Gaussian 09 GINC-KIMIK2072 CBGUSER 000282873 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.0496699999998 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18599.inp" -scrdir="/scratch/" chk=000282873.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000282873 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 26 127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 6 5 6 17 6 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 2.1142 1.213 1.4338 1.4092 1.0235 1.5037 1.4001 1.4002 1.4049 1.4113 1.3996 1.092 1.3991 1.091 1.396 1.095 1.395 1.0864 1.3935 1.0922 1.394 1.092 1.3983 1.0904 1.3989 1.0898 1.0872 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 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 A39 A40 A41 A42 5 5 6 6 6 7 3 3 9 2 2 3 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 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 15 15 15 16 16 16 6 17 17 7 8 8 9 10 10 3 4 4 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 126.1168 115.634 118.2373 118.9261 120.3807 120.6575 122.4184 117.1493 120.432 123.5678 123.7092 112.7214 119.7029 120.2065 120.0881 119.7144 120.3953 119.8861 119.2287 120.5946 120.1767 119.2955 120.9571 119.7473 119.0858 119.8548 121.0586 119.0827 119.9078 121.0091 120.7657 119.3238 119.9105 120.5816 119.5444 119.874 119.1637 119.0846 121.7517 119.6965 120.1722 120.1313 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 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 D57 D58 D59 D60 6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 10 9 10 2 4 2 4 2 3 2 3 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 26 1.6084 -178.5911 -179.6766 0.124 0.6876 -179.7543 -177.9974 1.5607 65.3569 -114.2005 -112.4854 67.9572 -178.6039 0.827 -0.7678 178.6632 178.3593 -0.8949 0.5547 -178.6995 179.7495 -0.3183 -0.0447 179.8876 -179.7567 0.2995 0.048 -179.8958 0.355 -179.9429 -179.0766 0.6254 0.0662 -179.7384 179.3242 -0.4804 0.0088 -179.9971 -179.9237 0.0704 -0.0154 -179.9986 179.9291 -0.0541 -179.7567 0.27 0.545 -179.4284 179.545 -0.4816 -0.6526 179.3207 0.0235 -179.9988 -179.9706 0.0071 -0.02 -179.9978 179.9631 -0.0146 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 156 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6041 LenP2D= 20283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.07D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.01227 0.01398 0.01438 0.01716 0.01850 0.01983 0.02049 0.02065 0.02089 0.02103 0.02105 0.02109 0.02114 0.02123 0.02126 0.02133 0.02136 0.02154 0.02159 0.02216 0.02422 0.04424 0.13867 0.14483 0.15422 0.15872 0.15999 0.16000 0.16001 0.16002 0.16009 0.16027 0.16085 0.21820 0.21966 0.22002 0.22588 0.22848 0.23418 0.23651 0.24134 0.24774 0.25025 0.27453 0.30288 0.33355 0.34561 0.34580 0.34600 0.34706 0.34759 0.34859 0.35007 0.35165 0.35388 0.40807 0.41348 0.41721 0.42077 0.42874 0.43761 0.44411 0.45024 0.45408 0.45845 0.46034 0.46296 0.46505 0.49354 0.51871 0.80996 RFO step: Lambda=-4.69342137D-08. 1 2 0.00074533 0.00000023 0.00000065 0.00000063 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 R26 R27 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 A39 A40 A41 A42 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 D57 D58 D59 D60 4.06466 2.40040 2.69292 2.63648 1.93177 2.85213 2.67933 2.68252 2.68561 2.68744 2.66320 2.06850 2.66943 2.07284 2.66773 2.06160 2.66228 2.07549 2.67119 2.06604 2.66924 2.06662 2.67128 2.07069 2.67347 2.07022 2.06935 2.24496 2.00552 2.03143 2.04225 2.16650 2.07390 2.15091 2.04335 2.08892 2.15742 2.11406 2.01158 2.11199 2.06413 2.10703 2.10862 2.11660 2.05692 2.08039 2.08389 2.11889 2.10060 2.09284 2.08974 2.08024 2.09686 2.10608 2.08064 2.09657 2.10591 2.11727 2.07425 2.09166 2.09839 2.08645 2.09835 2.08510 2.08734 2.11070 2.08079 2.10249 2.09990 0.03104 -3.11403 3.11570 -0.02936 0.05937 -3.09910 -3.02458 0.10013 0.36413 -2.76104 -2.74168 0.41633 -3.13235 -0.00016 -0.02457 3.10763 3.12507 0.03361 0.01987 -3.07159 3.13516 -0.01281 -0.00288 3.13234 -3.13693 0.00413 0.00131 -3.14081 0.01020 -3.13360 -3.12176 0.01762 -0.00097 -3.13013 3.09217 -0.03699 0.00247 -3.14149 -3.13261 0.00661 0.00072 -3.14118 -3.14034 0.00094 3.13996 0.00934 0.00058 -3.13003 3.13870 -0.01389 -0.01540 3.11520 -0.00046 3.13993 -3.13966 0.00072 -0.00115 -3.14154 3.14075 0.00036 0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00011 0.00015 -0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00010 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00010 -0.00013 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00000 0.00012 0.00002 -0.00006 -0.00012 -0.00008 -0.00014 -0.00060 -0.00054 -0.00057 -0.00051 0.00004 -0.00006 0.00002 -0.00009 -0.00004 0.00010 -0.00001 0.00013 0.00001 0.00005 0.00011 0.00015 0.00003 -0.00001 -0.00007 -0.00011 -0.00002 -0.00002 0.00009 0.00009 0.00000 0.00010 -0.00013 -0.00003 -0.00005 -0.00007 -0.00008 -0.00010 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00014 -0.00011 -0.00006 -0.00001 -0.00004 0.00001 0.00011 0.00005 0.00009 0.00004 0.00009 0.00006 -0.00010 -0.00007 0.00002 0.00013 -0.00003 -0.00007 0.00002 -0.00001 -0.00002 -0.00002 0.00006 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00002 -0.00001 -0.00006 -0.00002 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00016 -0.00018 0.00002 0.00002 -0.00004 -0.00006 0.00010 -0.00004 -0.00004 -0.00009 0.00012 0.00003 0.00000 -0.00003 0.00002 0.00015 -0.00016 0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00041 -0.00004 0.00043 -0.00016 -0.00025 -0.00019 -0.00027 -0.00031 -0.00022 -0.00052 -0.00044 -0.00029 0.00001 -0.00009 0.00021 0.00025 -0.00014 0.00003 -0.00036 0.00027 0.00028 -0.00021 -0.00020 -0.00030 -0.00023 0.00015 0.00022 0.00006 0.00017 -0.00025 -0.00014 0.00005 -0.00011 0.00044 0.00028 0.00002 0.00007 0.00001 0.00006 0.00010 -0.00009 0.00003 -0.00016 0.00010 0.00003 -0.00001 -0.00008 -0.00015 -0.00008 0.00001 0.00008 0.00022 -0.00006 0.00018 -0.00010 -0.00029 0.00000 -0.00010 0.00019 0.00007 0.00006 -0.00015 -0.00007 0.00000 0.00020 -0.00003 -0.00008 0.00002 -0.00001 -0.00005 -0.00001 0.00008 0.00003 0.00001 0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00009 -0.00002 -0.00008 0.00000 0.00002 -0.00002 -0.00002 0.00005 0.00017 -0.00022 -0.00009 0.00017 -0.00007 -0.00007 0.00012 -0.00005 0.00001 -0.00018 0.00018 0.00006 -0.00002 -0.00004 0.00004 0.00026 -0.00029 0.00001 0.00003 -0.00004 0.00005 -0.00010 0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00041 0.00008 0.00044 -0.00022 -0.00037 -0.00027 -0.00042 -0.00091 -0.00076 -0.00109 -0.00094 -0.00025 -0.00006 -0.00007 0.00012 0.00021 -0.00004 0.00003 -0.00023 0.00028 0.00032 -0.00010 -0.00006 -0.00027 -0.00024 0.00009 0.00012 0.00003 0.00015 -0.00016 -0.00005 0.00005 -0.00001 0.00031 0.00025 -0.00002 0.00000 -0.00007 -0.00005 0.00005 -0.00012 0.00002 -0.00015 0.00014 0.00005 0.00003 -0.00007 -0.00018 -0.00009 -0.00012 -0.00003 0.00016 -0.00007 0.00014 -0.00009 -0.00018 0.00005 0.00000 0.00023 4.06473 2.40046 2.69277 2.63641 1.93177 2.85232 2.67931 2.68244 2.68563 2.68743 2.66315 2.06849 2.66951 2.07287 2.66774 2.06162 2.66223 2.07549 2.67124 2.06602 2.66915 2.06660 2.67120 2.07069 2.67349 2.07020 2.06934 2.24501 2.00569 2.03121 2.04215 2.16667 2.07383 2.15084 2.04348 2.08886 2.15742 2.11388 2.01176 2.11205 2.06410 2.10700 2.10867 2.11685 2.05663 2.08040 2.08392 2.11885 2.10065 2.09274 2.08979 2.08024 2.09692 2.10603 2.08064 2.09653 2.10594 2.11729 2.07420 2.09170 2.09838 2.08645 2.09836 2.08508 2.08740 2.11065 2.08078 2.10250 2.09990 0.03108 -3.11362 3.11578 -0.02892 0.05915 -3.09947 -3.02485 0.09972 0.36322 -2.76180 -2.74277 0.41539 -3.13260 -0.00021 -0.02464 3.10775 3.12528 0.03357 0.01990 -3.07182 3.13543 -0.01249 -0.00298 3.13229 -3.13720 0.00389 0.00140 -3.14069 0.01023 -3.13345 -3.12193 0.01757 -0.00092 -3.13013 3.09248 -0.03674 0.00245 -3.14149 -3.13268 0.00657 0.00077 -3.14130 -3.14032 0.00079 3.14010 0.00939 0.00061 -3.13010 3.13851 -0.01398 -0.01553 3.11517 -0.00030 3.13986 -3.13952 0.00063 -0.00133 -3.14148 3.14075 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.002850 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.025490e-08 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 R26 R27 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 6 5 6 17 6 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 2.1509 1.2702 1.425 1.3952 1.0222 1.5093 1.4178 1.4195 1.4212 1.4221 1.4093 1.0946 1.4126 1.0969 1.4117 1.091 1.4088 1.0983 1.4135 1.0933 1.4125 1.0936 1.4136 1.0958 1.4147 1.0955 1.0951 -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|-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 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 A39 A40 A41 A42 5 5 6 6 6 7 3 3 9 2 2 3 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 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 15 15 15 16 16 16 6 17 17 7 8 8 9 10 10 3 4 4 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 128.6267 114.9076 116.3923 117.0121 124.1314 118.8256 123.238 117.0755 119.6862 123.6109 121.1268 115.2552 121.0078 118.2657 120.7242 120.8152 121.2721 117.8529 119.1978 119.3979 121.4033 120.3557 119.911 119.7333 119.1891 120.1413 120.6695 119.2117 120.1248 120.6596 121.3107 118.8457 119.8435 120.2289 119.5446 120.2266 119.4672 119.5958 120.934 119.2207 120.4639 120.3154 -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 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 D57 D58 D59 6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 9 10 2 4 2 4 2 3 2 3 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 1.7782 -178.4208 178.5165 -1.6824 3.4016 -177.5654 -173.2958 5.7371 20.8631 -158.1961 -157.0867 23.8542 -179.4706 -0.0091 -1.4077 178.0538 179.0536 1.9257 1.1385 -175.9894 179.6312 -0.734 -0.1648 179.4699 -179.7331 0.2365 0.0753 -179.9551 0.5844 -179.542 -178.8639 1.0097 -0.0555 -179.343 177.1681 -2.1194 0.1417 -179.9938 -179.4855 0.379 0.0412 -179.9764 -179.9284 0.054 179.9063 0.5352 0.0334 -179.3377 179.834 -0.7957 -0.8824 178.4879 -0.0263 179.9045 -179.8894 0.0414 -0.066 -179.9969 179.9517 -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|-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 0 0 313.0496699999998 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116172 0.000000 7.075349 2.312399 0.000000 4.884942 2.399400 2.425678 0.000000 8.508514 2.928692 1.433770 3.810001 0.000000 6.388341 1.212970 1.409153 1.503749 2.534401 0.000000 4.365308 3.104009 3.453144 1.400146 4.773924 2.501683 0.000000 4.364389 3.425386 3.093010 1.400230 4.456683 2.520255 2.433192 0.000000 9.365531 2.816466 2.487784 4.497856 1.404878 3.018074 5.382634 5.272886 0.000000 9.207449 4.319316 2.427771 