Gaussian 09 GINC-KIMIK2063 CBGUSER 000198690 EM64L-G09RevD.01 3-Nov-2017 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 223.61579999999987 0 1 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9795.inp" -scrdir="/scratch/" chk=000198690.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 000198690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 5 6 7 7 8 9 9 10 10 12 12 12 13 13 14 11 3 4 6 8 7 11 12 11 8 9 10 13 15 14 16 17 18 19 14 21 20 1.7386 1.4382 1.4387 1.7277 1.7345 1.4278 1.4265 1.4849 1.2762 1.4056 1.4175 1.4059 1.3883 1.0902 1.3895 1.0971 1.1051 1.1058 1.1062 1.4043 1.0925 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 11 2 5 5 8 2 2 7 7 7 13 8 8 14 1 1 5 5 5 5 17 17 18 9 9 14 10 10 13 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 6 8 6 8 8 11 12 12 11 8 9 9 7 10 10 13 15 15 14 16 16 5 6 6 17 18 19 18 19 19 14 21 21 13 20 20 119.5882 108.9265 109.3992 107.4205 109.5181 100.2246 120.2365 120.9539 118.685 125.6221 120.8587 119.4635 119.6738 124.4542 116.3742 119.1548 119.9557 120.4224 119.6215 121.2365 119.5276 119.2356 114.176 120.0316 125.792 111.1499 111.3327 110.4471 107.9164 109.0192 106.8317 120.6284 119.7396 119.6312 119.334 120.5364 120.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 3 3 4 4 6 6 11 11 12 12 7 7 12 12 7 7 7 11 11 11 2 2 5 5 9 9 5 5 8 8 2 2 7 7 7 7 15 15 8 8 16 16 9 9 21 21 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 7 10 7 10 7 10 8 9 8 9 1 6 1 6 17 18 19 17 18 19 1 5 2 10 2 10 13 15 13 15 14 16 14 16 14 21 14 21 13 20 13 20 10 20 10 20 -128.7939 100.3116 -14.0448 128.6428 -52.867 -98.4963 79.994 14.2529 -167.2569 -11.0983 168.1739 173.013 -7.7147 -167.6377 12.148 8.3433 -171.8709 108.434 -11.9105 -130.4242 -67.5171 172.1384 53.6246 -177.4969 2.7288 -3.7712 177.7776 176.9581 -1.4931 -178.5192 1.2381 0.7618 -179.481 -177.4226 2.7882 1.1519 -178.6373 0.3479 -179.9864 -179.4113 0.2544 -0.0543 179.9116 179.7355 -0.2986 -0.7037 179.3303 179.6303 -0.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5185 LenP2D= 17227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.03D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00558 0.01099 0.01533 0.01766 0.01966 0.02027 0.02055 0.02080 0.02131 0.02141 0.02152 0.02224 0.03868 0.07132 0.07520 0.10699 0.11766 0.14393 0.15338 0.15797 0.15938 0.15991 0.16001 0.16018 0.16058 0.16201 0.17225 0.21067 0.22047 0.22693 0.23858 0.24531 0.25113 0.25697 0.27371 0.29834 0.31815 0.33141 0.33173 0.33253 0.34013 0.34141 0.34532 0.34845 0.35037 0.39611 0.40535 0.42597 0.43513 0.46159 0.46361 0.48956 0.49658 0.67094 0.72078 0.99348 RFO step: Lambda=-6.00073034D-07. 1 2 3 0.00207498 0.00000270 0.00000000 0.00000483 0.00000427 0.00000427 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.52577 3.05236 3.06693 3.65993 3.53285 2.70845 2.63300 2.80448 2.46708 2.67661 2.68474 2.65181 2.66346 2.06570 2.66588 2.06918 2.08795 2.08133 2.07552 2.67367 2.06912 2.06683 2.10091 1.90774 1.91509 1.88710 1.90912 1.70148 2.08329 2.06664 2.12697 1.94997 2.12457 2.11453 2.04341 2.05513 2.07160 2.15448 2.09810 2.09826 2.08641 2.06980 2.08830 2.12508 1.98708 1.98475 2.30927 1.95224 1.89419 1.90983 1.91766 1.89609 1.89298 2.11726 2.07544 2.09024 2.08252 2.09712 2.10351 -2.67173 1.29512 -0.68203 2.62471 -0.58203 -1.31842 1.75802 0.64091 -2.56583 -0.47486 2.62593 2.78469 -0.39770 -2.65095 0.41554 0.36846 -2.84824 1.44221 -0.67629 -2.73899 -1.57832 2.58636 0.52367 -2.95768 0.25893 -0.14662 3.06347 3.03419 -0.03891 -3.08826 0.02263 0.01436 3.12525 -3.04296 0.09750 0.02953 -3.11320 0.01830 3.13643 -3.09281 0.02533 0.00478 3.13941 -3.13565 -0.00102 -0.02822 3.12036 3.13703 0.00242 -0.00001 -0.00023 0.00004 0.00013 0.00014 0.00009 -0.00004 0.00007 -0.00008 -0.00014 0.00008 -0.00008 -0.00005 