Gaussian 09 GINC-KIMIK2022 CBGUSER 000035485 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 371.9732999999998 0 1 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32249.inp" -scrdir="/scratch/" chk=000035485.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 000035485 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 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 16 17 17 18 18 19 19 21 22 22 22 16 20 20 20 15 11 15 23 12 15 24 12 13 12 14 13 14 16 17 20 22 18 19 25 21 26 21 27 28 29 30 31 1.7276 1.8106 1.8085 1.8098 1.2269 1.3981 1.4145 1.0169 1.4149 1.4041 1.0163 1.3375 1.3428 1.3375 1.3427 1.3429 1.3429 1.3949 1.395 1.491 1.4905 1.3949 1.3949 1.0794 1.395 1.0871 1.3947 1.0862 1.086 1.0945 1.0945 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 11 15 12 12 15 12 12 13 6 6 16 7 7 8 8 8 10 9 9 10 5 5 6 1 1 11 11 11 19 16 16 21 17 17 21 2 2 2 3 3 4 18 18 19 14 14 14 29 29 30 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 23 23 15 24 24 13 14 14 16 17 17 8 9 9 10 20 20 10 22 22 6 7 7 11 18 18 19 25 25 21 26 26 21 27 27 3 4 13 4 13 13 19 28 28 29 30 31 30 31 31 128.5258 115.2625 116.2117 127.9929 114.537 117.47 112.9187 112.9166 113.3618 121.4404 118.5659 119.9936 116.2518 116.2121 127.5361 126.6306 116.6773 116.692 126.6361 116.6729 116.691 124.7878 125.3316 109.8806 121.5329 118.4684 119.9987 120.0021 125.2222 114.7757 120.0036 120.9269 119.0695 120.0036 120.0949 119.9015 105.5716 107.8812 110.823 105.7933 115.7305 110.6038 119.9984 120.0104 119.9911 110.6649 110.9476 109.7334 108.0449 108.7361 108.6507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 13 13 12 12 14 14 12 12 14 14 13 13 6 6 17 17 6 6 16 16 8 8 8 10 10 10 9 9 9 10 10 10 1 1 11 11 11 11 25 25 16 16 26 26 17 17 27 27 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 12 12 13 13 12 12 14 14 13 13 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 16 17 16 17 5 7 5 7 8 9 8 9 5 6 5 6 7 9 10 20 7 8 10 22 8 20 9 22 1 18 1 18 19 25 19 25 2 3 4 2 3 4 29 30 31 29 30 31 21 26 21 26 21 27 21 27 19 28 19 28 18 28 18 28 179.9376 -0.0069 -0.0346 -179.9791 0.0069 -179.9979 179.9789 -0.0259 0.0922 -179.9509 -179.9577 -0.0008 -0.0001 -179.9953 -179.949 0.0558 179.9174 -0.0338 0.0312 -179.9167 -179.9236 0.0277 -0.0176 179.9791 -0.0233 179.9246 0.0158 -179.9809 -0.0078 -179.9389 179.9359 0.0047 179.9358 -0.0604 -0.0095 179.9943 -120.0459 0.0931 120.3548 60.0009 -179.8601 -59.5984 35.0241 154.9498 -84.9765 -144.9789 -25.0531 95.0205 -179.9285 0.0502 0.0047 179.9834 0.0048 -179.9981 -179.9987 -0.0015 -0.0095 179.9852 -179.9886 0.0061 0.0047 -179.9899 -179.9924 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 13861 NPrTT= 68381 LenC2= 10584 LenP2D= 31894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00242 0.00604 0.00930 0.01550 0.01626 0.01670 0.01732 0.02030 0.02140 0.02156 0.02156 0.02157 0.02158 0.02159 0.02166 0.02172 0.02398 0.02456 0.02515 0.03010 0.03789 0.04770 0.05470 0.07046 0.07417 0.10551 0.11007 0.13335 0.14824 0.15737 0.15989 0.16001 0.16020 0.16039 0.16109 0.16431 0.16594 0.20934 0.21624 0.21995 0.22450 0.22941 0.23202 0.23892 0.24360 0.24965 0.25013 0.25071 0.25123 0.25264 0.25337 0.25742 0.26799 0.26911 0.27585 0.29250 0.30945 0.32720 0.33996 0.34298 0.34364 0.34515 0.35187 0.35259 0.35375 0.35593 0.37056 0.40323 0.42744 0.43268 0.44755 0.44933 0.45374 0.46118 0.46192 0.47074 0.47996 0.48581 0.51032 0.52244 0.54403 0.56581 0.57298 0.58426 0.59947 0.91086 RFO step: Lambda=-1.46410099D-07. 1 2 3 0.00112716 0.00000196 0.00000000 0.00000088 0.00000059 0.00000059 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 R28 R29 R30 R31 R32 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D61 D62 D63 D64 3.47906 3.54096 3.47189 3.51989 2.36622 2.67773 2.64026 1.93854 2.61830 2.72094 1.93717 2.58762 2.55985 2.59996 2.58136 2.57318 2.59770 2.68677 2.68776 2.90273 2.83603 2.64963 2.66429 2.06254 2.67244 2.06634 2.67029 2.06892 2.06785 2.07722 2.08707 2.08762 2.21955 2.00283 2.05954 2.20974 1.97807 2.07959 1.98813 2.01468 2.01117 2.07046 2.16070 2.05202 2.09380 2.00239 2.18638 2.20596 2.05754 2.01938 2.15954 2.07096 2.05266 2.20179 2.16302 1.91781 2.07324 2.06789 2.14205 2.09650 2.06892 2.11772 2.07519 2.09375 2.11424 2.11444 2.07515 2.09358 1.90138 1.89707 1.88360 1.90207 1.97043 1.90804 2.08614 2.08839 2.10865 1.92985 1.92031 1.91874 1.91902 1.91541 1.85927 -3.10614 0.03824 0.09103 -3.04777 -0.12185 2.98467 2.96258 -0.21409 -0.31899 2.85835 3.01590 -0.08995 -0.44214 2.73359 2.49609 -0.61137 -3.13191 -0.03008 0.02209 3.13600 3.11597 0.01230 0.01657 -3.13137 0.00284 -3.11160 -0.02361 3.12427 -0.00459 3.13964 3.13439 -0.00457 -3.13523 0.01657 0.00912 -3.12226 -1.98592 0.11649 2.23676 1.13094 -3.04983 -0.92956 0.02235 2.14554 -2.09527 -3.12520 -1.00201 1.04037 -3.14093 0.00179 -0.00196 3.14075 -0.00738 3.14090 3.12371 -0.01119 0.00396 -3.14152 -3.13877 -0.00106 0.00066 -3.13700 3.13549 -0.00217 -0.00001 -0.00003 0.00009 0.00000 0.00005 -0.00002 0.00006 0.00000 -0.00004 0.00001 0.00000 -0.00010 0.00007 0.00006 -0.00003 -0.00005 0.00006 0.00008 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 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 0.00005 -0.00033 0.00018 0.00000 0.00008 -0.00003 0.00006 0.00000 -0.00006 -0.00018 -0.00002 -0.00017 0.00000 0.00015 -0.00011 -0.00006 0.00011 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00006 0.00000 0.00032 -0.00010 0.00001 0.00003 -0.00002 -0.00007 -0.00003 0.00005 -0.00002 0.00026 -0.00025 -0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00010 0.00013 -0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00009 0.00018 -0.00003 -0.00006 -0.00015 -0.00001 0.00002 -0.00001 0.00011 -0.00002 -0.00006 0.00001 -0.00019 0.00015 -0.00096 -0.00113 -0.00044 -0.00062 0.00057 0.00052 0.00004 -0.00001 0.00154 0.00175 0.00019 0.00040 -0.00006 -0.00001 0.00135 0.00140 0.00022 -0.00001 -0.00023 0.00011 0.00004 0.00025 -0.00029 -0.00025 0.00020 -0.00013 0.00008 0.00005 -0.00018 -0.00024 -0.00001 -0.00007 0.00015 0.00035 -0.00002 0.00018 -0.00074 -0.00069 -0.00087 -0.00043 -0.00038 -0.00057 0.00170 0.00177 0.00190 0.00173 0.00180 0.00194 0.00002 -0.00006 0.00008 0.00000 0.00011 0.00006 -0.00010 -0.00014 0.00001 -0.00001 0.00009 0.00007 -0.00010 -0.00008 -0.00005 -0.00003 -0.00024 -0.00009 0.00042 0.00000 -0.00001 -0.00001 0.00016 0.00001 0.00000 0.00001 0.00001 -0.00013 0.00013 0.00011 -0.00002 -0.00008 0.00008 0.00020 -0.00005 0.00012 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00007 -0.00001 -0.00006 0.00008 0.00019 -0.00029 -0.00027 0.00013 0.00010 0.00001 0.00000 0.00008 -0.00007 0.00001 0.00006 -0.00003 0.00003 0.00002 -0.00006 0.00016 -0.00011 -0.00007 0.00013 -0.00006 0.00001 -0.00004 0.00003 0.00014 0.00007 -0.00021 0.00004 -0.00001 -0.00003 0.00016 -0.00017 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00010 -0.00005 0.00010 -0.00009 -0.00013 0.00028 -0.00062 -0.00075 -0.00026 -0.00039 -0.00009 -0.00024 -0.00045 -0.00060 0.00044 0.00000 0.00065 0.00021 -0.00094 -0.00079 -0.00116 -0.00102 -0.00080 -0.00031 0.00030 0.00014 0.00053 0.00006 0.00024 0.00008 -0.00004 0.00011 -0.00025 -0.00009 -0.00008 -0.00006 0.00004 0.00005 0.00013 0.00006 0.00000 -0.00007 0.00019 0.00020 0.00014 0.00005 0.00006 0.00000 0.00061 0.00039 0.00077 0.00046 0.00025 0.00062 -0.00003 0.00000 -0.00005 -0.00002 -0.00007 -0.00004 0.00001 0.00003 -0.00001 0.00009 -0.00005 0.00006 0.00007 -0.00004 0.00005 -0.00006 -0.00019 -0.00042 0.00060 0.00000 0.00007 -0.00004 0.00022 0.00000 -0.00006 -0.00017 -0.00001 -0.00030 0.00014 0.00027 -0.00013 -0.00014 0.00020 0.00020 -0.00006 0.00015 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00004 0.00002 0.00001 0.00000 0.00009 -0.00003 -0.00005 0.00012 0.00013 -0.00029 0.00005 0.00003 0.00011 0.00004 -0.00002 0.00001 -0.00010 0.00006 0.00004 0.00023 -0.00022 0.00001 -0.00001 0.00011 -0.00010 -0.00003 0.00011 -0.00008 -0.00009 0.00009 -0.00001 0.00012 0.00004 -0.00016 0.00003 0.00004 -0.00007 0.00012 -0.00015 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00012 0.00019 -0.00008 -0.00007 -0.00013 -0.00003 0.00005 -0.00002 0.00001 -0.00007 0.00005 -0.00008 -0.00032 0.00043 -0.00158 -0.00188 -0.00070 -0.00100 0.00048 0.00028 -0.00041 -0.00061 0.00198 0.00175 0.00084 0.00061 -0.00100 -0.00080 0.00019 0.00038 -0.00058 -0.00032 0.00007 0.00025 0.00057 0.00032 -0.00005 -0.00017 0.00016 -0.00002 -0.00016 -0.00004 -0.00026 -0.00030 0.00002 -0.00002 0.00028 0.00041 -0.00002 0.00011 -0.00054 -0.00049 -0.00073 -0.00038 -0.00032 -0.00056 0.00231 0.00216 0.00267 0.00219 0.00205 0.00256 -0.00001 -0.00006 0.00003 -0.00002 0.00004 0.00002 -0.00009 -0.00011 0.00000 0.00008 0.00005 0.00013 -0.00003 -0.00011 -0.00001 -0.00009 3.47887 3.54054 3.47249 3.51989 2.36629 2.67769 2.64048 1.93854 2.61824 2.72077 1.93716 2.58732 2.55999 2.60023 2.58123 2.57304 2.59790 2.68697 2.68770 2.90287 2.83602 2.64964 2.66429 2.06254 2.67240 2.06638 2.67031 2.06893 2.06785 2.07730 2.08704 2.08757 2.21967 2.00296 2.05925 2.20978 1.97809 2.07971 1.98817 2.01466 2.01118 2.07036 2.16076 2.05206 2.09403 2.00217 2.18638 2.20595 2.05765 2.01929 2.15952 2.07107 2.05258 2.20170 2.16312 1.91780 2.07335 2.06793 2.14190 2.09653 2.06896 2.11766 2.07531 2.09360 2.11427 2.11443 2.07515 2.09358 1.90136 1.89719 1.88378 1.90199 1.97036 1.90791 2.08611 2.08844 2.10863 1.92986 1.92025 1.91879 1.91894 1.91508 1.85970 -3.10772 0.03636 0.09033 -3.04877 -0.12136 2.98496 2.96217 -0.21469 -0.31701 2.86009 3.01675 -0.08934 -0.44314 2.73278 2.49628 -0.61099 -3.13249 -0.03040 0.02216 3.13625 3.11653 0.01261 0.01651 -3.13154 0.00300 -3.11163 -0.02377 3.12422 -0.00485 3.13934 3.13441 -0.00459 -3.13495 0.01698 0.00911 -3.12215 -1.98647 0.11601 2.23603 1.13056 -3.05015 -0.93012 0.02465 2.14770 -2.09260 -3.12301 -0.99996 1.04293 -3.14094 0.00172 -0.00193 3.14073 -0.00734 3.14092 3.12362 -0.01130 0.00395 -3.14144 -3.13872 -0.00093 0.00063 -3.13712 3.13548 -0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.005668 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.194797e-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 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 16 17 17 18 18 19 19 21 22 22 22 16 20 20 20 15 11 15 23 12 15 24 12 13 12 14 13 14 16 17 20 22 18 19 25 21 26 21 27 28 29 30 31 1.841 1.8738 1.8372 1.8626 1.2521 1.417 1.3972 1.0258 1.3855 1.4399 1.0251 1.3693 1.3546 1.3758 1.366 1.3617 1.3746 1.4218 1.4223 1.5361 1.5008 1.4021 1.4099 1.0914 1.4142 1.0935 1.4131 1.0948 1.0943 1.0992 1.1044 1.1047 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 11 15 12 12 15 12 12 13 6 6 16 7 7 8 8 8 10 9 9 10 5 5 6 1 1 11 11 11 19 16 16 21 17 17 21 2 2 2 3 3 4 18 18 19 14 14 14 29 29 30 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 23 23 15 24 24 13 14 14 16 17 17 8 9 9 10 20 20 10 22 22 6 7 7 11 18 18 19 25 25 21 26 26 21 27 27 3 4 13 4 13 13 19 28 28 29 30 31 30 31 31 127.171 114.7534 118.003 126.6086 113.3349 119.1519 113.9114 115.4324 115.2318 118.6288 123.7991 117.5719 119.966 114.7285 125.2702 126.3921 117.8883 115.7022 123.7328 118.6574 117.6088 126.1532 123.9322 109.8824 118.7876 118.4815 122.7307 120.1205 118.5404 121.3365 118.8996 119.9632 121.1372 121.1484 118.8973 119.9532 108.9412 108.6938 107.9221 108.9804 112.8972 109.3226 119.527 119.6562 120.8165 110.5722 110.0259 109.9357 109.952 109.7447 106.5284 -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 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 D61 D62 D63 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 13 13 12 12 14 14 12 12 14 14 13 13 6 6 17 17 6 6 16 16 8 8 8 10 10 10 9 9 9 10 10 10 1 1 11 11 11 11 25 25 16 16 26 26 17 17 27 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 12 12 13 13 12 12 14 14 13 13 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 16 17 16 17 5 7 5 7 8 9 8 9 5 6 5 6 7 9 10 20 7 8 10 22 8 20 9 22 1 18 1 18 19 25 19 25 2 3 4 2 3 4 29 30 31 29 30 31 21 26 21 26 21 27 21 27 19 28 19 28 18 28 18 -177.9689 2.1911 5.2156 -174.6245 -6.9813 171.0092 169.7433 -12.2662 -18.2766 163.7711 172.7985 -5.1537 -25.3326 156.623 143.0154 -35.029 -179.4453 -1.7236 1.2656 179.6797 178.5317 0.7046 0.9492 -179.4142 0.1626 -178.2818 -1.3525 179.0074 -0.2627 179.8882 179.5873 -0.2618 -179.6357 0.9494 0.5227 -178.8922 -113.7851 6.6745 128.1568 64.7982 -174.7422 -53.2599 1.2804 122.9304 -120.0499 -179.0607 -57.4107 59.609 -179.9618 0.1023 -0.1123 179.9518 -0.423 179.9604 178.9752 -0.6414 0.2267 -179.9958 -179.8382 -0.0607 0.0378 -179.737 179.6504 -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|-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 0 0 0 0 0 371.9732999999998 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.650579 0.000000 9.238284 2.882208 0.000000 10.648081 2.926736 2.885745 0.000000 5.348300 5.852835 3.938045 5.856144 0.000000 3.040602 7.734412 6.198024 7.733286 2.342319 0.000000 4.907949 5.928401 4.972005 5.924991 2.338607 2.307197 0.000000 7.143679 3.719038 2.910886 3.717607 2.741378 4.248735 2.337685 0.000000 6.842602 5.105395 5.218026 5.097901 4.296832 4.609329 2.337217 2.399545 0.000000 8.956238 3.125570 4.036576 3.116245 5.132079 6.328266 4.084194 2.399620 2.399610 0.000000 2.729704 8.721613 6.908380 8.722159 2.986563 1.398050 3.668945 5.388044 5.992740 7.597656 0.000000 6.305170 4.751167 4.245271 4.746876 2.986704 3.684438 1.414855 1.337500 1.337542 2.669340 5.001725 0.000000 8.416534 2.724137 2.799156 2.719843 4.029883 5.574294 3.529863 1.342790 2.681122 1.342876 6.730723 2.234008 0.000000 8.179123 4.343162 5.037485 4.333462 5.145726 5.836027 3.529481 2.681057 1.342703 1.342887 7.192915 2.233943 2.244289 0.000000 4.432694 6.354344 4.833205 6.354197 1.226879 1.414540 1.404076 2.872259 3.681933 5.070905 2.533580 2.533566 4.211298 4.764203 0.000000 1.727626 10.042778 8.300151 10.042587 4.370451 2.436162 4.714370 6.654700 6.950884 8.763421 1.394939 6.111714 7.990490 8.222864 3.783599 0.000000 4.020056 8.539684 6.426125 8.543051 2.800852 2.401146 4.314006 5.511586 6.628028 7.869168 1.394953 5.462299 6.823017 7.696011 2.948527 2.416039 0.000000 2.688476 11.068154 9.144722 11.069570 5.310930 3.704785 6.011426 7.802769 8.290474 10.003343 2.416059 7.382823 9.145557 9.538368 4.948306 1.394905 2.789705 0.000000 4.517046 9.724967 7.485370 9.729763 4.117167 3.681923 5.702936 6.853997 8.021783 9.230108 2.416147 6.854993 8.145467 9.088176 4.343362 2.789805 1.394944 2.415903 0.000000 9.508546 1.810622 1.808516 1.809753 4.606827 6.538841 4.750904 2.413308 4.172156 2.413570 7.532767 3.604400 1.491034 3.613400 5.126199 8.871529 7.364104 9.907054 8.583584 0.000000 3.992243 10.925279 8.786033 10.928964 5.208736 4.187653 6.425444 7.888535 8.760647 10.211028 2.789898 7.702263 9.213636 9.923201 5.173036 2.416131 2.415959 1.394952 1.394716 9.779366 0.000000 9.051679 5.280232 6.402552 5.268268 6.575580 7.012447 4.749883 4.171597 2.412750 2.413137 8.401043 3.603854 3.612919 1.490540 