4.826200 1.411286 3.766898 5.772948 5.286055 2.444163 0.000000 3.046803 4.422312 4.652590 2.420995 6.036460 3.790398 1.399578 2.807695 6.735852 6.928937 0.000000 3.046061 4.652406 4.392550 2.420802 5.789352 3.802310 2.807723 1.399107 6.648334 6.529996 2.435106 0.000000 10.735562 4.158013 3.748321 5.882823 2.416138 4.411587 6.751262 6.610313 1.395981 2.801370 8.108639 7.991618 0.000000 10.599007 5.282655 3.709969 6.135033 2.421622 4.949160 7.063172 6.620723 2.805457 1.394960 8.267912 7.894313 2.418740 0.000000 2.114193 5.034010 5.010185 2.770774 6.442861 4.274161 2.407665 2.407680 7.256531 7.235500 1.393504 1.394039 8.631643 8.613930 0.000000 11.300182 5.225144 4.230078 6.586229 2.797358 5.215563 7.490523 7.196673 2.429205 2.426614 8.793845 8.545416 1.398307 1.398901 9.240048 0.000000 6.665642 3.198540 1.023512 2.521562 2.091171 2.097153 3.502778 2.909082 3.370759 2.542453 4.499317 4.055716 4.507084 3.933433 4.703848 4.737427 0.000000 5.210016 3.027091 3.650655 2.165989 4.783966 2.702731 1.092038 3.421844 5.222979 5.831898 2.164216 3.899655 6.534309 7.025641 3.400679 7.334630 3.865651 0.000000 5.205729 3.593459 3.026084 2.167195 4.208542 2.736082 3.422129 1.090982 5.023769 4.947094 3.898603 2.160760 6.276695 6.216233 3.398469 6.795283 2.862340 4.322963 0.000000 9.080973 2.103793 2.743928 4.213089 2.176829 2.720752 5.012541 5.086412 1.094992 3.439406 6.382017 6.439496 2.164374 3.900440 6.970687 3.420365 3.750050 4.792593 4.932539 0.000000 8.795243 4.847067 2.646855 4.819564 2.179320 4.055474 5.737049 5.115068 3.432796 1.086421 6.744629 6.225890 3.887754 2.151778 6.937393 3.407632 2.316291 5.914034 4.796517 4.343883 0.000000 3.122967 5.180708 5.532575 3.410945 6.866621 4.662288 2.161865 3.899894 7.513721 7.751973 1.092209 3.426067 8.864509 9.065043 2.169151 9.567148 5.394488 2.490780 4.990778 7.123902 7.569318 0.000000 3.120498 5.527585 5.141654 3.410914 6.478229 4.679934 3.899691 2.161830 7.374588 7.110856 3.425443 1.091993 8.674358 8.453429 2.168934 9.159223 4.729029 4.991580 2.487206 7.215787 6.734291 4.329632 0.000000 11.462103 4.583746 4.634070 6.577855 3.403192 5.076199 7.389607 7.354297 2.151479 3.891818 8.770135 8.740004 1.090448 3.407473 9.348230 2.159860 5.473077 7.094701 7.032920 2.480444 4.978196 9.488753 9.439918 0.000000 11.233794 6.318249 4.578742 6.976277 3.409867 5.893254 7.891953 7.371154 3.895259 2.152402 9.031318 8.581316 3.406529 1.089804 9.319346 2.159471 4.618588 7.886851 6.936802 4.990237 2.471402 9.820610 9.076220 4.307730 0.000000 12.385964 6.228600 5.317205 7.669237 3.884573 6.284724 8.560232 8.271945 3.412703 3.410364 9.871513 9.623064 2.159969 2.160070 10.327234 1.087216 5.804587 8.368354 7.839784 4.315074 4.302333 10.630149 10.218179 2.488495 2.487494 0.000000 1.7335580 0.0951001 0.0924668 -9.93449 -9.93234 -9.93194 -9.93136 -9.93020 -9.91170 -9.90925 -9.90479 -9.90216 -9.89866 -0.99274 -0.87044 -0.81675 -0.78089 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3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 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 25 H 1S 2S 26 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 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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|25 H 1S|2S|26 H 1S|2S 1.03548 0.95966 0.73319 1.04590 1.06170 0.31539 0.81163 0.84026 0.00971 0.03172 0.03188 1.13243 0.85924 0.97156 0.84101 1.30708 1.07737 1.03235 0.40031 0.23694 0.34032 1.15918 0.83107 0.82476 0.75888 0.96615 1.01741 1.12361 0.14453 0.22408 0.42735 1.17430 0.81387 0.75445 0.42995 0.90625 0.87081 0.85087 -0.07301 -0.02202 0.02583 1.17439 0.81408 0.76785 0.29187 0.80551 0.93112 0.83948 -0.11465 -0.12019 0.11764 1.17444 0.81392 0.78800 0.26727 0.91513 0.83918 0.77251 0.09543 0.08865 0.15547 1.17438 0.81399 0.75591 0.54480 0.90910 0.87160 0.83999 0.06114 0.20696 0.19368 1.17437 0.81401 0.75428 0.53540 0.91875 0.85928 0.84846 0.11748 0.15873 0.20416 1.17432 0.81408 0.75167 0.54110 0.93330 0.90653 0.80168 0.02494 0.16849 0.21937 1.17431 0.81411 0.74834 0.53323 0.93080 0.89297 0.82064 0.13856 0.16319 0.23724 1.17438 0.81406 0.75766 0.50123 0.92051 0.85802 0.84739 0.00830 0.09216 0.17799 1.17438 0.81406 0.75734 0.49815 0.91021 0.87400 0.84173 -0.05298 0.19226 0.14440 1.17439 0.81409 0.75600 0.52664 0.92927 0.90195 0.78748 0.01050 0.11843 0.21115 1.17439 0.81414 0.75738 0.50124 0.92226 0.90399 0.79416 -0.00486 0.12441 0.21077 1.17450 0.81400 0.74806 0.65852 0.79426 0.88397 0.87223 0.07085 0.15796 0.18202 1.17437 0.81416 0.75456 0.51402 0.94413 0.88466 0.79769 0.15487 0.02708 0.19030 0.49423 0.18840 0.51388 0.22281 0.51566 0.22099 0.50396 0.18756 0.52002 0.25126 0.51388 0.22839 0.51416 0.22849 0.51823 0.24968 0.51880 0.25178 0.51941 0.24728 -0.6874 2.6568 -1.3396 3.0538 -104.2020 -104.9616 -108.1715 -1.7245 -0.4805 3.4392 1.5764 0.8168 -2.3931 -1.7245 -0.4805 3.4392 -332.9875 -32.4021 9.5469 -94.5552 -16.1401 -4.7380 -78.7382 -12.1718 -5.7927 28.4410 -9281.5617 -706.5615 -353.3227 -215.5599 21.5644 -282.1703 46.4599 76.9171 52.6075 -1690.7897 -1742.0263 -162.0952 -0.7754 37.2474 -95.6113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0496699999998 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177260 0.000000 7.248249 2.349891 0.000000 4.980094 2.423531 2.453815 0.000000 8.672816 2.989082 1.425032 3.836184 0.000000 6.486937 