00001 0.00002 0.00005 -0.00022 -0.00008 0.00007 0.00020 -0.00004 -0.00007 -0.00003 -0.00017 -0.00262 -0.00248 -0.00261 -0.00247 0.00007 0.00002 0.00006 0.00002 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 0.00001 0.00001 0.00006 0.00005 0.00006 0.00003 0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00007 0.00021 -0.00001 0.00013 -0.00016 -0.00002 3.38460 3.57356 3.40403 3.47299 2.64198 1.88188 2.35661 2.66911 2.50159 2.55908 2.79118 2.68372 2.68573 2.66624 2.06771 2.66220 2.06823 2.67277 2.07020 2.67669 2.07014 2.07058 2.86240 2.08108 2.08104 1.69745 1.55205 1.91378 1.93760 1.88670 2.09390 2.10117 2.08812 2.08108 2.09975 2.10236 2.09573 2.07555 2.11190 2.09430 2.07641 2.11248 2.09767 2.09033 2.09518 2.09957 2.08973 2.09388 2.11557 2.20026 1.96735 2.09098 2.09641 2.09579 1.89859 1.90390 1.90369 1.93775 1.93815 1.88126 2.15117 1.90948 2.22254 -3.14109 0.00029 -3.13966 1.02745 -1.02323 0.00009 3.14130 -0.00011 0.00045 -3.14113 -0.00002 -3.14155 -3.14130 0.00009 -0.00007 3.14146 -0.00025 3.14141 3.14129 -0.00023 -3.14131 0.00063 0.00033 -3.14092 3.14145 -0.00015 -0.00019 3.14139 -0.00020 3.14152 3.14104 -0.00042 -0.00007 -3.14152 3.14153 0.00009 -0.00007 -3.14158 3.14139 -0.00012 0.00021 -3.14147 -3.14154 -0.00003 3.14035 -0.00123 -1.04762 2.09399 1.04515 -2.09643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000037 0.009935 0.002531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.260139e-07 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 R25 1 1 2 2 3 3 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 14 15 15 15 13 15 6 13 16 24 16 8 13 8 8 9 10 11 17 12 18 14 19 14 20 21 16 22 23 1.7914 1.8912 1.8012 1.8379 1.3982 0.9959 1.2471 1.4124 1.3239 1.3543 1.477 1.4202 1.4213 1.4109 1.0942 1.4087 1.0945 1.4144 1.0955 1.4164 1.0955 1.0957 1.5146 1.1013 1.1013 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 13 6 16 8 2 8 8 9 5 5 6 7 7 11 7 7 12 9 9 14 10 10 14 1 1 2 11 11 12 1 1 1 16 16 22 3 3 4 1 2 3 5 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 15 15 15 15 15 15 16 16 16 15 13 24 13 8 9 10 10 6 7 7 11 17 17 12 18 18 14 19 19 14 20 20 2 5 5 12 21 21 16 22 23 22 23 23 4 15 15 97.2318 88.9233 109.6317 111.0118 108.1087 119.9663 120.3892 119.6445 119.2328 120.3167 120.4505 120.0729 118.9054 121.0216 119.9894 118.9502 121.0604 120.1871 119.7702 120.0427 120.2978 119.7333 119.9689 121.2432 126.0334 112.7234 119.8083 120.1131 120.0786 108.773 109.0911 109.062 111.03 111.0583 107.7864 123.246 109.4074 127.3467 -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|-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 = -0.0001|-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 = -0.0001|-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 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 15 15 13 13 13 13 6 6 24 24 13 13 8 8 2 2 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 1 1 22 22 23 1 1 1 1 1 2 2 2 3 3 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 13 13 15 15 15 6 13 13 16 16 8 8 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 2 5 16 22 23 8 1 5 4 15 6 7 1 2 5 7 5 6 5 6 11 17 11 17 12 18 12 18 14 19 14 19 14 20 14 20 12 21 12 21 11 21 11 21 3 4 3 4 3 -179.989 0.0005 -179.9897 58.7637 -58.7263 0.0058 179.9819 -0.0089 0.0381 -179.9689 -0.0048 -180.0089 -179.9811 0.0092 -0.0021 