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00005 0.00002 -0.00007 -0.00001 -0.00003 0.00003 0.00007 0.00010 -0.00017 -0.00008 -0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00004 -0.00003 0.00007 -0.00006 0.00009 -0.00004 -0.00015 0.00012 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00006 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00014 0.00008 0.00023 -0.00013 0.00095 -0.00052 -0.00010 0.00013 -0.00019 -0.00030 0.00001 -0.00028 -0.00006 0.00006 0.00001 0.00003 0.00000 0.00016 0.00006 -0.00015 -0.00003 -0.00008 -0.00002 0.00010 -0.00029 0.00006 -0.00001 0.00020 0.00012 0.00003 -0.00013 0.00005 0.00017 0.00000 -0.00014 -0.00001 -0.00020 0.00022 0.00002 -0.00003 0.00000 -0.00005 0.00008 -0.00003 -0.00036 0.00017 0.00021 -0.00005 -0.00011 0.00009 0.00006 0.00028 -0.00029 0.00001 -0.00014 0.00014 -0.00005 0.00000 0.00005 0.00118 0.00108 0.00098 -0.00135 -0.00097 -0.00162 -0.00124 -0.00147 -0.00109 -0.00053 0.00021 -0.00071 0.00003 -0.00042 -0.00001 -0.00022 0.00019 0.00176 0.00178 0.00214 0.00156 0.00158 0.00194 0.00012 -0.00028 0.00140 0.00101 0.00069 0.00031 -0.00095 -0.00105 -0.00024 -0.00035 -0.00047 -0.00054 -0.00008 -0.00015 -0.00005 0.00018 0.00006 0.00028 -0.00021 -0.00020 -0.00014 -0.00013 0.00028 0.00027 0.00006 0.00005 -0.00003 -0.00035 0.00002 0.00105 0.00035 0.00028 0.00009 0.00019 -0.00003 -0.00019 0.00017 -0.00013 -0.00004 -0.00005 0.00009 -0.00007 -0.00010 0.00001 0.00005 -0.00003 0.00001 0.00001 0.00036 0.00031 -0.00026 -0.00019 -0.00020 -0.00011 0.00010 0.00037 -0.00042 -0.00075 -0.00028 0.00022 0.00003 -0.00033 0.00008 0.00027 -0.00018 -0.00021 0.00038 -0.00031 0.00052 -0.00021 -0.00030 0.00034 -0.00009 0.00000 0.00003 -0.00010 -0.00003 0.00003 0.00007 0.00003 0.00007 -0.00010 0.00019 -0.00009 -0.00009 -0.00117 -0.00173 -0.00141 0.00125 0.00160 0.00136 0.00170 0.00104 0.00138 -0.00139 -0.00237 -0.00188 -0.00287 0.00156 0.00077 0.00213 0.00133 0.00202 0.00204 0.00199 0.00148 0.00150 0.00145 -0.00009 0.00073 0.00019 -0.00016 0.00113 0.00078 0.00035 0.00041 -0.00060 -0.00053 -0.00073 -0.00025 -0.00039 0.00009 0.00004 -0.00008 -0.00001 -0.00013 -0.00020 0.00005 -0.00068 -0.00044 0.00037 0.00012 0.00049 0.00024 0.00011 -0.00026 0.00025 0.00092 0.00131 -0.00024 -0.00001 0.00031 -0.00022 -0.00049 0.00018 -0.00042 -0.00010 0.00000 0.00010 -0.00004 -0.00010 0.00017 0.00011 -0.00018 -0.00003 -0.00007 0.00034 0.00040 -0.00055 -0.00013 -0.00021 0.00011 0.00023 0.00040 -0.00055 -0.00069 -0.00010 0.00021 -0.00011 -0.00032 -0.00013 0.00049 -0.00015 -0.00024 0.00038 -0.00036 0.00060 -0.00024 -0.00066 0.00051 0.00012 -0.00005 -0.00007 -0.00001 0.00003 0.00032 -0.00022 0.00003 -0.00007 0.00004 0.00013 -0.00009 -0.00004 0.00000 -0.00065 -0.00043 -0.00010 0.00062 -0.00027 0.00045 -0.00043 0.00030 -0.00192 -0.00216 -0.00259 -0.00284 0.00114 0.00076 0.00191 0.00153 0.00378 0.00382 0.00414 0.00303 0.00307 0.00339 0.00003 0.00045 0.00159 0.00086 0.00182 0.00109 -0.00060 -0.00064 -0.00084 -0.00088 -0.00120 -0.00080 -0.00047 -0.00006 -0.00001 0.00010 0.00005 0.00015 -0.00041 -0.00016 -0.00082 -0.00057 0.00065 0.00039 0.00055 0.00029 3.52588 3.05210 3.06718 3.66085 3.53416 2.70820 2.63298 2.80479 2.46686 2.67612 2.68492 2.65139 2.66336 2.06571 2.66598 2.06915 2.08785 2.08150 2.07563 2.67349 2.06910 2.06676 2.10125 1.90814 1.91455 1.88697 1.90891 1.70160 2.08352 2.06703 2.12642 1.94928 2.12447 2.11473 2.04329 2.05481 2.07147 2.15498 2.09796 2.09803 2.08680 2.06944 2.08890 2.12485 1.98643 1.98526 2.30939 1.95219 1.89411 1.90982 1.91770 1.89641 1.89276 2.11730 2.07537 2.09028 2.08266 2.09703 2.10348 -2.67172 1.29447 -0.68245 2.62461 -0.58141 -1.31869 1.75848 0.64048 -2.56554 -0.47678 2.62377 2.78210 -0.40054 -2.64981 0.41630 0.37036 -2.84671 1.44599 -0.67247 -2.73485 -1.57529 2.58944 