1.270238 1.395167 1.509280 2.541534 0.000000 4.428049 2.847164 3.701572 1.417842 4.999952 2.496400 0.000000 4.431963 3.700340 2.945630 1.419530 4.338745 2.587903 2.442569 0.000000 9.537772 2.910819 2.504101 4.564257 1.421163 3.076709 5.499528 5.346663 0.000000 9.392824 4.386803 2.428587 4.846907 1.422132 3.770082 6.116020 5.021745 2.458463 0.000000 3.100947 4.246501 4.889208 2.460721 6.258049 3.810574 1.409304 2.828659 6.864679 7.265133 0.000000 3.102038 4.865205 4.344035 2.462712 5.742993 3.873447 2.827025 1.412601 6.744672 6.368453 2.458855 0.000000 10.923224 4.273267 3.772827 5.960615 2.443362 4.483290 6.907463 6.668693 1.411703 2.814141 8.274030 8.077282 0.000000 10.798501 5.384979 3.730477 6.181263 2.456067 4.985766 7.406183 6.416180 2.837996 1.408820 8.608120 7.770365 2.439724 0.000000 2.150927 5.071276 5.134214 2.829174 6.557424 4.336416 2.434601 2.436836 7.388529 7.360597 1.413534 1.412502 8.777321 8.755420 0.000000 11.506709 5.347773 4.263156 6.660724 2.839781 5.282641 7.756394 7.137795 2.462764 2.448092 9.062369 8.538556 1.413580 1.414741 9.396352 0.000000 6.868596 3.224607 1.022249 2.536135 2.074304 2.063837 3.884676 2.540057 3.378863 2.525931 4.865116 3.872763 4.517627 3.932010 4.846901 4.751636 0.000000 5.282071 2.499042 3.981658 2.162948 5.099680 2.649162 1.094604 3.426416 5.329376 6.345526 2.181874 3.921293 6.703114 7.532414 3.434337 7.695121 4.393564 0.000000 5.255598 4.062885 2.703243 2.198826 3.944275 2.853101 3.447875 1.096902 5.104004 4.381751 3.924220 2.155571 6.317007 5.757632 3.418212 6.606365 2.073285 4.345590 0.000000 9.228956 2.195210 2.748425 4.281576 2.175316 2.786459 4.994697 5.283291 1.090954 3.443713 6.393876 6.625434 2.188163 3.928874 7.086543 3.456091 3.750157 4.656682 5.243856 0.000000 8.968807 4.893892 2.637535 4.808475 2.187798 4.029440 6.141503 4.693403 3.453947 1.098303 7.141781 5.937481 3.912441 2.173905 7.042344 3.441186 2.283938 6.540745 3.928984 4.350789 0.000000 3.169522 4.896343 5.836703 3.449296 7.162099 4.670910 2.174582 3.921949 7.651709 8.228836 1.093299 3.450542 9.054633 9.544690 2.184025 9.921625 5.882986 2.517586 5.017368 7.081629 8.154230 0.000000 3.171809 5.826690 5.016196 3.451958 6.352895 4.761657 3.920493 2.177629 7.460312 6.788637 3.450831 1.093607 8.734432 8.174623 2.183245 9.062217 4.389968 5.014618 2.474312 7.448478 6.215002 4.356359 0.000000 11.645384 4.702860 4.662368 6.666877 3.431878 5.160889 7.479477 7.496928 2.164766 3.909895 8.875175 8.892621 1.095764 3.434360 9.494876 2.177275 5.489120 7.138746 7.225922 2.508980 5.008198 9.577924 9.606189 0.000000 11.430928 6.418606 4.597389 7.011032 3.445306 5.921362 8.281431 7.088576 3.933489 2.169565 9.419280 8.386165 3.436510 1.095515 9.453612 2.182229 4.612666 8.480500 6.334063 5.024336 2.493738 10.386115 8.679076 4.345491 0.000000 12.600371 6.361982 5.358091 7.752639 3.934831 6.362278 8.832836 8.224933 3.453316 3.441181 10.148612 9.623877 2.183335 2.182797 10.491241 1.095054 5.825913 8.735658 7.667735 4.361126 4.345858 10.996039 10.126804 2.514064 2.518986 0.000000 1.7631745 0.0927179 0.0884193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6014 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.70D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -641.690002781608 -641.643868293369 0.046134488239 -641.858703479007 -0.214835185638 -641.869655934627 -0.010952455620 -641.951238166574 -0.081582231947 -641.955224199621 -0.003986033047 -641.955786552244 -0.000562352623 -641.955867718520 -0.000081166275 -641.955872431912 -0.000004713392 -641.955873036534 -0.000000604622 -641.955873123527 -0.000000086994 -641.955873129537 -0.000000006009 -641.955873129909 -0.000000000372 -641.955873129993 -0.000000000084 -641.955873129989 0.000000000004 -641.955873130 15 6.314422871344e+02 -3.327041681718e+03 1.134556601805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.70445339e-01 1.04525891e+00 -5.27038195e-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 25 26 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012670003 0.003036863 -0.001375070 -0.016941696 -0.067353368 0.028173825 -0.005412966 -0.002939136 0.003182887 -0.012355207 -0.002835830 -0.000072835 0.018796389 0.005602526 -0.002094088 0.012535497 0.066860343 -0.029303710 0.000140598 -0.007166791 -0.003404577 -0.003724908 0.005374029 0.003008616 0.004661192 -0.014358504 0.007410773 0.001686060 -0.000841423 0.000403671 0.002484167 -0.011087916 -0.010209814 0.001187847 0.011011080 0.009568755 -0.005890114 -0.005324622 0.002571953 -0.005066476 0.009208395 -0.004732454 0.009526547 0.003339769 -0.000337148 -0.011232780 -0.001023485 0.000431339 0.002363541 -0.002103010 0.000589467 -0.000777568 -0.001358507 -0.000756276 -0.001501447 0.001661681 0.002018954 -0.000824333 0.003920227 -0.002041682 0.004739464 0.005167294 -0.002542193 0.000932726 0.000008705 -0.000594573 0.000980537 0.000556772 0.000480512 -0.001459424 -0.002782801 0.001402755 -0.001949786 0.003196046 -0.001622430 -0.005567864 0.000231665 -0.000156656 0.067353368 0.013065092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.968478317692 -641.968501495635 -0.000023177943 -641.968500253826 0.000001241809 -641.968501701826 -0.000001448001 -641.968501713606 -0.000000011780 -641.968501725019 -0.000000011413 -641.968501725201 -0.000000000182 -641.968501725196 0.000000000004 -641.968501725213 -0.000000000017 -641.968501725 9 6.307628575056e+02 -3.307725654485e+03 1.125282548118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 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 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 -18.747159 -14.054528 -10.018769 -9.973495 -9.962541 -9.942331 -9.941152 -9.938815 -9.935242 -9.930083 -9.917510 -9.915081 -9.910519 -9.908655 -9.904522 -0.961062 -0.874218 -0.810016 -0.777128 -0.727035 -0.705737 -0.685918 -0.681982 -0.647926 -0.597837 -0.578590 -0.568901 -0.553266 -0.523625 -0.507679 -0.482033 -0.446323 -0.437171 -0.430658 -0.413168 -0.403405 -0.398754 -0.396030 -0.388864 -0.379796 -0.362992 -0.357302 -0.333751 -0.329113 -0.326562 -0.323605 -0.309419 -0.282861 -0.271087 -0.254674 -0.246821 -0.232396 -0.228155 -0.215148 -0.203370 -0.092894 -0.078188 -0.065911 -0.043599 -0.039032 0.000617 0.031859 0.040813 0.042817 0.046932 0.078931 0.089391 0.093243 0.100506 0.126660 0.131489 0.139297 0.142052 0.145829 0.149288 0.156617 0.170369 0.179163 0.186967 0.195111 0.216083 0.219809 0.232518 0.246455 0.260826 0.268216 0.270972 0.272221 0.286092 0.289531 0.294247 0.314680 0.317386 0.324137 0.327247 0.332510 0.338049 0.345773 0.349967 0.362445 0.368139 0.371287 0.375918 0.383315 0.388713 0.390608 0.393507 0.401238 0.403912 0.410245 0.419130 0.424316 0.434602 0.454171 0.457764 0.464902 0.472734 0.476246 0.487034 0.497744 0.511596 0.559935 0.582591 0.589225 0.599446 0.609265 0.621227 0.625188 0.628949 0.651380 0.666694 0.689471 0.703547 0.749514 0.756677 0.780338 0.835691 0.850264 0.862743 0.892756 0.902255 0.911432 0.919109 0.935038 0.944167 0.953958 0.968577 0.987819 1.015234 1.030331 1.034047 1.048178 1.105025 1.129569 1.169442 1.176357 1.190628 1.225539 1.277613 1.301554 1.344546 1.409067 1.432008 1.482692 1.710408 12.887240 22.248793 22.311379 22.473524 22.536593 22.542448 22.551489 22.563712 22.626477 22.638634 22.667175 22.669696 22.752059 22.764882 31.496342 41.554098 29.117293 22.044435 15.956897 15.957816 15.957185 15.953699 15.954828 15.955047 15.954904 15.954332 15.954827 15.956141 15.955789 15.956190 15.954548 2.434243 2.117543 1.492116 1.546709 1.497150 1.619176 1.595816 1.596967 0.950642 1.606765 1.474213 1.411502 1.516683 1.564120 1.290129 1.225676 1.322651 1.356565 1.346464 1.423987 1.195068 1.425631 1.265860 1.382486 1.237827 1.977623 1.055904 1.215317 1.337252 1.293496 1.421313 1.376455 1.165012 1.332695 1.151277 0.574010 1.128564 1.043515 2.308895 1.520181 1.660962 1.260201 1.387199 1.376395 1.548632 1.877574 0.387658 0.852214 0.406579 0.588848 1.609145 1.436755 1.224121 1.760295 1.191194 1.347060 1.293911 1.474025 1.661190 1.340957 1.444092 1.377659 1.369640 1.290071 1.354828 1.141615 1.078618 1.718022 1.236556 1.349062 1.236072 1.536990 1.288140 1.412278 1.796448 1.368017 1.487816 1.696689 1.348123 1.474988 1.697721 1.365183 1.736955 1.785778 2.156426 1.519918 1.609529 1.638563 1.832989 1.556806 1.555010 1.975090 1.533883 1.844215 2.245645 1.842484 2.269915 2.304423 1.582713 2.122108 1.889355 1.707305 1.956982 1.576532 2.109977 2.710247 2.270086 2.090883 2.277578 3.173291 2.623310 2.098649 2.593650 2.541796 2.163058 2.158888 2.284504 2.969713 1.853628 1.705469 2.517865 2.791080 2.806016 2.495901 2.390113 2.902423 2.827766 2.722957 2.925369 2.834331 2.753689 2.890442 2.701177 2.892600 2.424839 2.898614 2.852982 2.760646 2.545085 2.581988 2.581242 2.536897 2.555152 2.700908 2.722185 2.828718 3.743149 2.900746 3.178207 5.076027 2.830338 57.402009 57.408684 57.390606 57.407644 57.407413 57.404854 57.393516 57.391738 57.388496 57.396416 57.395923 57.381549 57.381293 80.071869 105.844434 6.307628575056D+02 PT1776S 2018-03-30T19:49:08.000+02:00 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 25 26 I O N C C C C C C C C C C C C C H H H H H H H H H H 0.123474 -0.198604 -0.477023 0.268688 0.492893 0.090008 -0.371549 -0.384923 -0.335474 -0.453385 -0.151697 -0.153535 -0.229902 -0.197873 -0.356378 -0.255857 0.317378 0.263308 0.263354 0.308488 0.228717 0.257725 0.257349 0.232095 0.229413 0.233310 0.00000 -9.94233 -9.94115 -9.93881 -9.93524 -9.93008 -9.91751 -9.91508 -9.91052 -9.90865 -9.90452 -0.96106 -0.87422 -0.81002 -0.77713 -0.72703 -0.70574 -0.68592 -0.68198 -0.64793 -0.59784 -0.57859 -0.56890 -0.55327 -0.52362 -0.50768 -0.48203 -0.44632 -0.43717 -0.43066 -0.41317 -0.40340 -0.39875 -0.39603 -0.38886 -0.37980 -0.36299 -0.35730 -0.33375 -0.32911 -0.32656 -0.32361 -0.30942 -0.28286 -0.27109 -0.25467 -0.24682 -0.23240 -0.22816 -0.21515 -0.20337 -0.09289 -0.07819 -0.06591 -0.04360 -0.03903 0.00062 0.03186 0.04081 0.04282 0.04693 0.07893 0.08939 0.09324 0.10051 0.12666 0.13149 0.13930 0.14205 0.14583 0.14929 0.15662 0.17037 0.17916 0.18697 0.19511 0.21608 0.21981 0.23252 0.24645 0.26083 0.26822 0.27097 0.27222 0.28609 0.28953 0.29425 0.31468 0.31739 0.32414 0.32725 0.33251 0.33805 0.34577 0.34997 0.36244 0.36814 0.37129 0.37592 0.38332 0.38871 0.39061 0.39351 0.40124 0.40391 0.41025 0.41913 0.42432 0.43460 0.45417 0.45776 0.46490 0.47273 0.47625 0.48703 0.49774 0.51160 0.55993 0.58259 0.58922 0.59945 0.60926 0.62123 0.62519 0.62895 0.65138 0.66669 0.68947 0.70355 0.74951 0.75668 0.78034 0.83569 0.85026 0.86274 0.89276 0.90225 0.91143 0.91911 0.93504 0.94417 0.95396 0.96858 0.98782 1.01523 1.03033 1.03405 1.04818 1.10502 1.12957 1.16944 1.17636 1.19063 