180.002 0.1358 180.1316 180.1324 0.1283 -179.9879 0.0345 0.0155 -179.9622 179.9963 -0.0052 -0.007 179.9914 -0.0096 179.9951 179.9675 -0.0277 -0.0073 -179.9988 179.9943 0.0029 -0.0047 -180.0017 179.9906 -0.0065 0.0132 -179.9898 -179.9954 0.0016 179.925 -0.0823 -60.0234 119.9693 59.8919 -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 0 0 244.24919999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22734 0.97792 1.00691 1.09210 0.82204 1.79274 1.79302 1.81070 0.21115 0.21119 0.20850 0.63604 0.63935 0.86264 0.35083 0.37073 0.86692 0.74111 1.22723 0.97880 1.00600 1.11762 0.80027 1.78946 1.79968 1.80704 0.21157 0.20929 0.20863 0.59689 0.73399 0.82116 0.18939 0.41733 0.79010 1.13229 0.85945 0.95282 0.86489 1.11564 1.11602 1.24543 0.31091 0.31680 0.47826 1.13251 0.85918 0.97771 0.84170 1.18929 1.17513 1.02722 0.30015 0.35518 0.34611 1.15974 0.83024 0.88487 0.75138 0.92452 1.11354 0.90553 -0.09282 0.21911 0.29177 1.16002 0.82992 0.89839 0.93228 0.96599 0.96883 0.93182 0.25391 0.16571 0.34392 1.17426 0.81382 0.76059 0.39350 0.91845 0.92474 0.81069 -0.13423 -0.16528 0.16778 1.17437 0.81380 0.78852 0.30817 0.90878 0.87463 0.80813 -0.02801 0.03875 0.22622 1.17435 0.81398 0.75463 0.54053 0.94922 0.91569 0.76643 0.15475 0.07204 0.22608 1.17435 0.81398 0.75467 0.54136 0.91337 0.95389 0.76463 0.04108 0.17526 0.21419 1.17437 0.81410 0.75513 0.50972 0.91605 0.94049 0.77076 -0.03918 0.16589 0.23051 1.17438 0.81411 0.75577 0.51060 0.93803 0.91887 0.76977 0.13768 -0.02024 0.23462 1.17430 0.81392 0.77277 0.68076 0.92431 0.89517 0.83199 0.09140 0.17899 0.29270 1.17439 0.81412 0.75860 0.50726 0.93174 0.92699 0.76178 0.09874 0.04715 0.21447 1.17417 0.81418 0.72408 0.78734 0.90271 0.82399 0.99342 0.10663 0.09455 0.30068 1.17456 0.81399 0.80755 0.18533 0.92206 0.79783 0.74976 0.11480 0.07927 0.13394 0.51684 0.22293 0.51584 0.21630 0.52044 0.24539 0.52021 0.24428 0.52035 0.24392 0.50382 0.18450 0.50237 0.17795 0.47441 0.13239 0.4068 -3.2610 -0.4041 3.3110 -97.6350 -101.3391 -108.7170 -8.5933 -6.8150 1.1171 4.9287 1.2246 -6.1533 -8.5933 -6.8150 1.1171 -102.2498 -98.5301 6.7135 -2.6126 -124.6867 -16.4854 -12.8661 -24.5036 1.6930 -7.3286 -5528.9063 -1700.9116 -168.9381 -557.9224 -265.0190 -65.2735 20.1462 20.3838 7.2395 -1080.4336 -1092.4165 -327.9477 23.4064 7.3151 -46.4753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.24919999999986 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162679 0.000000 4.045297 6.933358 0.000000 2.988583 6.149504 2.328559 0.000000 2.784289 2.647693 5.130383 5.239839 0.000000 4.309988 1.801176 7.456891 7.202429 2.386908 0.000000 5.280798 4.000248 7.134733 7.656211 2.506514 2.458342 0.000000 3.996937 2.568044 6.509511 6.628414 1.412387 1.354325 1.477048 0.000000 5.576758 5.050782 6.553354 7.495258 2.899401 3.742032 1.420221 2.508843 0.000000 6.505330 4.663083 8.556006 9.019783 3.800182 2.882990 1.421280 2.515086 2.456392 0.000000 6.967694 6.370474 7.559459 8.732627 4.310282 4.910431 2.452712 3.802754 1.410883 2.830241 0.000000 7.726697 6.066173 9.342765 10.066051 4.957181 4.291379 2.450746 3.804370 2.827924 1.408741 2.449179 0.000000 1.791447 1.837887 5.140931 4.655893 1.323887 2.549050 3.638079 2.255751 4.211870 4.769505 5.621344 6.046941 0.000000 7.931027 6.803210 8.907402 9.943852 5.166792 5.134396 2.833747 4.310787 2.449045 