0.52706 -2.95765 0.25938 -0.14503 3.06433 3.03601 -0.03782 -3.08886 0.02199 0.01352 3.12437 -3.04416 0.09670 0.02906 -3.11326 0.01829 3.13653 -3.09276 0.02548 0.00437 3.13925 -3.13647 -0.00159 -0.02757 3.12075 3.13757 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000052 0.009706 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.838703e-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 1 2 2 2 2 5 5 5 6 7 7 8 9 9 10 10 12 12 12 13 13 14 11 3 4 6 8 7 11 12 11 8 9 10 13 15 14 16 17 18 19 14 21 20 1.8658 1.6152 1.623 1.9368 1.8695 1.4332 1.3933 1.4841 1.3055 1.4164 1.4207 1.4033 1.4094 1.0931 1.4107 1.095 1.1049 1.1014 1.0983 1.4148 1.0949 1.0937 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 3 3 3 4 4 6 7 7 11 2 5 5 8 2 2 7 7 7 13 8 8 14 1 1 5 5 5 5 17 17 18 9 9 14 10 10 13 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 6 8 6 8 8 11 12 12 11 8 9 9 7 10 10 13 15 15 14 16 16 5 6 6 17 18 19 18 19 19 14 21 21 13 20 20 120.3732 109.3053 109.7267 108.1229 109.3847 97.4878 119.364 118.4096 121.8663 111.7249 121.729 121.1535 117.0785 117.7503 118.6937 123.4429 120.2125 120.2216 119.5427 118.591 119.6506 121.7584 113.8514 113.718 132.3112 111.8551 108.529 109.4252 109.8739 108.638 108.4597 121.3102 118.9141 119.7621 119.3199 120.1564 120.5225 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 4 8 3 3 4 4 6 6 11 11 12 12 7 7 12 12 7 7 7 11 11 11 2 2 5 5 9 9 5 5 8 8 2 2 7 7 7 7 15 15 8 8 16 16 9 9 21 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 11 11 11 7 10 7 10 7 10 8 9 8 9 1 6 1 6 17 18 19 17 18 19 1 5 2 10 2 10 13 15 13 15 14 16 14 16 14 21 14 21 13 20 13 20 10 20 10 -153.0788 74.2048 -39.0772 150.3848 -33.348 -75.54 100.7272 36.7214 -147.0115 -27.2075 150.4549 159.5512 -22.7865 -151.8881 23.8087 21.111 -163.1921 82.6324 -38.7487 -156.9324 -90.4311 148.1878 30.0041 -169.4629 14.8359 -8.4005 175.5239 173.8463 -2.2293 -176.9444 1.2967 0.8226 179.0637 -174.3486 5.5861 1.6921 -178.3732 1.0483 179.7044 -177.2047 1.4513 0.2736 179.875 -179.6596 -0.0582 -1.6169 178.7833 179.7384 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.61579999999987 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289635 0.000000 5.099890 1.438245 0.000000 4.933396 1.438686 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22398 0.97502 1.00909 1.10258 0.90228 1.78702 1.79972 1.80126 0.22795 0.22667 0.22736 0.72988 0.89428 0.90510 0.60986 0.83474 0.93322 0.74090 1.22758 0.97495 1.00620 1.14676 0.42395 1.79863 1.79975 1.80132 0.20882 0.20827 0.20711 0.73514 0.74415 0.76596 0.50927 0.42399 0.25058 1.13255 0.85901 0.96184 1.01486 1.20468 1.12727 1.07518 0.44969 0.35065 0.33254 1.13256 0.85901 0.96174 1.01186 1.20978 1.21015 0.98580 0.44926 0.41305 0.27400 1.15915 0.83111 0.81558 0.72796 0.94549 0.95808 1.17552 0.07310 0.11350 0.41830 1.15968 0.83030 0.86789 0.80763 1.02501 0.98224 0.95707 0.22025 0.06980 0.29752 1.17437 0.81393 0.76596 0.29696 0.83323 0.93052 0.81677 -0.13319 -0.24497 0.19498 1.17412 0.81383 0.74094 0.55515 0.91931 0.89599 0.88611 0.10607 -0.06886 0.23403 1.17430 0.81407 0.75092 0.51746 0.91487 0.93431 0.79714 0.04308 0.13024 0.25093 1.17438 0.81401 0.75846 0.52894 0.90640 0.96891 0.74314 -0.07912 0.17704 0.20426 1.17438 0.81435 0.77754 0.38696 0.82929 0.89462 0.83522 0.05978 0.09445 0.20852 1.17424 0.81437 0.73145 0.72315 0.96888 0.75576 0.96424 0.20130 0.07148 0.21853 1.17441 0.81408 0.75914 0.53403 0.93767 0.93747 0.73814 0.07505 0.03605 0.22513 1.17436 0.81415 0.75513 0.51773 0.94715 0.91427 0.76810 0.12431 -0.01718 0.23478 0.51680 0.25938 0.50944 0.21888 0.50744 0.22905 0.51189 0.25874 0.50628 0.22666 0.51586 0.23330 0.51551 0.24142 3.7599 8.2600 0.0113 9.0755 -88.0160 -96.8093 -103.6167 -7.6633 -0.8879 1.4400 8.1314 -0.6620 -7.4694 -7.6633 -0.8879 1.4400 