6.078359 9.316696 9.026864 10.673683 10.421721 4.826684 11.172868 0.000000 2.534419 8.170340 6.891209 8.167268 3.202930 1.016935 2.376472 4.622397 4.441712 6.445142 2.049925 3.782192 5.883408 5.751664 2.075046 2.573910 3.293264 3.961123 4.462215 7.007972 4.725881 6.768319 0.000000 4.407495 6.725921 5.964345 6.720892 3.207572 2.392587 1.016262 3.226311 2.443259 4.599895 3.781323 2.056414 4.288518 3.773373 2.078615 4.571550 4.702823 5.942756 6.044371 5.614203 6.567659 4.752205 2.016548 0.000000 4.928875 7.664214 5.430107 7.668824 2.118942 2.708207 4.098405 4.849473 6.300433 7.246266 2.201785 5.038773 6.106008 7.239723 2.698003 3.426089 1.079406 3.865874 2.091165 6.493074 3.355945 8.642626 3.712397 4.700974 0.000000 2.838320 12.090072 10.217351 12.091030 6.357056 4.596277 6.878922 8.781482 9.100395 10.924444 3.407395 8.276033 10.122236 10.382272 5.911330 2.164778 3.876709 1.087107 3.394703 10.936185 2.145064 11.448163 4.680502 6.695968 4.952244 0.000000 5.603231 9.817019 7.433702 9.823683 4.509847 4.554475 6.384389 7.229078 8.650253 9.628413 3.401150 7.414569 8.459384 9.626366 4.985965 3.876050 2.155319 3.399637 1.086247 8.715623 2.153057 11.015780 5.413267 6.844576 2.392306 4.288235 0.000000 4.842699 11.849984 9.637073 11.854598 6.199084 5.273639 7.505122 8.908441 9.841449 11.251234 3.875915 8.768611 10.223005 10.994085 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3.627770 1.385545 1.369310 1.375842 2.722095 4.965784 0.000000 8.147753 2.764416 2.816201 2.778908 4.217409 5.532238 3.572304 1.354614 2.715494 1.361669 6.728075 2.283341 0.000000 8.061101 4.395048 5.121036 4.366622 5.204535 5.869077 3.559730 2.755614 1.365995 1.374642 7.242169 2.317990 2.310761 0.000000 4.371589 6.497004 4.973694 6.563414 1.252149 1.397167 1.439860 2.951834 3.690830 5.129016 2.520374 2.524350 4.291867 4.825911 0.000000 1.841039 9.757482 8.191950 10.247118 4.401388 2.441290 4.724999 6.581731 6.972091 8.729761 1.421778 6.053527 7.925689 8.251901 3.772455 0.000000 4.130688 8.895952 6.731736 8.893004 2.925977 2.504607 4.447957 5.709971 6.733994 8.050596 1.422300 5.561899 7.033660 7.864788 3.053442 2.432362 0.000000 2.795952 10.924852 9.165132 11.364917 5.412390 3.747665 6.059459 7.813646 8.335335 10.034567 2.478537 7.374046 9.165151 9.606598 4.990059 1.402123 2.839390 0.000000 4.629226 10.161120 7.880211 10.155879 4.283542 3.776333 5.839451 7.089373 8.134415 9.447211 2.454237 6.971287 8.401703 9.274276 4.459498 2.788214 1.409882 2.442616 0.000000 9.219798 1.873795 1.837244 1.862643 4.942179 6.534797 4.862140 2.478106 4.251050 2.455167 7.578312 3.703535 1.536057 3.706034 5.289711 8.826262 7.676487 9.969371 8.963020 0.000000 4.115931 11.110385 9.025561 11.323357 5.362544 4.270082 6.532260 8.035221 8.852591 10.358655 2.854623 7.773397 9.377508 10.067976 5.267844 2.425376 2.458759 1.414196 1.413057 10.031164 0.000000 9.007048 5.334326 6.490066 5.257223 6.603880 7.082651 4.791832 4.256183 2.466679 2.460501 8.477113 3.703317 3.686071 1.500763 6.143253 9.390563 9.185630 10.767117 10.588306 4.914298 11.316179 0.000000 2.422546 7.724268 6.673070 8.320797 3.239770 1.025831 2.422136 4.487486 4.518427 6.387662 2.068206 3.728098 5.761407 5.800762 2.085733 2.549356 3.378575 3.949688 4.521575 6.873861 4.759384 6.894246 0.000000 4.481373 6.680567 6.046635 6.883364 3.213522 2.535867 1.025107 3.261450 2.389134 4.581470 3.901533 2.023803 4.304957 3.747520 2.135896 4.702608 4.856330 6.071666 6.186317 5.699662 6.711020 4.734618 2.308349 0.000000 4.983375 8.228144 5.879877 7.997553 2.198552 2.740814 4.179507 5.080986 6.342177 7.424712 2.167387 5.107641 6.349843 7.367504 2.749152 3.419606 1.091447 3.930693 2.186225 6.890315 3.452750 8.738096 3.742845 4.762033 0.000000 2.904732 11.784135 10.151466 12.350315 6.441645 4.607549 6.881792 8.724359 9.099991 10.887140 3.460629 8.215387 10.068074 10.392871 5.922842 2.166348 3.932694 1.093461 3.442421 10.911194 2.189709 11.490578 4.622605 6.788347 5.023908 0.000000 5.724035 10.511650 8.015717 10.320060 4.705035 4.662118 6.550315 7.558572 8.787453 9.924154 3.439097 7.579881 8.818543 9.858089 5.128761 3.883017 2.162925 3.436036 1.094825 9.241208 2.177208 11.208676 5.489731 6.986241 2.506727 4.352411 0.000000 4.970512 12.100456 9.937074 12.294331 6.376925 5.364162 7.623449 9.086931 9.943149 11.426915 3.948883 8.857810 10.422212 11.155272 6.346422 3.417536 3.451470 2.174568 2.185954 11.023233 1.094261 12.406512 5.832036 7.796692 4.361067 2.521091 2.520291 0.000000 8.604492 6.279040 7.270089 6.249566 6.772601 6.944784 4.750859 4.763389 2.547875 3.379444 8.336474 3.916817 4.459573 2.149397 6.158674 9.135537 9.155000 10.516890 10.533572 5.813440 11.159550 1.099216 6.651263 4.459764 8.811285 11.174358 11.220227 12.245670 0.000000 9.517987 5.084528 6.737436 5.468801 7.308683 7.715297 5.468976 4.737347 3.207382 2.743958 9.124046 4.341306 4.014605 2.146451 6.822107 9.994455 9.874568 11.383625 11.279162 5.063510 11.976720 1.104431 7.460370 5.441994 9.446605 