2.450340 1.414370 1.416436 6.407660 0.000000 1.891178 4.558735 2.378275 2.478120 2.921551 5.144596 5.224708 4.333798 5.018437 6.615103 6.275502 7.607506 2.763841 7.467414 0.000000 2.777433 5.832499 1.398177 1.247139 4.433110 6.605816 6.721151 5.845449 6.415541 8.119949 7.597835 9.077281 4.134401 8.853462 1.514586 0.000000 4.915370 5.023724 5.480269 6.546980 2.518844 4.054869 2.171766 2.706078 1.094189 3.441430 2.186102 3.921987 3.821111 3.446901 4.090534 5.421811 0.000000 6.630352 4.312272 9.134040 9.343174 4.122656 2.530249 2.173427 2.716738 3.441820 1.094458 3.924583 2.184801 4.841663 3.448646 7.036520 8.550793 4.334503 0.000000 7.433528 7.223110 7.431417 8.864637 4.947591 5.876030 3.444198 4.680734 2.173847 3.925749 1.095508 3.442888 6.270873 2.179916 6.479577 7.671203 2.518765 5.020081 0.000000 8.665135 6.743533 10.428972 11.095788 5.927685 4.942460 3.442519 4.684292 3.923400 2.171498 3.442029 1.095476 6.939788 2.180957 8.650913 10.132757 5.017455 2.516771 4.348567 0.000000 8.986125 7.892802 9.729154 10.897933 6.236741 6.206566 3.929452 5.406492 3.441692 3.442023 2.180836 2.182325 7.491580 1.095705 8.431030 9.774525 4.354496 4.355007 2.512557 2.512813 0.000000 2.480262 4.690750 2.660585 3.188592 2.771471 5.037501 4.848054 4.111086 4.536625 6.239058 5.740252 7.156569 2.908301 6.949704 1.101261 2.168839 3.597974 6.731908 5.910622 8.208800 7.886638 0.000000 2.479857 4.690073 2.659997 3.189626 2.770591 5.036868 4.847506 4.110399 4.535015 6.239378 5.739085 7.156884 2.907503 6.949439 1.101257 2.169190 3.594641 6.732695 5.908904 8.209518 7.886470 1.779458 0.000000 4.747080 7.760927 0.995894 2.418774 6.088363 8.387057 8.129409 7.478617 7.541145 9.550635 8.521590 10.335954 6.007723 9.880607 3.255817 1.970366 6.463618 10.118681 8.349578 11.423054 10.683733 3.578674 3.578122 0.000000 0.6903184 0.2091377 0.1606728 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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6132 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1440.55120060965 -1440.35299494022 0.198205669424 -1440.81163545136 -0.458640511132 -1440.77628107294 0.035354378416 -1440.88808776518 -0.111806692239 -1440.91423450148 -0.026146736305 -1440.91688916095 -0.002654659464 -1440.91703948157 -0.000150320620 -1440.91706443581 -0.000024954243 -1440.91706706101 -0.000002625197 -1440.91711735332 -0.000050292315 -1440.91711674123 0.000000612090 -1440.91711760002 -0.000000858785 -1440.91711760503 -0.000000005017 -1440.91711766194 -0.000000056910 -1440.91711766423 -0.000000002287 -1440.91711766450 -0.000000000268 -1440.91711766451 -0.000000000010 -1440.91711766451 0.000000000002 -1440.91711766 19 1.437260655252e+03 -5.827161686309e+03 1.733951658263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60030514e-01 -1.28298322e+00 -1.58972181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030255616 0.030583847 0.001349916 0.038621642 0.084333524 -0.005968203 -0.013137276 -0.023476297 -0.012737636 0.032492841 0.022748161 0.014617678 -0.007359808 -0.013915334 -0.000344013 -0.036445446 -0.007918563 0.000685971 -0.002395086 0.000971139 0.000421111 -0.013725595 -0.020672275 0.001836250 0.005616919 -0.016926484 -0.003839049 -0.016313428 0.009087422 0.004835641 0.001624990 -0.008683578 -0.002309106 -0.007563201 0.004680563 0.002215209 0.022451945 -0.030390371 0.001613892 -0.011121942 -0.009394081 0.000463867 -0.009267914 -0.021712481 -0.009104185 -0.015771402 0.007995790 0.000053643 0.006293946 0.003006627 -0.000069043 0.005100311 0.005631480 -0.000326745 0.000981774 -0.006150540 -0.001554388 -0.005459626 0.002523001 0.001788773 -0.005331146 -0.004235534 0.000381389 -0.005189406 -0.004719364 0.000505897 -0.005837019 -0.001887388 0.003416963 0.011478310 -0.001479264 0.002066169 0.084333524 0.016401382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1440.94528355885 -1440.94540612147 -0.000122562624 -1440.94540234851 0.000003772967 -1440.94540708428 -0.000004735775 -1440.94541576431 -0.000008680025 -1440.94541556803 0.000000196274 -1440.94541567601 -0.000000107977 -1440.94541595140 -0.000000275388 -1440.94541602498 -0.000000073584 -1440.94541602578 -0.000000000803 -1440.94541602591 -0.000000000127 -1440.94541602593 -0.000000000016 -1440.94541602592 0.000000000005 -1440.94541603 13 1.435861414653e+03 -5.771455269253e+03 1.707035874962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74110 1.22725 0.97905 1.00633 1.09904 0.85568 1.79110 1.79193 1.81080 0.21155 0.21165 0.20874 0.61172 0.61981 0.86020 0.35260 0.39725 0.88697 0.74118 1.22714 0.98016 1.00561 1.12208 0.83412 1.78752 1.79666 1.80773 0.21237 0.21045 0.20925 0.56243 0.68454 0.81921 0.25894 0.46560 0.84771 1.13237 0.85937 0.95534 0.88899 1.12534 1.05289 1.26542 0.33916 0.27839 0.51155 1.13257 0.85912 0.98127 0.85353 1.14214 1.21629 1.00915 0.26942 0.37831 0.37079 1.15974 0.83029 0.88158 0.75476 0.91721 1.11068 0.90462 -0.09037 0.22684 0.30493 1.16021 0.82980 0.90755 0.94722 0.92120 0.94439 0.91077 0.30346 0.16398 0.34461 1.17435 0.81388 0.75622 0.45351 0.90423 0.91033 0.79468 -0.15660 -0.17613 0.21876 1.17448 0.81387 0.78900 0.33021 0.88083 0.86541 0.79507 -0.02692 0.01990 0.22066 1.17440 0.81401 0.75448 0.55995 0.95431 0.90864 0.74408 0.15521 0.06327 0.23385 1.17439 0.81403 0.75444 0.55922 0.90764 0.95894 0.74199 0.02869 0.17043 0.22308 1.17441 0.81413 0.75468 0.52474 0.91202 0.93986 0.75405 -0.04993 0.15594 0.24637 1.17441 0.81414 0.75538 0.52609 0.93998 0.91379 0.75166 0.13590 -0.03306 0.24555 1.17454 0.81395 0.76642 0.71881 0.89392 0.85075 0.79441 0.09585 0.17469 0.28835 1.17444 0.81416 0.75839 0.52559 0.92940 0.92294 0.74336 0.08044 0.04013 0.24073 1.17426 0.81417 0.72209 0.80332 0.89927 0.78953 0.98524 0.10729 0.11048 0.28542 1.17467 0.81397 0.80830 0.22347 0.91587 0.79295 0.71679 0.10806 0.05691 0.16113 0.51309 0.22652 0.51154 0.21710 0.51566 0.25467 0.51551 0.25332 0.51553 0.25289 0.49870 0.18081 0.49870 0.18081 0.46981 0.13958 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 23 24 S S O O N N C C C C C C C C C C H H H H H H H H 0.337224 0.427306 -0.408836 -0.212585 -0.000271 -0.433191 0.306779 0.137470 -0.362191 -0.332850 -0.226277 -0.223841 -0.571688 -0.229572 -0.691075 0.227865 0.260384 0.271356 0.229668 0.231164 0.231580 0.320488 0.320489 0.390605 0.00000 2.63218428e-02 -1.38115810e+00 -8.16370827e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0669 -3.5106 -0.2075 3.5173 -99.4315 -101.1839 -109.6684 -7.8583 -0.6436 0.5595 3.9964 2.2440 -6.2405 -7.8583 -0.6436 0.5595 -153.3129 -115.0058 -13.5969 -0.8535 -126.4002 -7.2774 -7.9238 -29.6525 -5.9846 2.2789 -5847.3012 -1888.4006 -135.5894 -565.1897 17.4323 -105.2903 -47.8318 54.7585 -56.0338 -1094.7540 -1093.8701 -366.7341 5.7742 16.0115 -59.7475 0 -1440.945416 4.588E-9 6.14E-5 2.9712478,1.668384,-4.6396318,-5.8424344,-0.4784939,0.4159378 C01 [X(C10H8N2O2S2)] 0.0263218 -1.3811581 -0.0816371 @ -0.000217201 -0.000032246 -0.000016146 0.000090527 -0.000052761 -0.000023229 0.000048653 0.000124672 0.000008660 -0.000090268 -0.000036861 -0.000002713 0.000052668 0.000065090 -0.000001031 -0.000053937 -0.000111429 -0.000005096 0.000004515 -0.000043288 -0.000005173 -0.000073874 0.000154827 0.000004922 0.000015365 0.000101565 0.000003659 0.000122150 -0.000003869 0.000003668 -0.000009367 -0.000030496 -0.000003234 -0.000043972 0.000010115 0.000003796 0.000134500 -0.000092713 0.000017142 -0.000005492 -0.000016897 -0.000000196 -0.000051113 0.000163736 0.000022285 0.000154444 -0.000115672 0.000009562 -0.000013059 -0.000035372 -0.000005685 -0.000048623 -0.000007906 0.000000887 0.000007326 0.000002269 0.000004577 0.000003879 -0.000000571 -0.000004501 -0.000000649 -0.000002383 0.000002339 0.000002112 -0.000003867 -0.000002825 0.000015601 -0.000023148 -0.000009840 -0.000044184 -0.000012799 -0.000001827 244.24919999999986 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000036296 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.24919999999986 0 1 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25230.inp" -scrdir="/scratch/" chk=000036296-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 000036296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000200 0.000060 0.009621 0.002725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.771752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.6125872902 192 440 192 65 65 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 24 24 24 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 0 0 244.24919999999986 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162679 0.000000 4.045297 6.933358 0.000000 2.988583 6.149505 2.328559 0.000000 2.784289 2.647692 5.130383 5.239839 0.000000 4.309988 1.801175 7.456891 7.202430 2.386908 0.000000 5.280798 4.000247 7.134733 7.656211 2.506514 2.458342 0.000000 3.996938 2.568043 6.509511 6.628415 1.412387 1.354325 1.477048 0.000000 5.576758 5.050781 6.553355 7.495258 2.899402 3.742032 1.420220 2.508843 0.000000 6.505331 4.663082 8.556007 9.019783 3.800183 2.882990 1.421280 2.515086 2.456392 0.000000 6.967695 6.370473 7.559459 8.732628 4.310282 4.910431 2.452713 3.802754 1.410883 2.830241 0.000000 7.726696 6.066172 9.342765 10.066051 4.957181 4.291378 2.450746 3.804370 2.827924 1.408740 2.449179 0.000000 1.791447 1.837887 5.140931 4.655894 1.323886 2.549049 3.638079 2.255751 4.211870 4.769505 5.621344 6.046941 0.000000 7.931028 6.803210 8.907402 9.943852 5.166793 5.134397 2.833748 4.310787 2.449045 2.450341 1.414370 1.416436 6.407660 0.000000 1.891179 4.558735 2.378275 2.478120 2.921551 5.144596 5.224708 4.333798 5.018438 6.615104 6.275503 7.607505 2.763841 7.467414 0.000000 2.777432 5.832499 1.398177 1.247139 4.433110 6.605815 6.721151 5.845449 6.415541 8.119949 7.597835 9.077281 4.134401 8.853462 1.514586 0.000000 4.915371 5.023724 5.480269 6.546981 2.518844 4.054869 2.171765 2.706077 1.094189 3.441430 2.186102 3.921986 3.821111 3.446900 4.090534 5.421811 0.000000 6.630352 4.312271 9.134040 9.343174 4.122656 2.530249 