129.2362 78.4125 1.2447 38.9409 13.9691 2.3480 20.1389 18.0956 6.3044 -1.2481 -2139.1199 -1607.5714 -244.9851 66.4883 -48.5302 54.5009 6.9725 -31.0621 17.4305 -598.0353 -441.3487 -348.7897 4.3921 -10.4629 14.4669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.61579999999987 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459462 0.000000 5.565672 1.615241 0.000000 4.981031 1.622951 2.809617 0.000000 2.743132 3.078685 4.511981 3.563073 0.000000 2.673005 1.936754 2.903185 2.887982 2.468744 0.000000 4.044498 2.822610 4.080142 3.516721 1.433247 3.022586 0.000000 4.741183 1.869503 2.853515 2.853614 2.489100 2.861771 1.416403 0.000000 5.039229 4.135830 5.243684 4.757828 2.485840 4.397729 1.420703 2.420047 0.000000 6.081860 2.825489 3.199793 3.749516 3.790456 4.121099 2.483173 1.403278 2.838430 0.000000 1.865756 2.706888 3.977148 3.374343 1.393321 1.305523 2.440082 2.917396 3.694903 4.289458 0.000000 3.013298 4.481106 5.972695 4.654289 1.484065 3.766597 2.506114 3.797480 2.918446 4.975928 2.515376 0.000000 6.316629 4.640210 5.441072 5.330820 3.770485 5.304175 2.453606 2.775103 1.409444 2.438588 4.846478 4.319916 0.000000 6.768446 4.138019 4.594994 4.934173 4.291596 5.204703 2.859760 2.419515 2.461895 1.410723 5.097279 5.185830 1.414846 0.000000 5.035999 5.005787 6.206994 5.523174 2.727117 4.966983 2.185569 3.421487 1.093123 3.931012 4.030805 2.589415 2.168132 3.444443 0.000000 6.737518 2.927254 2.772163 3.852024 4.652614 4.481359 3.461143 2.165276 3.932939 1.094965 4.925762 5.928620 3.444893 2.194345 5.025565 0.000000 3.181635 5.228302 6.605250 5.620912 2.155009 4.342363 2.991924 4.361785 3.065429 5.432047 3.064654 1.104896 4.438584 5.461104 2.455080 6.434360 0.000000 4.072463 4.788071 6.324132 4.734758 2.110537 4.481058 2.637501 3.911152 2.727931 4.928532 3.345769 1.101390 4.020987 4.971470 2.328817 5.913747 1.805892 0.000000 2.658533 4.820415 6.344653 4.781044 2.119655 3.879661 3.387032 4.525483 3.984305 5.804273 2.651816 1.098319 5.375675 6.160248 3.677556 6.679326 1.789626 1.784776 0.000000 7.834378 4.999766 5.215096 5.773857 5.384967 6.188345 3.953418 3.415983 3.451268 2.176371 6.161764 6.252051 2.183997 1.093721 4.343155 2.536531 6.487541 5.986077 7.238602 0.000000 7.138043 5.734484 6.506408 6.375065 4.645420 6.341905 3.438269 3.870014 2.162804 3.431148 5.796424 4.950981 1.094933 2.176850 2.477958 4.355580 4.913441 4.548534 6.031874 2.513862 0.000000 0.7240420 0.4969372 0.3341067 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= 167 167 167 167 167 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5158 LenP2D= 17037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1425.42106174100 -1424.12156427625 1.299497464752 -1425.33070241156 -1.209138135308 -1425.86573564402 -0.535033232467 -1425.89930125606 -0.033565612039 -1425.95928089355 -0.059979637490 -1425.96374629696 -0.004465403409 -1425.96564517219 -0.001898875232 -1425.96577179780 -0.000126625601 -1425.96578169472 -0.000009896927 -1425.96578633194 -0.000004637215 -1425.96585921614 -0.000072884204 -1425.96585927082 -0.000000054680 -1425.96585922541 0.000000045416 -1425.96585951943 -0.000000294021 -1425.96585954275 -0.000000023322 -1425.96585954338 -0.000000000629 -1425.96585954346 -0.000000000083 -1425.96585954350 -0.000000000040 -1425.96585954350 0.000000000007 -1425.96585954 20 1.422765764868e+03 -5.661670344918e+03 1.663460966655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47925511e+00 3.24975206e+00 4.43121274e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035818707 0.013217116 -0.005769981 -0.016323012 0.131259635 -0.023489681 0.021331609 -0.123945079 -0.145044805 -0.012278027 -0.071238934 0.182508301 -0.013599166 0.003798205 -0.000995758 -0.042771064 -0.000651948 -0.014133332 -0.017178488 0.012539523 