12.077010 11.919064 13.070504 1.804595 0.000000 9.854144 5.660529 6.730679 5.041764 7.047678 7.776141 5.463466 4.750826 3.189943 2.757722 9.135301 4.333930 4.032414 2.145528 6.736497 10.122794 9.732623 11.474078 11.130161 5.100855 11.937349 1.104722 7.686653 5.460861 9.200789 12.240468 11.679272 13.017790 1.802541 1.770419 0.000000 0.3716203 0.0837395 0.0742629 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= 247 247 247 247 247 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13861 NPrTT= 68381 LenC2= 10520 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.12D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 245 247 247 247 247 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2650.04147693473 -2648.69236770230 1.349109232429 -2650.15592428286 -1.463556580557 -2650.41628596408 -0.260361681221 -2650.46810640258 -0.051820438503 -2650.50137551482 -0.033269112238 -2650.50383416931 -0.002458654492 -2650.50445445875 -0.000620289444 -2650.50450549104 -0.000051032282 -2650.50451069315 -0.000005202119 -2650.50456830813 -0.000057614980 -2650.50456589569 0.000002412443 -2650.50456939624 -0.000003500553 -2650.50456937718 0.000000019061 -2650.50456954285 -0.000000165663 -2650.50456955449 -0.000000011643 -2650.50456955493 -0.000000000441 -2650.50456955506 -0.000000000130 -2650.50456955512 -0.000000000058 -2650.50456956 19 2.643199412429e+03 -1.076609739874e+04 3.220570531366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01565195e+00 -1.69981384e+00 -1.68405891e-02 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 17 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003741887 -0.046796981 -0.000040049 -0.016021328 -0.004989309 0.023723197 0.021990102 0.009349130 -0.000309890 -0.016076210 -0.004674642 -0.023818093 -0.007846178 0.034121663 0.000033476 -0.013788457 -0.018254360 -0.000033463 -0.023047452 -0.014134777 0.000091979 -0.010981030 0.017306532 0.000635232 0.007039195 -0.013540167 -0.000257315 -0.011965452 0.009316878 -0.000227087 -0.027847693 0.007125950 0.000066911 0.063686910 0.004450157 -0.000859194 0.008486826 0.013169148 -0.000595561 -0.024959801 -0.036675928 0.002584783 0.021276762 -0.013969671 -0.000022876 0.013007515 0.028610093 0.000045600 0.012488157 0.029458773 -0.000005982 0.009140499 -0.002145749 -0.000002345 0.002296844 0.003473103 -0.000015695 -0.004423699 0.020934185 0.000190365 0.011887230 0.007000225 -0.000000131 -0.003952603 -0.003983543 0.006962687 0.003623283 -0.006838108 -0.000015050 -0.003814836 -0.007836017 -0.000005913 -0.012330761 -0.006897128 -0.000000938 0.002655712 -0.005315957 -0.000007343 -0.001057235 0.005653611 0.000011066 0.006124503 0.001595785 -0.000000318 0.004144858 -0.004625315 -0.000382590 -0.004449114 0.003009353 -0.001215790 -0.001544660 -0.003896934 -0.006529676 0.063686910 0.014301007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2650.53323036796 -2650.53327036456 -0.000039996597 -2650.53326969653 0.000000668027 -2650.53327061132 -0.000000914788 -2650.53327064914 -0.000000037829 -2650.53327066156 -0.000000012416 -2650.53327066255 -0.000000000988 -2650.53327066253 0.000000000022 -2650.53327066261 -0.000000000083 -2650.53327066 9 2.641731461543e+03 -1.069214129453e+04 3.184538590338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731489 -100.719909 -100.719870 -100.719723 -18.768962 -14.074531 -14.071705 -14.041124 -14.039371 -14.033059 -10.082658 -10.067763 -10.050181 -10.026087 -10.014812 -9.987691 -9.986789 -9.936720 -9.928029 -9.926798 -9.924739 -9.912416 -9.210417 -9.198516 -9.198445 -9.198421 -7.035814 -7.025466 -7.025386 -7.025204 -7.022780 -7.022175 -7.010284 -7.010229 -7.010074 -7.009834 -7.009771 -7.009459 -1.003329 -0.981460 -0.911653 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97477 1.01002 1.08658 0.93704 1.80226 1.78665 1.79852 0.22726 0.22872 0.22806 0.91732 0.71654 0.86506 0.95524 0.66914 0.89988 0.74388 1.22396 0.97495 1.01109 1.09535 0.91320 1.79821 1.80319 1.78500 0.22772 0.22724 0.22919 0.86511 0.92948 0.69230 0.85165 0.94919 0.58437 0.74388 1.22395 0.97514 1.01036 1.10128 0.90169 1.79389 1.78950 1.80305 0.22790 0.22842 0.22701 0.81194 0.75448 0.93052 0.72455 0.67416 0.92764 0.74388 1.22396 0.97496 1.01103 1.09640 0.91079 1.79229 1.80267 1.79146 0.22832 0.22722 0.22837 0.78829 0.92383 0.77791 0.73501 0.93306 0.69925 1.13254 0.85914 0.97885 0.85616 1.28452 1.05363 1.03899 0.40696 0.23842 0.34716 1.15910 0.83117 0.82051 0.74268 0.96593 1.04794 1.11887 0.13236 0.26977 0.38303 1.15913 0.83114 0.82540 0.72770 0.96073 0.98889 1.17863 0.14870 0.15597 0.47516 1.15976 0.83022 0.89515 0.73303 0.99714 1.06174 0.87168 0.00900 0.14721 0.26892 1.15976 0.83028 0.89065 0.73752 0.96760 1.08090 0.88235 -0.00075 0.23476 0.30095 1.15978 0.83023 0.89304 0.74516 1.14799 0.91501 0.86446 0.28523 -0.12821 0.26412 1.17435 0.81407 0.76505 0.26930 0.82452 0.90304 0.85461 -0.15535 -0.13905 0.08296 1.17439 0.81425 0.78506 0.23320 0.86690 0.88653 0.78714 0.00941 0.22445 