2.173427 2.716738 3.441820 1.094458 3.924583 2.184801 4.841663 3.448646 7.036519 8.550792 4.334502 0.000000 7.433529 7.223110 7.431417 8.864637 4.947592 5.876030 3.444198 4.680734 2.173847 3.925749 1.095508 3.442888 6.270873 2.179916 6.479577 7.671203 2.518764 5.020081 0.000000 8.665135 6.743532 10.428972 11.095788 5.927685 4.942460 3.442519 4.684292 3.923400 2.171497 3.442029 1.095477 6.939788 2.180957 8.650913 10.132757 5.017454 2.516771 4.348567 0.000000 8.986125 7.892801 9.729154 10.897933 6.236741 6.206566 3.929452 5.406492 3.441692 3.442023 2.180835 2.182325 7.491580 1.095705 8.431030 9.774524 4.354495 4.355006 2.512557 2.512812 0.000000 2.480262 4.690749 2.660586 3.188593 2.771470 5.037500 4.848054 4.111085 4.536625 6.239058 5.740252 7.156568 2.908301 6.949703 1.101261 2.168840 3.597974 6.731907 5.910622 8.208800 7.886637 0.000000 2.479857 4.690073 2.659997 3.189626 2.770591 5.036868 4.847506 4.110400 4.535015 6.239379 5.739085 7.156884 2.907503 6.949440 1.101258 2.169190 3.594642 6.732695 5.908904 8.209518 7.886470 1.779459 0.000000 4.747080 7.760927 0.995894 2.418774 6.088363 8.387057 8.129409 7.478617 7.541145 9.550635 8.521590 10.335954 6.007722 9.880607 3.255817 1.970366 6.463619 10.118681 8.349578 11.423055 10.683733 3.578675 3.578122 0.000000 C10H8N2O2S2 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 0 0 244.24919999999986 AuxInfo=1/0/N:14,11,12,9,10,15,7,16,8,13,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:24SSOO1N2N2C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2;;s5s6s7;s7;s7;s9;s10;s1s2s5;s11s12;s1;s3s4s15;s9;s10;s11;s12;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6903184 0.2091377 0.1606728 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= 7260 NPrTT= 36404 LenC2= 6132 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1440.59560836356 -1439.86867986535 0.726928498208 -1440.78147606198 -0.912796196628 -1440.87974302013 -0.098266958155 -1440.93216496747 -0.052421947338 -1440.93997136072 -0.007806393256 -1440.94499522137 -0.005023860642 -1440.94532189056 -0.000326669192 -1440.94535539885 -0.000033508288 -1440.94536333803 -0.000007939188 -1440.94536421280 -0.000000874770 -1440.94541459064 -0.000050377835 -1440.94541440869 0.000000181954 -1440.94541472776 -0.000000319077 -1440.94541486333 -0.000000135569 -1440.94541491734 -0.000000054009 -1440.94541492080 -0.000000003461 -1440.94541492105 -0.000000000245 -1440.94541492109 -0.000000000040 -1440.94541492110 -0.000000000015 -1440.94541492 20 1.435861436104e+03 -5.771455327384e+03 1.707035889069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254507. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 5.21D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 2.65D+02 4.21D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.97D+00 1.71D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 4.48D-03 1.02D-02. 66 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 1.69D-06 1.24D-04. 18 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 9.02D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 1.41D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.368 -16.522 192.709 0.054 0.047 63.619 444.840 -39.778 452.177 0.134 0.139 96.