0.002374250 0.046815653 0.033697209 -0.004990534 -0.004284559 0.002979282 0.000484345 0.001634993 -0.015115363 -0.001056989 0.050875926 0.009456845 0.012230566 0.001428678 0.006874801 0.002660788 0.010448489 0.004172361 0.000223935 0.009543553 0.000690247 -0.000561256 0.002689238 -0.000853644 -0.001949546 -0.001703675 0.000385284 -0.000076129 0.000242050 -0.000208156 0.001003578 -0.005878033 -0.005424927 -0.000285192 0.001036727 -0.001455447 -0.002883491 0.003015376 -0.001829822 -0.000086287 0.000772436 0.001652811 -0.000162782 0.182508301 0.040715423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.04801863444 -1426.04803519890 -0.000016564461 -1426.04803239046 0.000002808441 -1426.04803554000 -0.000003149542 -1426.04803575194 -0.000000211942 -1426.04803577702 -0.000000025077 -1426.04803578454 -0.000000007524 -1426.04803578639 -0.000000001848 -1426.04803578652 -0.000000000130 -1426.04803578656 -0.000000000034 -1426.04803578653 0.000000000031 -1426.04803579 11 1.421095213154e+03 -5.584955008145e+03 1.626583551971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 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 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 -100.732301 -88.313977 -18.783219 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0.519997 0.537038 0.554125 0.564052 0.573680 0.593204 0.606786 0.618390 0.618699 0.638499 0.657043 0.668088 0.669109 0.691984 0.714219 0.734398 0.755943 0.761160 0.780814 0.800803 0.843112 0.854071 0.876319 0.897667 0.915317 0.945602 0.954373 0.967756 1.022669 1.048062 1.054430 1.069296 1.106412 1.117867 1.159871 1.227338 1.257943 1.307404 1.381715 1.417660 1.465899 1.543379 5.052189 5.066894 5.114633 5.853796 5.880128 5.896751 7.367229 8.759060 22.237014 22.369507 22.502365 22.506193 22.534744 22.615387 22.636777 22.735286 31.464830 31.471681 41.407736 41.427714 191.611000 217.650713 137.016863 121.098117 29.118383 29.118833 22.046408 22.045692 15.958028 15.955975 15.951701 15.957199 15.954646 15.954540 15.955683 15.955808 21.398560 18.406758 20.479268 20.497653 20.498426 17.469391 17.473932 17.477329 2.490733 2.009865 2.867490 2.063191 1.662326 2.708004 1.869334 1.786408 1.723647 2.289676 1.827290 1.645741 1.612047 1.719601 1.583849 1.595666 1.533737 1.714891 1.432880 1.315388 2.060977 2.200505 1.287396 1.433203 1.407206 1.344728 1.431837 2.110263 1.664915 2.327751 1.666370 1.719790 2.225569 2.262048 2.015962 2.246195 1.901930 3.151590 1.871897 1.788115 2.244586 2.653262 2.673833 2.797318 2.569458 1.924816 2.009672 1.300360 1.522538 1.326322 1.306446 1.305736 1.288500 1.318167 1.922491 1.292418 1.697379 1.251130 1.661865 1.335459 1.620676 1.350611 1.613698 1.759828 1.528058 1.821733 1.455317 1.924918 1.863998 1.650088 1.816037 2.007512 1.823121 1.731610 1.714535 1.877167 2.143632 2.025706 1.859294 2.315536 2.376665 2.566091 2.083114 2.509910 2.768839 2.259222 2.546448 2.368164 3.326820 2.207251 2.308379 2.374111 2.358215 2.214992 2.860344 2.496985 2.989603 2.727532 2.727285 2.723519 2.602469 2.706709 2.609688 2.469463 2.998302 2.734038 2.866880 2.884450 2.899455 3.026099 2.957260 3.000164 2.720880 2.751391 3.457925 2.986927 2.813724 2.933954 2.854949 2.799097 3.172441 3.946157 4.848690 3.176847 3.957569 4.663713 13.882180 13.845603 13.844013 16.516359 16.577506 16.514415 29.747359 34.829559 57.408150 57.400325 57.404704 57.396993 57.404703 57.394531 57.400313 57.384313 80.068993 80.068422 105.855931 105.854194 495.394678 561.887435 1.421095213154D+03 PT1475.300S Fri Nov 3 09:25:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O N N C C C C C C C C H H H H H H H 0.066119 1.026681 -0.508272 -0.507192 -0.217795 -0.217408 0.551435 -0.256712 -0.327336 -0.196407 -0.075112 -0.623400 -0.231173 -0.232791 0.223822 0.271684 0.263513 