1.22554 1.27761 1.30155 1.34455 1.40907 1.43201 1.48269 1.71041 12.88724 22.24879 22.31138 22.47352 22.53659 22.54245 22.55149 22.56371 22.62648 22.63863 22.66718 22.66970 22.75206 22.76488 31.49634 41.55410 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 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|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 -18.74716 -14.05453 -10.01877 -9.97349 -9.96254 -9.94233 -9.94115 -9.93881 -9.93524 -9.93008 -9.91751 -9.91508 -9.91052 -9.90865 -9.90452 -0.96106 -0.87422 -0.81002 -0.77713 -0.72703 -0.70574 -0.68592 -0.68198 -0.64793 -0.59784 -0.57859 -0.56890 -0.55327 -0.52362 -0.50768 -0.48203 -0.44632 -0.43717 -0.43066 -0.41317 -0.40340 -0.39875 -0.39603 -0.38886 -0.37980 -0.36299 -0.35730 -0.33375 -0.32911 -0.32656 -0.32361 -0.30942 -0.28286 -0.27109 -0.25467 -0.24682 -0.23240 -0.22816 -0.21515 -0.20337 -0.09289 -0.07819 -0.06591 -0.04360 -0.03903 0.00062 0.03186 0.04081 0.04282 0.04693 0.07893 0.08939 0.09324 0.10051 0.12666 0.13149 0.13930 0.14205 0.14583 0.14929 0.15662 0.17037 0.17916 0.18697 0.19511 0.21608 0.21981 0.23252 0.24645 0.26083 0.26822 0.27097 0.27222 0.28609 0.28953 0.29425 0.31468 0.31739 0.32414 0.32725 0.33251 0.33805 0.34577 0.34997 0.36244 0.36814 0.37129 0.37592 0.38332 0.38871 0.39061 0.39351 0.40124 0.40391 0.41025 0.41913 0.42432 0.43460 0.45417 0.45776 0.46490 0.47273 0.47625 0.48703 0.49774 0.51160 0.55993 0.58259 0.58922 0.59945 0.60926 0.62123 0.62519 0.62895 0.65138 0.66669 0.68947 0.70355 0.74951 0.75668 0.78034 0.83569 0.85026 0.86274 0.89276 0.90225 0.91143 0.91911 0.93504 0.94417 0.95396 0.96858 0.98782 1.01523 1.03033 1.03405 1.04818 1.10502 1.12957 1.16944 1.17636 1.19063 1.22554 1.27761 1.30155 1.34455 1.40907 1.43201 1.48269 1.71041 12.88724 22.24879 22.31138 22.47352 22.53659 22.54245 22.55149 22.56371 22.62648 22.63863 22.66718 22.66970 22.75206 22.76488 31.49634 41.55410 0.00000 0.00001 -0.00007 0.00017 -0.00001 -0.00009 -0.00005 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 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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 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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 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|25 H 1S|2S|26 H 1S|2S 1.03643 0.95918 0.71912 1.05320 1.05884 0.31529 0.81458 0.85153 0.00873 0.03412 0.02874 1.13251 0.85919 0.97204 0.86753 1.30922 1.04138 1.02685 0.43596 0.23301 0.38505 1.15914 0.83110 0.82228 0.75865 0.97137 0.99456 1.15434 0.14849 0.16588 0.46843 1.17436 0.81390 0.75321 0.47705 0.89969 0.90851 0.79624 -0.06230 -0.20751 0.18680 1.17440 0.81412 0.76698 0.30132 0.80354 0.95364 0.81072 -0.11847 -0.19215 0.19160 1.17450 0.81400 0.78750 0.25377 0.89947 0.84518 0.75079 0.09766 0.06893 0.17360 1.17441 0.81400 0.75731 0.56038 0.91105 0.94241 0.75028 0.02554 0.18363 0.21280 1.17439 0.81403 0.75200 0.55560 0.92052 0.90880 0.78163 0.11647 0.08777 0.23040 1.17436 0.81409 0.75299 0.54969 0.92532 0.93294 0.76516 0.03401 0.16269 0.23328 1.17434 0.81412 0.74728 0.54995 0.92428 0.90558 0.79690 0.13324 0.13921 0.26445 1.17440 0.81408 0.75744 0.52367 0.93190 0.90456 0.77467 0.01896 0.04648 0.21337 1.17440 0.81408 0.75667 0.51838 0.90279 0.92777 0.78011 -0.07849 0.16836 0.20868 1.17442 0.81411 0.75623 0.53436 0.92020 0.93024 0.75067 0.00637 0.08413 0.24315 1.17442 0.81416 0.75703 0.51382 0.91394 0.93110 0.75826 0.00014 0.09732 0.23738 1.17457 0.81401 0.75044 0.66397 0.78284 0.92150 0.80737 0.07857 0.08899 0.26221 1.17441 0.81419 0.75432 0.52933 0.93822 0.90195 0.76662 0.14946 -0.01633 0.24117 0.49772 0.19264 0.50822 0.20998 0.51603 0.26091 0.50555 0.18479 0.51573 0.26667 0.51286 0.23123 0.51312 0.23369 0.51549 0.25623 0.51585 0.25694 0.51550 0.25419 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 25 26 I O N C C C C C C C C C C C C C H H H H H H H H H H 0.120233 -0.262741 -0.474227 0.260058 0.494291 0.134597 -0.331807 -0.341611 -0.344533 -0.449352 -0.159549 -0.172742 -0.213891 -0.197574 -0.344471 -0.253323 0.309634 0.281798 0.223056 0.309661 0.217595 0.255908 0.253192 0.228277 0.227209 0.230311 0.00000 -2.26801014e-01 1.23913900e+00 -1.56155600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5765 3.1496 -0.3969 3.2264 -100.8899 -101.3360 -113.3832 -3.1713 -0.6992 1.7271 4.3132 3.8670 -8.1802 -3.1713 -0.6992 1.7271 -331.9301 -20.7361 7.3855 -92.5532 -21.2315 -0.6996 -86.8389 -15.4256 -0.1281 14.8361 -9488.1802 -829.0462 -175.9235 -223.8299 1.1720 -263.1985 7.2316 40.6977 -1.4746 -1710.6326 -1852.5892 -178.5733 4.5827 16.0038 -81.1340 0 -641.9685017 5.553E-9 2.793E-5 3.2067245,2.8750344,-6.0817588,-2.357749,-0.5198584,1.2840713 C01 [X(C13H10I1N1O1)] -0.226801 1.239139 -0.1561556 @ 0.000009975 -0.000012360 -0.000008183 -0.000004918 -0.000062351 0.000004397 -0.000086410 -0.000047036 -0.000003680 0.000067111 -0.000009456 -0.000007938 0.000062844 0.000045438 0.000015067 -0.000041138 0.000112927 -0.000002521 -0.000009052 0.000019167 0.000021425 -0.000041268 -0.000065115 -0.000007831 -0.000004013 0.000000856 -0.000001352 -0.000043698 -0.000004842 -0.000002737 -0.000024017 -0.000034539 -0.000003698 0.000050645 -0.000012934 -0.000012921 -0.000019357 0.000035730 -0.000006433 0.000021926 0.000011968 -0.000018625 -0.000023397 0.000031475 0.000006559 0.000011167 -0.000020464 