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118S Fri May 5 03:34:09 2017 -88.15306 -88.13804 -18.83655 -18.79557 -14.04007 -14.03261 -10.07023 -10.01023 -9.99028 -9.97112 -9.93223 -9.91689 -9.91555 -9.91518 -9.91459 -9.91342 -7.75286 -7.73870 -5.77577 -5.77070 -5.76341 -5.76226 -5.75662 -5.74778 -1.04448 -0.96607 -0.94109 -0.82486 -0.78891 -0.77369 -0.73393 -0.69167 -0.68379 -0.66738 -0.58957 -0.58085 -0.55663 -0.53453 -0.50504 -0.48302 -0.47198 -0.45743 -0.43628 -0.43042 -0.42070 -0.40694 -0.40399 -0.39400 -0.38087 -0.38068 -0.36411 -0.35974 -0.33904 -0.33431 -0.31684 -0.30869 -0.30271 -0.29983 -0.28281 -0.27640 -0.26274 -0.24396 -0.23838 -0.23466 -0.21513 -0.09797 -0.07728 -0.06406 -0.05965 -0.04350 -0.04112 -0.02366 0.01249 0.02742 0.06462 0.08611 0.09710 0.10572 0.12546 0.12639 0.13292 0.13893 0.15900 0.16206 0.16694 0.19484 0.20459 0.20616 0.21782 0.22458 0.24491 0.24633 0.25262 0.26116 0.26573 0.27561 0.28287 0.28728 0.30221 0.32606 0.32976 0.33355 0.33744 0.34826 0.35563 0.35915 0.37525 0.38008 0.38014 0.38790 0.39808 0.40287 0.41324 0.42774 0.43178 0.44201 0.44782 0.46252 0.48011 0.48659 0.49102 0.49678 0.52168 0.52292 0.56495 0.56917 0.57149 0.58093 0.58472 0.59529 0.60625 0.61721 0.62106 0.63002 0.63900 0.66053 0.66972 0.69337 0.70285 0.72261 0.76743 0.76873 0.77709 0.78848 0.82058 0.86020 0.87719 0.89562 0.91029 0.95100 0.97054 0.98817 1.01109 1.01674 1.02846 1.05767 1.06325 1.12245 1.15815 1.18627 1.21913 1.27041 1.30348 1.34042 1.47453 1.48036 1.53704 1.63135 5.04887 5.07435 5.08427 5.10518 5.13397 5.21848 7.32486 7.42503 22.28702 22.36027 22.44026 22.49458 22.54947 22.56210 22.59482 22.67422 22.67737 22.76885 31.45738 31.54126 41.42277 41.48787 191.56370 191.68523 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 23 24 S S O O N N C C C C C C C C C C H H H H H H H H 0.337228 0.427282 -0.408841 -0.212583 -0.000250 -0.433199 0.306810 0.137472 -0.362191 -0.332884 -0.226295 -0.223826 -0.571672 -0.229577 -0.691100 0.227872 0.260374 0.271362 0.229679 0.231158 0.231585 0.320494 0.320498 0.390603 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 15 16 S S O O N N C C C C C C C C C C 0.337228 0.427282 -0.018237 -0.212583 -0.000250 -0.433199 0.306810 0.137472 -0.101817 -0.061522 0.003385 0.007332 -0.571672 0.002007 -0.050108 0.227872 0.00000 -6.50102929e-03 -1.38378590e+00 -5.78002311e-04 2.47368382e+02 -1.65220058e+01 1.92709112e+02 5.40842637e-02 4.67075474e-02 6.36190188e+01 -4.5471 -0.0023 -0.0014 -0.0009 3.3972 5.5498 26.5886 29.7788 47.3610 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 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 26.5772 29.7780 47.3540 48.9598 77.1426 92.6669 124.3384 172.5739 205.0409 236.7812 258.5442 297.8317 361.3744 393.3153 404.2890 468.1916 492.3825 501.1558 535.0639 560.9812 605.2647 613.3751 619.2479 632.7883 692.0842 700.0631 701.9267 743.3333 786.6964 851.8274 863.3905 873.1202 902.2055 936.9871 947.6431 989.6381 993.6964 1006.0827 1020.6856 1052.0023 1071.9028 1085.5800 1141.8996 1173.5126 1184.5560 1231.7757 1264.9942 1320.4543 1329.5045 1381.7590 1396.0015 1412.5723 1423.5541 1444.6121 1495.5043 1587.6641 1614.2763 1670.7906 3052.5773 3120.6785 3129.2354 3140.7697 3155.0679 3165.6292 3173.2847 3518.5616 5.8117 7.8915 7.0284 5.4146 3.5209 5.9140 6.9845 8.6092 9.9750 11.5626 7.1510 9.6005 9.2611 10.7806 2.8431 4.1012 11.5647 1.7950 8.4248 5.3229 10.4825 7.5968 8.7700 1.3550 6.4890 