0.229373 0.267057 0.250847 0.243066 0.00000 -14.04823 -10.06085 -10.01162 -9.98105 -9.97164 -9.95734 -9.95633 -9.95361 -9.94836 -9.21089 -7.90541 -7.03693 -7.02318 -7.02234 -5.92502 -5.92379 -5.92251 -0.99397 -0.95615 -0.89552 -0.86716 -0.82805 -0.78550 -0.74156 -0.72871 -0.69323 -0.65729 -0.62128 -0.58883 -0.54884 -0.51596 -0.50333 -0.46978 -0.46268 -0.45081 -0.44216 -0.43595 -0.41954 -0.41367 -0.40000 -0.38440 -0.37296 -0.37055 -0.35894 -0.31405 -0.30652 -0.30196 -0.28421 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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 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 -100.73230 -88.31398 -18.78322 -18.78014 -14.10521 -14.04823 -10.06085 -10.01162 -9.98105 -9.97164 -9.95734 -9.95633 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74387 1.22396 0.97522 1.00990 1.09944 0.91583 1.78879 1.79792 1.79977 0.22852 0.22753 0.22791 0.74359 0.86286 0.88092 0.70281 0.84981 0.92684 0.74105 1.22734 0.97817 1.00486 1.13832 0.63313 1.79750 1.79675 1.79639 0.20966 0.20882 0.20831 0.70052 0.69924 0.70102 0.51540 0.41137 0.32125 1.13290 0.85883 0.98583 1.01474 1.18667 0.93903 1.12702 0.48207 0.33453 0.43286 1.13290 0.85886 0.98373 1.01658 1.19411 1.23923 0.81503 0.48202 0.49579 0.27710 1.15912 0.83114 0.81462 0.71434 0.94545 0.99752 1.14972 0.04196 0.13542 0.36238 1.16029 0.82971 0.92023 0.87864 0.90269 0.93170 0.92423 0.24485 0.09324 0.27995 1.17437 0.81400 0.76403 0.29828 0.82701 0.92579 0.82394 -0.12454 -0.24339 0.19225 1.17436 0.81382 0.74120 0.61701 0.87830 0.85535 0.86456 0.10522 -0.03650 0.24053 1.17435 0.81408 0.75243 0.53535 0.90761 0.93503 0.78418 -0.00903 0.15486 0.25202 1.17440 0.81405 0.75870 0.54627 0.89480 0.97083 0.74435 -0.03928 0.16440 0.20506 1.17451 0.81425 0.77646 0.42608 0.80786 0.87780 0.81493 0.11975 0.07587 0.20084 1.17425 0.81436 0.73546 0.72189 0.98055 0.77227 0.93605 0.22947 0.08163 0.19199 1.17443 0.81411 0.75844 0.54201 0.92639 0.93229 0.74059 0.07074 0.03040 0.22622 1.17440 0.81416 0.75652 0.53330 0.93930 0.90708 0.76120 0.13324 -0.02667 0.23540 0.51450 0.22501 0.50666 0.20845 0.50905 0.23860 0.50993 0.23899 0.50713 0.22311 0.51284 0.23609 0.51376 0.24433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O N N C C C C C C C C H H H H H H H -0.005515 0.910874 -0.494479 -0.495365 -0.151664 -0.165549 0.548263 -0.253863 -0.300871 -0.233576 -0.088347 -0.637917 -0.215614 -0.227931 0.260493 0.284885 0.252352 0.251081 0.269760 0.251073 0.241909 0.00000 1.89329130e+00 3.06541988e+00 -3.36776757e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8123 7.7915 -0.0856 9.1582 -89.4937 -97.0824 -104.7024 -6.6472 -2.7368 3.0495 7.5991 0.0104 -7.6096 -6.6472 -2.7368 3.0495 138.8570 73.7314 12.8948 40.2138 9.5861 7.9307 27.1265 12.8220 13.1101 -4.9960 -2154.3239 -1677.3704 -383.3579 78.9916 -119.2885 66.5094 55.1068 -65.9850 83.0989 -605.8319 -473.4272 -355.4249 21.9355 -31.1743 11.8324 0 -1426.0480358 4.325E-9 9.214E-5 5.6497753,0.007769,-5.6575442,-4.9420376,-2.0347643,2.2672056 C01 [X(C8H7Cl1N2O2S1)] 1.8932913 3.0654199 -0.0336777 @ 0.000045203 0.000053295 0.000017775 -0.000008582 -0.000372356 -0.000085360 0.000006049 0.000213609 0.000092776 0.000002872 0.000027680 0.000047987 0.000001701 -0.000072751 -0.000048442 -0.000104183 0.000116728 -0.000029370 0.000061995 -0.000201608 0.000032694 0.000205402 0.000284588 -0.000004175 0.000153748 0.000096119 -0.000064906 -0.000157257 -0.000124504 0.000042619 -0.000039050 -0.000100279 -0.000009377 -0.000094650 0.000061305 -0.000001127 -0.000035210 -0.000041194 -0.000001572 -0.000023839 0.000076394 -0.000004223 -0.000049104 -0.000023688 -0.000005501 0.000062757 0.000035005 -0.000015294 -0.000008408 -0.000024123 0.000011465 0.000015000 0.000008884 0.000012773 -0.000029368 -0.000018604 