0.000023312 0.000029877 -0.000008478 0.000002294 0.000002016 -0.000000612 0.000000591 0.000020770 0.000021270 -0.000008055 -0.000003208 -0.000001279 0.000008612 0.000010347 -0.000006093 -0.000003449 -0.000000716 -0.000000595 0.000001284 -0.000001952 -0.000011420 -0.000004372 0.000001932 0.000008313 0.000006687 0.000007814 0.000000440 0.000003050 0.000006720 0.000009991 -0.000001484 313.0496699999998 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282873 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0496699999998 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19180.inp" -scrdir="/scratch/" chk=000282873-Freq.chk nprocshared=4 mem=3GB #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 000282873 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 26 127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 0.000047 0.047409 0.016707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.784903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.7117537908 181 419 181 55 55 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 26 26 26 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 0 0 313.0496699999998 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177260 0.000000 7.248249 2.349892 0.000000 4.980094 2.423531 2.453815 0.000000 8.672816 2.989082 1.425033 3.836184 0.000000 6.486937 1.270237 1.395167 1.509280 2.541535 0.000000 4.428049 2.847164 3.701573 1.417843 4.999952 2.496400 0.000000 4.431963 3.700340 2.945630 1.419530 4.338745 2.587903 2.442569 0.000000 9.537771 2.910819 2.504101 4.564256 1.421163 3.076708 5.499528 5.346663 0.000000 9.392825 4.386804 2.428587 4.846906 1.422132 3.770083 6.116021 5.021746 2.458463 0.000000 3.100947 4.246501 4.889208 2.460722 6.258049 3.810574 1.409304 2.828658 6.864679 7.265133 0.000000 3.102039 4.865205 4.344034 2.462712 5.742993 3.873447 2.827025 1.412600 6.744672 6.368453 2.458854 0.000000 10.923225 4.273267 3.772827 5.960615 2.443363 4.483290 6.907463 6.668693 1.411704 2.814141 8.274030 8.077282 0.000000 10.798501 5.384979 3.730477 6.181262 2.456067 4.985766 7.406183 6.416180 2.837996 1.408820 8.608119 7.770365 2.439725 0.000000 2.150928 5.071276 5.134214 2.829174 6.557424 4.336416 2.434601 2.436836 7.388529 7.360598 1.413534 1.412502 8.777322 8.755420 0.000000 11.506709 5.347773 4.263156 6.660723 2.839781 5.282640 7.756394 7.137795 2.462764 2.448092 9.062369 8.538556 1.413580 1.414742 9.396352 0.000000 6.868596 3.224607 1.022249 2.536134 2.074304 2.063838 3.884677 2.540057 3.378862 2.525931 4.865116 3.872763 4.517627 3.932010 4.846901 4.751635 0.000000 5.282071 2.499041 3.981658 2.162948 5.099680 2.649161 1.094604 3.426416 5.329375 6.345526 2.181874 3.921292 6.703114 7.532414 3.434337 7.695120 4.393563 0.000000 5.255598 4.062885 2.703243 2.198826 3.944275 2.853101 3.447875 1.096902 5.104004 4.381751 3.924219 2.155570 6.317007 5.757632 3.418212 6.606365 2.073285 4.345590 0.000000 9.228956 2.195210 2.748426 4.281576 2.175317 2.786459 4.994697 5.283291 1.090954 3.443713 6.393876 6.625434 2.188163 3.928874 7.086543 3.456091 3.750157 4.656681 5.243857 0.000000 8.968807 4.893891 2.637534 4.808475 2.187798 4.029441 6.141503 4.693403 3.453947 1.098304 7.141780 5.937481 3.912442 2.173905 7.042343 3.441186 2.283938 6.540745 3.928983 4.350789 0.000000 3.169522 4.896343 5.836703 3.449296 7.162100 4.670910 2.174582 3.921949 7.651709 8.228836 1.093299 3.450542 9.054633 9.544690 2.184025 9.921625 5.882986 2.517586 5.017368 7.081629 8.154230 0.000000 3.171810 5.826689 5.016196 3.451958 6.352895 4.761657 3.920493 2.177629 7.460311 6.788637 3.450831 1.093607 8.734432 8.174622 2.183245 9.062216 4.389968 5.014618 2.474311 7.448478 6.215001 4.356359 0.000000 11.645384 4.702860 4.662369 6.666876 3.431878 5.160889 7.479477 7.496928 2.164766 3.909895 8.875175 8.892621 1.095764 3.434360 9.494876 2.177275 5.489120 7.138746 7.225922 2.508980 5.008198 9.577925 9.606189 0.000000 11.430929 6.418606 4.597389 7.011032 3.445306 5.921362 8.281432 7.088577 3.933490 2.169566 9.419280 8.386165 3.436511 1.095516 9.453613 2.182229 4.612666 8.480500 6.334064 5.024337 2.493738 10.386116 8.679076 4.345491 0.000000 12.600372 6.361982 5.358092 7.752639 3.934831 6.362278 8.832837 8.224933 3.453317 3.441181 10.148613 9.623877 2.183336 2.182797 10.491241 1.095054 5.825913 8.735659 7.667736 4.361127 4.345858 10.996039 10.126804 2.514064 2.518986 0.000000 C13H10INO 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 0 0 313.0496699999998 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,4,15,5,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7631746 0.0927179 0.0884193 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= 6670 NPrTT= 34021 LenC2= 6014 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.70D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -641.708971865674 -641.080950496346 0.628021369328 -641.585797056732 -0.504846560386 -641.869366933420 -0.283569876688 -641.944452413902 -0.075085480482 -641.965783860286 -0.021331446384 -641.968351485267 -0.002567624981 -641.968531184068 -0.000179698801 -641.968579087955 -0.000047903887 -641.968584302017 -0.000005214062 -641.968585143944 -0.000000841927 -641.968585264213 -0.000000120269 -641.968585279949 -0.000000015735 -641.968585282873 -0.000000002924 -641.968585282992 -0.000000000120 -641.968585283030 -0.000000000038 -641.968585283026 0.000000000005 -641.968585283 17 6.307628166176e+02 -3.307725857997e+03 1.125282702305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 402653184 MDV= 266878676 LenX= 266878676 LenY= 266845474 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652739 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677351. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.23D-09 XBig12= 7.32D+02 1.48D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.56D-15 1.23D-09 XBig12= 1.13D+02 2.56D+00. 78 vectors produced by pass 2 Test12= 8.56D-15 1.23D-09 XBig12= 6.35D-01 2.38D-01. 78 vectors produced by pass 3 Test12= 8.56D-15 1.23D-09 XBig12= 4.55D-04 4.55D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.23D-09 XBig12= 1.01D-07 7.28D-05. 15 vectors produced by pass 5 Test12= 8.56D-15 1.23D-09 XBig12= 8.84D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.23D-09 XBig12= 1.65D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.925 -3.256 156.513 2.908 -2.574 65.112 545.597 -1.238 361.846 8.235 -4.993 99.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.700S 2018-03-30T19:54:33.000+02:00 -18.74716 -14.05453 -10.01877 -9.97349 -9.96254 -9.94233 -9.94115 -9.93881 -9.93524 -9.93008 -9.91751 -9.91508 -9.91052 -9.90866 -9.90452 -0.96106 -0.87422 -0.81001 -0.77713 -0.72703 -0.70574 -0.68591 -0.68198 -0.64792 -0.59784 -0.57859 -0.56890 -0.55326 -0.52362 -0.50768 -0.48203 -0.44632 -0.43717 -0.43066 -0.41317 -0.40341 -0.39875 -0.39603 -0.38886 -0.37979 -0.36299 -0.35730 -0.33375 -0.32911 -0.32656 -0.32360 -0.30942 -0.28286 -0.27108 -0.25467 -0.24684 -0.23239 -0.22815 -0.21515 -0.20337 -0.09289 -0.07818 -0.06591 -0.04360 -0.03903 0.00062 0.03186 0.04082 0.04283 0.04694 0.07893 0.08939 0.09324 0.10051 0.12666 0.13149 0.13930 0.14206 0.14583 0.14929 0.15662 0.17037 0.17917 0.18698 0.19511 0.21609 0.21982 0.23253 0.24645 0.26082 0.26821 0.27097 0.27222 0.28610 0.28954 0.29426 0.31469 0.31739 0.32414 0.32724 0.33252 0.33805 0.34577 0.34996 0.36244 0.36814 0.37129 0.37591 0.38331 0.38871 0.39060 0.39350 0.40123 0.40388 0.41022 0.41912 0.42429 0.43460 0.45417 0.45776 0.46490 0.47273 0.47624 0.48702 0.49776 0.51161 0.55992 0.58260 0.58922 0.59945 0.60927 0.62123 0.62519 0.62894 0.65138 0.66668 0.68949 0.70355 0.74951 0.75667 0.78035 0.83569 0.85026 0.86273 0.89275 0.90226 0.91143 0.91911 0.93505 0.94418 0.95395 0.96857 0.98783 1.01523 1.03033 1.03406 1.04816 1.10506 1.12957 1.16944 1.17635 1.19063 1.22554 1.27761 1.30156 1.34455 1.40908 1.43200 1.48269 1.71041 12.88730 22.24879 22.31138 22.47352 22.53659 22.54245 22.55149 22.56371 22.62648 22.63863 22.66718 22.66970 22.75206 22.76488 31.49634 41.55410 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 25 26 I O N C C C C C C C C C C C C C H H H H H H H H H H 0.120297 -0.262755 -0.474372 0.259938 0.494346 0.134732 -0.331772 -0.341573 -0.344608 -0.449321 -0.159552 -0.172750 -0.213875 -0.197586 -0.344496 -0.253335 0.309655 0.281802 0.223058 0.309681 0.217602 0.255891 0.253194 0.228271 0.227210 0.230317 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 I O N C C C C C C C C C C C C C 0.120297 -0.262755 -0.164717 0.259938 0.494346 0.134732 -0.049970 -0.118515 -0.034927 -0.231719 0.096340 0.080443 0.014397 0.029624 -0.344496 -0.023019 0.00000 1.35653084e-01 -1.25043910e+00 -1.70286418e-01 3.42924822e+02 -3.25641363e+00 1.56513405e+02 2.90780977e+00 -2.57438897e+00 6.51117914e+01 -3.3180 -0.0006 -0.0005 -0.0004 7.1029 8.8993 28.8829 34.8676 55.5702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8354 34.7864 55.5546 82.0423 97.4177 152.1718 171.0484 219.3186 252.1906 293.6058 323.5825 351.4640 402.7427 407.2190 448.7358 495.7511 514.4465 574.5003 614.9196 620.9968 642.9297 676.9183 689.8518 696.4331 738.8840 770.7506 812.1905 829.2506 843.2033 854.5183 864.5249 919.4906 955.3690 974.2583 984.4109 988.1521 991.3124 1002.0871 1025.1447 1053.8613 1081.7607 1097.2124 1116.3458 1172.8252 1187.7241 1194.4772 1243.2215 1258.3745 1297.9681 1320.9948 1360.5590 1384.8737 1387.5782 1427.9050 1465.5376 1484.9071 1514.4344 1559.3462 1589.7184 1598.1238 1607.4631 1615.2876 3106.4751 3125.1650 3133.1867 3145.5294 3156.3963 3166.2803 3169.0721 3177.3357 3199.1759 3532.2280 6.1211 3.8184 6.3268 7.7710 5.7890 10.2903 7.0824 5.1340 5.9804 5.4350 5.8142 7.3023 2.8388 2.9232 4.7389 4.6581 2.7861 6.2047 6.4561 6.4379 1.2506 4.4405 6.8831 2.0128 3.2702 1.7151 3.4766 1.6997 1.2698 1.6330 4.6627 1.4278 1.3820 1.3530 6.1119 1.6324 3.3251 1.3099 2.2828 3.0519 1.9471 2.0132 1.4345 1.0520 1.1140 1.1238 3.6746 1.9052 1.2660 1.5051 5.0210 5.2899 4.2652 2.3727 2.2705 2.4110 2.1884 7.0655 6.0998 8.0635 3.9480 6.2748 1.0890 1.0890 1.0867 1.0933 1.0888 1.0999 1.0950 1.0970 1.0949 1.0758 0.0030 0.0027 0.0115 0.0308 0.0324 0.1404 0.1221 0.1455 0.2241 0.2760 0.3587 0.5315 0.2713 0.2856 0.5622 0.6745 0.4344 1.2066 1.4383 1.4628 0.3046 1.1988 1.9299 0.5752 1.0519 0.6003 1.3512 0.6886 0.5319 0.7025 2.0533 0.7113 0.7432 0.7566 3.4896 0.9391 1.9252 0.7750 1.4135 1.9970 1.3424 1.4280 1.0533 0.8526 0.9259 0.9447 3.3462 1.7775 1.2566 1.5475 5.4761 5.9775 4.8385 2.8503 2.8732 3.1321 2.9572 10.1222 9.0825 12.1338 6.0104 9.6461 6.1918 6.2666 6.2853 6.3734 6.3910 6.4971 6.4790 6.5248 6.6024 7.9080 0.0124 0.1332 0.3018 5.6506 0.2291 1.6972 1.8358 4.2499 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