0.17572 1.17442 0.81414 0.78197 0.26032 0.88003 0.88682 0.77226 0.10597 -0.16932 0.19423 1.17454 0.81409 0.79195 0.31919 0.87833 0.90737 0.72185 0.11018 0.01090 0.18795 1.17446 0.81436 0.78944 0.15141 0.84016 0.84745 0.80545 0.13956 0.06290 0.13001 1.17445 0.81389 0.73799 0.73771 0.94973 0.75217 0.84074 0.11821 0.03624 0.19523 1.17435 0.81409 0.75402 0.54692 0.95918 0.86445 0.80063 0.08883 0.09511 0.21024 1.17438 0.81410 0.75571 0.51596 0.91290 0.89194 0.81206 0.06574 0.07726 0.19763 1.17441 0.81412 0.75582 0.53610 0.90609 0.90501 0.79446 -0.03602 0.16334 0.20948 1.17481 0.81363 0.69692 1.16917 0.78555 0.84943 0.75743 0.18570 0.17167 0.16892 1.17440 0.81418 0.75531 0.52857 0.93750 0.87347 0.79669 0.12326 0.05731 0.17816 1.17416 0.81430 0.72719 0.71262 0.92491 0.88849 0.93503 0.18760 0.16862 0.21067 0.48563 0.20185 0.48428 0.17246 0.50430 0.18555 0.51098 0.23119 0.51429 0.24886 0.51413 0.24674 0.50719 0.24495 0.50265 0.24613 0.50243 0.24523 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 27 28 29 30 31 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.070912 0.094927 0.150641 0.111311 -0.196366 -0.471337 -0.451472 0.026142 -0.084035 0.023198 0.606505 0.042937 0.299168 0.083646 0.244809 -0.356361 -0.307833 -0.217673 -0.222812 -0.773216 -0.238846 -0.743583 0.312515 0.343262 0.310151 0.257829 0.236850 0.239132 0.247866 0.251221 0.252336 0.00000 1.48385995e+00 -1.53275035e+00 -8.82088285e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7716 -3.8959 -0.2242 5.4271 -144.0418 -148.7174 -156.4221 16.8500 2.2422 -1.8080 5.6853 1.0097 -6.6950 16.8500 2.2422 -1.8080 363.8631 -90.4052 -109.9310 59.8536 -36.0628 -54.2177 43.0325 -29.1509 -45.5476 -7.4912 -13370.2636 -2835.9378 -864.1131 1068.5668 211.0637 722.2894 -45.2520 64.4869 -22.6183 -2716.2970 -2534.6046 -630.4915 -70.6895 5.4189 197.5678 0 -2650.5332707 5.909E-9 4.773E-5 4.2268951,0.7507,-4.9775951,12.527547,1.6670238,-1.3442396 C01 [X(C12H9Cl4N5O1)] 1.4838599 -1.5327504 -0.0882088 @ 0.000005858 0.000009506 -0.000003295 0.000019568 0.000006956 -0.000022206 0.000061775 0.000072528 0.000000111 0.000002653 -0.000000411 -0.000002453 -0.000002399 0.000041215 -0.000028533 0.000121305 -0.000003295 0.000003064 -0.000033318 -0.000069787 -0.000006429 0.000108164 -0.000115360 -0.000004157 -0.000053155 -0.000047089 0.000019869 0.000004366 0.000099263 0.000002912 -0.000075567 0.000084252 -0.000027890 0.000025612 0.000193435 -0.000005686 -0.000065942 -0.000054711 0.000005078 0.000064606 -0.000080519 0.000003978 -0.000075661 -0.000004518 0.000037285 0.000046945 -0.000084682 0.000063814 -0.000001760 -0.000039374 0.000002574 -0.000018088 0.000047516 -0.000034407 -0.000006812 0.000007572 -0.000008414 -0.000115451 -0.000046756 0.000016509 0.000024198 -0.000020038 0.000017596 -0.000100630 0.000078640 -0.000030031 -0.000033049 -0.000012118 -0.000012553 0.000001804 0.000006829 -0.000010257 -0.000000405 0.000005506 -0.000004224 0.000003198 -0.000016138 0.000012333 0.000000620 0.000004151 -0.000002299 0.000001678 0.000001043 -0.000005405 0.000009052 -0.000035190 -0.000000411 0.000031887 -0.000007371 0.000025942 0.000048945 -0.000021056 -0.000002413 371.9732999999998 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035485 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H9Cl4N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9732999999998 0 1 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31300.inp" -scrdir="/scratch/" chk=000035485-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 000035485 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 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000179 0.000057 0.079124 0.026506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.960669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2215.3379981568 270 612 270 96 96 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 31 31 31 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 0 0 0 0 0 371.9732999999998 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.930153 0.000000 8.893375 3.020184 0.000000 10.723055 3.036092 3.011804 0.000000 5.354401 6.359493 4.324442 6.060347 0.000000 3.010090 7.566295 6.140088 7.909889 2.363076 0.000000 4.815523 5.941030 5.061018 6.112767 2.377792 2.322415 0.000000 6.885351 3.725056 2.931396 3.858146 2.950359 4.193649 2.385380 0.000000 6.760631 5.121003 5.271284 5.172312 4.273305 4.626521 2.325414 2.437963 0.000000 8.736335 3.182530 4.071772 3.088448 5.238194 6.308795 4.106429 2.424434 2.416836 0.000000 2.816366 8.647279 6.904246 8.927848 2.997162 1.416992 3.694920 5.373540 6.014576 7.607816 0.000000 6.117146 4.781957 4.294551 4.894624 3.003223 3.627770 1.385545 1.369310 1.375841 2.722095 4.965784 0.000000 8.147753 2.764416 2.816201 2.778909 4.217409 5.532238 3.572304 1.354614 2.715494 1.361669 6.728075 2.283341 0.000000 8.061101 4.395049 5.121036 4.366623 5.204535 5.869077 3.559730 2.755614 1.365995 1.374643 7.242168 2.317989 2.310761 0.000000 4.371589 