0.000016081 -0.000004971 0.000010302 0.000011040 -0.000000105 -0.000004805 -0.000015864 223.61579999999987 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000198690 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.61579999999987 0 1 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10358.inp" -scrdir="/scratch/" chk=000198690-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 000198690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000412 0.000090 0.032531 0.011801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.369490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.2282197876 170 388 170 59 59 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 21 21 21 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 0 223.61579999999987 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459462 0.000000 5.565672 1.615241 0.000000 4.981031 1.622951 2.809617 0.000000 2.743132 3.078685 4.511981 3.563073 0.000000 2.673005 1.936754 2.903184 2.887983 2.468744 0.000000 4.044499 2.822609 4.080141 3.516721 1.433248 3.022586 0.000000 4.741183 1.869502 2.853515 2.853613 2.489100 2.861771 1.416402 0.000000 5.039229 4.135830 5.243683 4.757828 2.485840 4.397729 1.420703 2.420047 0.000000 6.081861 2.825489 3.199793 3.749516 3.790456 4.121099 2.483173 1.403278 2.838431 0.000000 1.865756 2.706888 3.977148 3.374343 1.393321 1.305523 2.440082 2.917396 3.694902 4.289458 0.000000 3.013299 4.481106 5.972695 4.654289 1.484065 3.766598 2.506115 3.797480 2.918446 4.975928 2.515376 0.000000 6.316629 4.640209 5.441071 5.330819 3.770484 5.304175 2.453605 2.775102 1.409444 2.438587 4.846477 4.319915 0.000000 6.768446 4.138018 4.594994 4.934172 4.291597 5.204703 2.859759 2.419515 2.461895 1.410723 5.097279 5.185829 1.414846 0.000000 5.035999 5.005786 6.206993 5.523173 2.727116 4.966983 2.185569 3.421486 1.093122 3.931012 4.030804 2.589414 2.168132 3.444443 0.000000 6.737519 2.927253 2.772163 3.852024 4.652615 4.481359 3.461142 2.165277 3.932939 1.094965 4.925761 5.928620 3.444893 2.194345 5.025565 0.000000 3.181635 5.228301 6.605250 5.620911 2.155009 4.342364 2.991924 4.361785 3.065428 5.432047 3.064653 1.104896 4.438584 5.461104 2.455079 6.434360 0.000000 4.072463 4.788071 6.324132 4.734757 2.110537 4.481058 2.637502 3.911151 2.727930 4.928532 3.345769 1.101390 4.020986 4.971469 2.328816 5.913746 1.805891 0.000000 2.658533 4.820415 6.344653 4.781044 2.119655 3.879662 3.387033 4.525482 3.984305 5.804273 2.651817 1.098320 5.375675 6.160248 3.677555 6.679327 1.789626 1.784776 0.000000 7.834378 4.999765 5.215096 5.773856 5.384966 6.188345 3.953417 3.415983 3.451269 2.176371 6.161764 6.252051 2.183997 1.093721 4.343155 2.536531 6.487540 5.986076 7.238602 0.000000 7.138043 5.734483 6.506407 6.375064 4.645420 6.341905 3.438268 3.870014 2.162804 3.431148 5.796423 4.950981 1.094933 2.176850 2.477958 4.355580 4.913440 4.548533 6.031874 2.513862 0.000000 C8H7ClN2O2S 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 0 223.61579999999987 AuxInfo=1/0/N:12,13,14,9,10,7,8,11,1,6,5,3,4,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21ClSO1O1NN2C3C3C3C3C3CC3C3HHHHHHH/rB:;s2;s2;;s2;s5;s2s7;s7;s8;s1s5s6;s5;s9;s10s13;s9;s10;s12;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7240421 0.4969372 0.3341067 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= 5671 NPrTT= 28279 LenC2= 5158 LenP2D= 17037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1425.46615624943 -1423.14707830043 2.319077948996 -1424.86498556420 -1.717907263769 -1425.45165568625 -0.586670122051 -1425.88487405286 -0.433218366606 -1425.94485013237 -0.059976079514 -1426.01056704062 -0.065716908247 -1426.04403996109 -0.033472920471 -1426.04696981350 -0.002929852408 -1426.04790675296 -0.000936939462 -1426.04795261124 -0.000045858281 -1426.04797573483 -0.000023123589 -1426.04798061618 -0.000004881353 -1426.04803630009 -0.000055683903 -1426.04803617516 0.000000124930 -1426.04803625300 -0.000000077843 -1426.04803646987 -0.000000216868 -1426.04803668834 -0.000000218470 -1426.04803669762 -0.000000009287 -1426.04803669824 -0.000000000621 -1426.04803669833 -0.000000000088 -1426.04803669835 -0.000000000022 -1426.04803669838 -0.000000000025 -1426.04803670 23 1.421095327397e+03 -5.584955262119e+03 1.626583678236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 402653184 MDV= 296905197 LenX= 296905197 LenY= 296875856 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146888. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.92D-15 1.52D-09 XBig12= 5.41D+02 9.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.92D-15 1.52D-09 XBig12= 2.55D+02 3.05D+00. 63 vectors produced by pass 2 Test12= 9.92D-15 1.52D-09 XBig12= 1.17D+00 1.83D-01. 63 vectors produced by pass 3 Test12= 9.92D-15 1.52D-09 XBig12= 1.57D-03 6.21D-03. 55 vectors produced by pass 4 Test12= 9.92D-15 1.52D-09 XBig12= 5.90D-07 8.59D-05. 14 vectors produced by pass 5 Test12= 9.92D-15 1.52D-09 XBig12= 7.36D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 9.92D-15 1.52D-09 XBig12= 1.19D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.744 -5.248 158.077 3.375 -2.771 82.365 415.064 -49.706 357.020 5.950 -14.968 207.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.800S Fri Nov 3 09:29:18 2017 -100.73231 -88.31397 -18.78322 -18.78013 -14.10521 -14.04822 -10.06085 -10.01162 -9.98105 -9.97164 -9.95734 -9.95633 -9.95362 -9.94836 -9.21089 -7.90540 -7.03694 -7.02318 -7.02235 -5.92501 -5.92378 -5.92251 -0.99397 -0.95615 -0.89552 -0.86715 -0.82804 -0.78551 -0.74156 -0.72871 -0.69323 -0.65729 -0.62128 -0.58883 -0.54884 -0.51596 -0.50333 -0.46978 -0.46268 -0.45081 -0.44217 -0.43595 -0.41954 -0.41367 -0.40000 -0.38440 -0.37296 -0.37055 -0.35894 -0.31404 -0.30652 -0.30197 -0.28421 -0.27891 -0.26385 -0.25432 -0.25022 -0.24836 -0.23497 -0.12747 -0.09680 -0.08810 -0.07362 -0.05267 -0.02452 -0.00835 0.01493 0.04432 0.06727 0.07109 0.07785 0.09561 0.10805 0.12015 0.12257 0.14938 0.16244 0.18024 0.18829 0.19047 0.21762 0.22102 0.22729 0.24696 0.26825 0.27608 0.28474 0.29008 0.30285 0.31969 0.32504 0.32904 0.33685 0.34219 0.36059 0.36912 0.37487 0.38069 0.39430 0.39683 0.41046 0.44010 0.44624 0.45550 0.47804 0.49061 0.52000 0.53706 0.55413 0.56407 0.57368 0.59319 0.60679 0.61840 0.61870 0.63851 0.65703 0.66812 0.66911 0.69198 0.71422 0.73442 0.75596 0.76117 0.78081 0.80083 0.84311 0.85409 0.87633 0.89767 0.91531 0.94560 0.95436 0.96776 1.02267 1.04807 1.05444 1.06930 1.10639 1.11787 1.15988 1.22736 1.25793 1.30740 1.38170 1.41766 1.46587 1.54338 5.05221 5.06693 5.11464 5.85377 5.88012 5.89671 7.36725 8.75906 22.23701 22.36951 22.50236 22.50619 22.53474 22.61539 22.63678 22.73529 31.46484 31.47168 41.40774 41.42772 191.61101 217.65071 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 Cl S O O N N C C C C C C C C H H H H H H H -0.005496 0.910945 -0.494484 -0.495405 -0.151633 -0.165622 0.548364 -0.253870 -0.300891 -0.233554 -0.088311 -0.637997 -0.215640 -0.227991 0.260461 0.284859 0.252379 0.251093 0.269788 0.251091 0.241916 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 Cl S O O N N C C C C C C C C -0.005496 0.910945 -0.494484 -0.495405 -0.151633 -0.165622 0.548364 -0.253870 -0.040431 0.051304 -0.088311 0.135263 0.026276 0.023100 0.00000 -7.93408415e-01 -3.51316319e+00 1.01004354e-01 1.90743967e+02 -5.24765105e+00 1.58077372e+02 3.37503035e+00 -2.77065951e+00 8.23651269e+01 -7.4162 -0.0027 -0.0017 -0.0015 2.4352 3.2126 55.6949 86.4806 102.6946 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 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