8.5487 1.6892 7.0919 2.0079 10.1693 1.2456 5.0236 1.7750 11.2717 1.4223 6.2541 1.3811 1.3268 2.6980 2.1967 2.2798 2.1237 1.1311 1.0552 1.1142 1.3344 4.8017 1.4478 2.2166 7.4645 4.2832 1.1516 6.1561 2.6220 2.9790 6.3144 6.0840 9.0076 1.0583 1.1046 1.0852 1.0891 1.0936 1.0957 1.1003 1.0642 0.0024 0.0041 0.0093 0.0076 0.0123 0.0299 0.0636 0.1511 0.2471 0.3819 0.2816 0.5017 0.7126 0.9826 0.2738 0.5297 1.6519 0.2656 1.4211 0.9870 2.2626 1.6840 1.9814 0.3197 1.8312 2.4684 0.4904 2.3088 0.7321 4.3475 0.5471 2.2564 0.8513 5.8305 0.7526 3.6089 0.8035 0.7912 1.6561 1.4324 1.5433 1.4746 0.8690 0.8562 0.9211 1.1929 4.5272 1.4874 2.3084 8.3968 4.9180 1.3539 7.3503 3.2239 3.9255 9.3778 9.3411 14.8150 5.8102 6.3380 6.2610 6.3296 6.4140 6.4692 6.5280 7.7625 0.4365 0.9392 0.6372 0.8188 0.7978 3.6457 3.6859 1.4384 0.0886 0.1675 2.2814 0.4150 3.9897 9.5563 0.0169 0.6220 8.4696 29.8637 10.0920 58.4895 2.9154 5.7620 9.2353 142.9325 10.0689 1.2637 70.8053 26.0844 39.7841 9.9219 0.0005 11.1083 9.4790 105.4537 5.3823 0.1588 0.0007 0.4936 19.1742 301.9478 13.8600 5.0943 0.0501 0.0317 15.0374 0.8987 66.3442 24.6512 56.6543 41.9686 54.1395 20.8454 224.4635 36.1205 0.7703 1.3192 0.8433 198.3325 8.7313 0.0240 0.0433 12.4674 22.1611 12.9131 16.5728 37.2807 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.36 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.35 0.00 0.00 0.34 0.00 0.00 -0.38 0.00 0.00 0.33 0.00 0.00 -0.04 0.04 0.04 -0.05 -0.05 -0.04 -0.05 0.00 0.00 0.39 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.52 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 0.28 0.00 0.00 -0.20 0.00 0.00 0.36 0.00 0.00 0.12 0.15 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0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.29 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 0.17 0.22 -0.23 -0.52 -0.22 0.23 -0.52 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.24 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.15 0.00 0.00 0.45 -0.13 0.09 0.31 0.13 -0.09 0.31 0.00 0.00 -0.12 -0.08 0.19 0.00 0.09 -0.04 0.00 0.21 0.02 0.00 -0.13 -0.13 0.00 -0.13 -0.06 0.00 0.01 -0.17 0.00 -0.07 -0.14 0.00 -0.09 -0.16 0.00 0.08 -0.16 0.00 -0.12 -0.01 0.00 0.19 -0.03 0.00 -0.02 0.13 0.00 -0.05 0.03 0.00 0.13 0.11 0.00 -0.08 0.19 0.00 -0.02 0.04 0.00 0.12 -0.28 0.00 -0.25 0.01 0.00 0.31 -0.05 0.00 -0.07 0.24 0.00 0.20 0.20 0.00 -0.05 0.22 -0.01 -0.05 0.22 0.01 0.27 -0.14 0.00 -0.02 -0.05 0.00 -0.06 -0.06 0.00 0.03 0.09 0.00 0.41 0.28 0.00 -0.12 -0.06 0.00 -0.08 -0.10 0.00 -0.13 -0.09 0.00 -0.13 -0.09 0.00 -0.05 -0.10 0.00 -0.18 0.01 0.00 0.02 -0.01 0.00 -0.11 0.10 0.00 -0.07 0.00 0.00 -0.02 0.09 0.00 0.26 -0.03 0.00 0.26 0.07 0.00 -0.02 -0.18 0.00 -0.28 0.02 0.00 0.11 -0.03 0.00 -0.14 0.18 0.00 0.03 0.15 0.00 0.29 0.01 0.00 0.29 0.01 0.00 -0.02 0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.51 0.00 0.00 -0.29 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.42 0.00 0.07 -0.03 0.00 -0.07 -0.03 0.00 0.00 0.06 -0.02 -0.11 0.00 0.35 0.22 0.00 -0.26 -0.17 0.00 0.03 -0.07 0.00 -0.07 0.16 0.00 0.15 -0.05 0.00 -0.14 -0.09 0.00 -0.04 -0.02 0.00 -0.07 -0.10 0.00 -0.19 0.02 0.00 0.01 0.00 0.00 -0.12 0.13 0.00 -0.01 0.20 0.00 -0.03 0.12 0.00 0.01 -0.21 0.00 -0.04 -0.16 0.00 -0.04 -0.17 0.00 -0.31 0.03 0.00 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