6.497005 4.973694 6.563415 1.252150 1.397166 1.439860 2.951835 3.690830 5.129017 2.520374 2.524350 4.291867 4.825911 0.000000 1.841038 9.757482 8.191951 10.247119 4.401389 2.441290 4.724999 6.581731 6.972091 8.729761 1.421779 6.053528 7.925690 8.251901 3.772455 0.000000 4.130687 8.895952 6.731736 8.893005 2.925977 2.504607 4.447956 5.709971 6.733994 8.050597 1.422300 5.561900 7.033660 7.864788 3.053442 2.432362 0.000000 2.795951 10.924852 9.165131 11.364917 5.412390 3.747665 6.059459 7.813646 8.335335 10.034567 2.478537 7.374046 9.165151 9.606598 4.990058 1.402122 2.839389 0.000000 4.629225 10.161121 7.880212 10.155879 4.283542 3.776333 5.839451 7.089374 8.134416 9.447212 2.454237 6.971287 8.401704 9.274276 4.459498 2.788214 1.409882 2.442616 0.000000 9.219798 1.873795 1.837243 1.862644 4.942179 6.534797 4.862139 2.478105 4.251050 2.455167 7.578311 3.703535 1.536058 3.706035 5.289711 8.826262 7.676486 9.969370 8.963020 0.000000 4.115931 11.110385 9.025561 11.323357 5.362544 4.270082 6.532260 8.035221 8.852591 10.358655 2.854624 7.773398 9.377508 10.067976 5.267843 2.425377 2.458759 1.414196 1.413056 10.031164 0.000000 9.007048 5.334326 6.490066 5.257224 6.603880 7.082650 4.791832 4.256183 2.466679 2.460501 8.477113 3.703316 3.686071 1.500763 6.143253 9.390563 9.185630 10.767116 10.588306 4.914299 11.316179 0.000000 2.422547 7.724268 6.673070 8.320797 3.239770 1.025831 2.422136 4.487486 4.518426 6.387662 2.068206 3.728098 5.761407 5.800761 2.085733 2.549356 3.378575 3.949688 4.521576 6.873860 4.759384 6.894245 0.000000 4.481374 6.680567 6.046634 6.883363 3.213522 2.535867 1.025107 3.261450 2.389134 4.581470 3.901533 2.023802 4.304956 3.747519 2.135896 4.702608 4.856330 6.071666 6.186318 5.699661 6.711020 4.734617 2.308349 0.000000 4.983374 8.228145 5.879877 7.997554 2.198552 2.740813 4.179507 5.080987 6.342177 7.424713 2.167387 5.107642 6.349844 7.367504 2.749152 3.419606 1.091447 3.930692 2.186225 6.890315 3.452750 8.738096 3.742845 4.762033 0.000000 2.904732 11.784135 10.151465 12.350314 6.441645 4.607549 6.881791 8.724359 9.099991 10.887140 3.460629 8.215387 10.068074 10.392871 5.922841 2.166348 3.932694 1.093461 3.442421 10.911193 2.189709 11.490578 4.622605 6.788348 5.023908 0.000000 5.724035 10.511650 8.015717 10.320060 4.705034 4.662118 6.550315 7.558572 8.787453 9.924154 3.439098 7.579881 8.818543 9.858089 5.128761 3.883017 2.162926 3.436037 1.094826 9.241207 2.177208 11.208676 5.489731 6.986241 2.506727 4.352411 0.000000 4.970512 12.100456 9.937074 12.294331 6.376924 5.364161 7.623449 9.086931 9.943149 11.426915 3.948883 8.857810 10.422212 11.155271 6.346421 3.417536 3.451469 2.174567 2.185954 11.023232 1.094261 12.406511 5.832036 7.796692 4.361066 2.521091 2.520291 0.000000 8.604493 6.279040 7.270088 6.249565 6.772601 6.944784 4.750859 4.763389 2.547875 3.379444 8.336474 3.916816 4.459572 2.149397 6.158674 9.135537 9.155000 10.516889 10.533572 5.813440 11.159550 1.099215 6.651263 4.459763 8.811285 11.174358 11.220227 12.245669 0.000000 9.517987 5.084528 6.737436 5.468801 7.308684 7.715297 5.468976 4.737347 3.207382 2.743958 9.124045 4.341306 4.014604 2.146451 6.822107 9.994455 9.874568 11.383625 11.279163 5.063510 11.976720 1.104431 7.460370 5.441994 9.446605 12.077010 11.919064 13.070504 1.804595 0.000000 9.854144 5.660528 6.730678 5.041764 7.047678 7.776142 5.463466 4.750826 3.189944 2.757722 9.135301 4.333930 4.032414 2.145528 6.736497 10.122794 9.732623 11.474078 11.130162 5.100856 11.937350 1.104722 7.686653 5.460861 9.200790 12.240468 11.679272 13.017790 1.802541 1.770419 0.000000 C12H9Cl4N5O 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 0 0 0 0 0 371.9732999999998 AuxInfo=1/0/N:22,21,19,18,17,14,16,11,13,12,15,20,1,2,3,4,10,9,6,8,7,5/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s1s11;s11;s16;s17;s2s3s4s13;s18s19;s14;s6;s7;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716203 0.0837395 0.0742629 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= 13861 NPrTT= 68381 LenC2= 10520 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.12D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 245 245 246 246 247 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2650.09290345280 -2648.59562455996 1.497278892841 -2649.69030770947 -1.094683149509 -2650.42953605520 -0.739228345730 -2650.43372961072 -0.004193555516 -2650.52643197639 -0.092702365667 -2650.53024163586 -0.003809659477 -2650.53289432831 -0.002652692447 -2650.53303067136 -0.000136343052 -2650.53305932551 -0.000028654152 -2650.53306835041 -0.000009024900 -2650.53331418624 -0.000245835826 -2650.53331367091 0.000000515328 -2650.53331451353 -0.000000842616 -2650.53331483014 -0.000000316613 -2650.53331491755 -0.000000087406 -2650.53331492663 -0.000000009088 -2650.53331492698 -0.000000000347 -2650.53331492701 -0.000000000028 -2650.53331492709 -0.000000000085 -2650.53331493 20 2.641731517311e+03 -1.069214150579e+04 3.184538675399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441513. IVT= 240988 IEndB= 240988 NGot= 939524096 MDV= 270033704 LenX= 270033704 LenY= 269960363 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= 36585 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679210193. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.74D-14 1.04D-09 XBig12= 6.54D+02 1.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.74D-14 1.04D-09 XBig12= 2.28D+02 2.98D+00. 93 vectors produced by pass 2 Test12= 1.74D-14 1.04D-09 XBig12= 1.23D+00 1.71D-01. 93 vectors produced by pass 3 Test12= 1.74D-14 1.04D-09 XBig12= 2.99D-03 4.93D-03. 87 vectors produced by pass 4 Test12= 1.74D-14 1.04D-09 XBig12= 1.05D-06 8.75D-05. 31 vectors produced by pass 5 Test12= 1.74D-14 1.04D-09 XBig12= 1.92D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.04D-09 XBig12= 5.99D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.752 35.095 218.539 -10.442 19.579 130.118 539.970 53.036 427.227 -30.873 62.498 241.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2578.200S Fri May 5 15:19:19 2017 -100.73149 -100.71991 -100.71986 -100.71972 -18.76895 -14.07453 -14.07170 -14.04113 -14.03936 -14.03306 -10.08265 -10.06775 -10.05017 -10.02608 -10.01481 -9.98770 -9.98679 -9.93673 -9.92804 -9.92681 -9.92475 -9.91242 -9.21042 -9.19851 -9.19844 -9.19842 -7.03582 -7.02546 -7.02539 -7.02520 -7.02279 -7.02218 -7.01028 -7.01022 -7.01007 -7.00983 -7.00977 -7.00945 -1.00332 -0.98146 -0.91165 -0.89748 -0.87501 -0.84933 -0.83455 -0.81843 -0.77952 -0.76083 -0.75980 -0.71449 -0.70380 -0.68889 -0.66890 -0.64371 -0.59998 -0.58047 -0.57218 -0.55719 -0.54138 -0.52105 -0.50822 -0.49978 -0.45996 -0.45444 -0.44922 -0.43087 -0.42756 -0.41721 -0.41635 -0.41219 -0.40242 -0.39525 -0.39071 -0.38638 -0.36953 -0.36767 -0.35051 -0.34192 -0.33877 -0.33428 -0.31130 -0.30795 -0.30073 -0.30028 -0.29942 -0.29648 -0.28814 -0.27603 -0.27390 -0.26138 -0.25890 -0.24719 -0.24313 -0.24270 -0.22875 -0.21985 -0.11976 -0.10112 -0.08684 -0.06549 -0.06029 -0.04494 -0.03904 -0.03048 -0.01433 0.02862 0.04595 0.07475 0.08505 0.08729 0.09594 0.11080 0.12056 0.12246 0.12348 0.12888 0.14071 0.15255 0.15898 0.16548 0.16607 0.17385 0.18814 0.19465 0.19979 0.21336 0.22803 0.23324 0.24121 0.24743 0.25091 0.25464 0.25943 0.26432 0.27097 0.28016 0.29176 0.30168 0.30387 0.31327 0.31660 0.31914 0.32841 0.33960 0.34500 0.34954 0.35033 0.35990 0.36583 0.37124 0.37610 0.37738 0.37843 0.39525 0.40242 0.41044 0.41471 0.41909 0.42501 0.42797 0.44014 0.45609 0.47722 0.48737 0.49168 0.49969 0.51605 0.52326 0.52695 0.54434 0.55700 0.56493 0.57594 0.57851 0.58504 0.58908 0.59579 0.60651 0.62435 0.63319 0.64141 0.64585 0.66188 0.66548 0.67831 0.68396 0.69813 0.70550 0.70928 0.72364 0.73242 0.74061 0.74377 0.75418 0.76473 0.78045 0.78431 0.81205 0.82516 0.83503 0.84551 0.86193 0.87495 0.89141 0.90463 0.90871 0.93287 0.94149 0.96754 0.97123 1.00295 1.00922 1.01650 1.03223 1.04803 1.06131 1.08611 1.10465 1.12665 1.13483 1.17254 1.18962 1.23220 1.25876 1.27977 1.32087 1.35531 1.39021 1.41942 1.44982 1.47846 1.68191 5.85073 5.85420 5.85602 5.87892 5.88619 5.88928 5.89011 5.90074 5.90247 5.90386 5.90407 5.91391 8.61857 8.69048 8.74503 8.81934 22.25663 22.36529 22.39407 22.41215 22.42109 22.51553 22.51920 22.55427 22.61199 22.62246 22.64737 22.75015 31.42262 31.45323 31.48026 31.51018 31.52501 41.52186 217.49837 217.56806 217.63110 217.72366 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 27 28 29 30 31 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.070929 0.094907 0.150632 0.111280 -0.196470 -0.471434 -0.451473 0.026067 -0.084154 0.023113 0.606535 0.043121 0.299154 0.083773 0.245050 -0.356429 -0.307891 -0.217631 -0.222840 -0.773148 -0.238816 -0.743609 0.312523 0.343262 0.310168 0.257821 0.236867 0.239124 0.247873 0.251219 0.252336 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 17 18 19 20 21 22 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C -0.070929 0.094907 0.150632 0.111280 -0.196470 -0.158910 -0.108211 0.026067 -0.084154 0.023113 0.606535 0.043121 0.299154 0.083773 0.245050 -0.356429 0.002277 0.040190 0.014028 -0.773148 0.000308 0.007818 0.00000 -1.64534378e+00 1.35768725e+00 -9.33068200e-02 3.23751872e+02 3.50945683e+01 2.18539281e+02 -1.04418649e+01 1.95786159e+01 1.30117968e+02 -1.8657 -0.0028 -0.0021 -0.0013 2.1135 3.8566 13.6974 16.0492 25.7694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6849 15.7774 25.7553 35.6735 54.7331 74.9017 79.3498 88.3652 111.9464 136.9027 159.3283 176.7002 190.1205 208.3142 215.0748 218.0921 225.3217 261.2305 281.0410 292.3363 313.3212 330.7866 369.0696 381.9364 416.3497 438.2311 473.6039 535.4448 541.3981 562.0605 588.9437 603.4395 637.3112 655.2532 660.8401 677.8023 688.9478 719.8306 735.3810 752.0565 761.5136 763.0177 801.7357 830.9914 845.9707 872.0795 906.1895 938.8848 950.8726 975.6484 994.8500 1004.4962 1015.3793 1039.4337 1051.4131 1079.7709 1127.7002 1148.0082 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