Gaussian 09 GINC-KIMIK2028 CBGUSER 000008856 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.93536999999998 0 1 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1112.inp" -scrdir="/scratch/" chk=000008856.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 000008856 1 2 3 4 5 6 7 8 9 10 11 127 16 16 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 4 5 5 5 6 11 6 5 6 7 8 9 10 2.1354 1.359 0.9811 1.223 1.5263 1.5118 1.0961 1.0961 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 111.8572 111.7729 110.2579 110.1987 107.9312 107.7908 108.7928 110.7054 109.5909 109.444 110.0917 110.1246 106.8018 123.0874 111.4201 125.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3 0.0055 -179.9924 178.7589 -59.9129 57.5932 -61.1881 60.1402 177.6462 58.9227 -179.7491 -62.2431 -178.7932 1.2089 59.7987 -120.1991 -57.5519 122.4502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 1035 NPrTT= 5076 LenC2= 1027 LenP2D= 4003. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 5.25D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00608 0.00986 0.02235 0.04155 0.04238 0.05329 0.05636 0.09258 0.12699 0.12821 0.15999 0.16150 0.16409 0.21983 0.22525 0.24605 0.25994 0.30599 0.31289 0.34113 0.34114 0.34119 0.34465 0.48025 0.51239 0.91981 RFO step: Lambda=-3.24457388D-06. 1 2 3 0.00209680 0.00000257 0.00000000 0.00000231 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4.18440 2.64392 1.88271 2.36469 2.89588 2.87523 2.08944 2.08902 2.07626 2.07630 1.91222 1.93764 1.94421 1.94559 1.89156 1.89277 1.84879 1.92763 1.83906 1.83948 1.96574 1.96582 1.91771 2.13843 1.93220 2.21256 0.00143 -3.14009 -3.14049 -1.08960 1.09122 -1.03066 1.02023 -3.08214 1.03038 3.08128 -1.02109 -3.12959 0.01209 1.01301 -2.12850 -0.98647 2.15521 -0.00022 0.00016 -0.00034 -0.00145 -0.00004 -0.00029 -0.00010 -0.00008 -0.00001 -0.00001 -0.00011 0.00015 -0.00003 -0.00004 -0.00008 -0.00009 0.00008 -0.00014 -0.00002 -0.00005 0.00013 0.00015 -0.00010 0.00011 -0.00019 0.00008 -0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00008 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00107 0.00033 0.00003 -0.00013 -0.00030 -0.00022 -0.00006 -0.00006 -0.00017 -0.00017 -0.00031 0.00025 0.00002 -0.00003 -0.00013 -0.00013 0.00000 -0.00012 -0.00027 -0.00031 0.00013 0.00014 0.00038 -0.00033 0.00017 0.00016 0.00001 -0.00004 0.00030 -0.00003 0.00069 0.00032 -0.00002 0.00070 0.00032 -0.00002 0.00070 -0.00007 -0.00012 -0.00017 -0.00022 -0.00004 -0.00009 -0.00158 0.00034 -0.00066 -0.00149 0.00007 -0.00081 -0.00027 -0.00018 0.00004 0.00002 -0.00058 0.00055 0.00010 -0.00018 -0.00051 -0.00075 0.00077 -0.00083 -0.00047 -0.00090 0.00107 0.00103 -0.00014 0.00055 -0.00086 0.00031 -0.00155 0.00137 0.00084 0.00038 0.00187 0.00063 0.00017 0.00166 0.00154 0.00108 0.00257 -0.00240 0.00067 -0.00254 0.00054 -0.00278 0.00029 -0.00051 0.00066 -0.00063 -0.00163 -0.00023 -0.00103 -0.00032 -0.00023 -0.00013 -0.00015 -0.00089 0.00079 0.00012 -0.00021 -0.00064 -0.00088 0.00077 -0.00095 -0.00074 -0.00121 0.00119 0.00116 0.00024 0.00022 -0.00069 0.00047 -0.00154 0.00133 0.00114 0.00034 0.00255 0.00095 0.00015 0.00236 0.00186 0.00106 0.00327 -0.00248 0.00055 -0.00271 0.00031 -0.00282 0.00020 4.18390 2.64458 1.88207 2.36306 2.89565 2.87420 2.08912 2.08879 2.07613 2.07615 1.91133 1.93843 1.94433 1.94537 1.89092 1.89189 1.84956 1.92668 1.83833 1.83827 1.96693 1.96698 1.91795 2.13865 1.93151 2.21302 -0.00012 -3.13876 -3.13935 -1.08926 1.09377 -1.02972 1.02038 -3.07977 1.03224 3.08234 -1.01782 -3.13206 0.01264 1.01030 -2.12818 -0.98929 2.15541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001453 0.000246 0.005730 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.475827e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 4 5 5 5 6 11 6 5 6 7 8 9 10 2.2143 1.3991 0.9963 1.2513 1.5324 1.5215 1.1057 1.1055 1.0987 1.0987 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 109.5621 111.0184 111.3949 111.4738 108.3785 108.448 105.9278 110.4449 105.3706 105.3945 112.6284 112.6331 109.8768 122.5229 110.7069 126.7702 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 0.0817 -179.9138 -179.9368 -62.4292 62.5225 -59.0527 58.4549 -176.5934 59.0366 176.5442 -58.5041 -179.3121 0.6927 58.0413 -121.9539 -56.5203 -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 = -0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 5.399762 0.000000 4.937919 2.270965 0.000000 3.032237 2.373389 2.434840 0.000000 2.135430 3.717792 2.819872 1.526314 0.000000 4.432403 1.358960 1.223035 1.511815 2.515365 0.000000 3.185543 2.619618 3.110338 1.096099 2.165549 2.123058 0.000000 3.162495 2.600522 3.119874 1.096141 2.164832 2.121268 1.782432 0.000000 2.707632 4.028075 2.771059 2.163472 1.096136 2.766092 2.504460 3.072538 0.000000 2.705531 4.004561 2.753469 2.163876 1.096118 2.748450 3.073018 2.517640 1.760000 0.000000 6.276823 0.981051 2.394601 3.248751 4.458186 1.949853 3.526733 3.511848 4.649809 4.622516 0.000000 8.8050624 0.5921710 0.5587509 -1.05104 -0.96501 -0.75407 -0.67022 -0.60342 -0.55030 -0.46621 -0.46147 -0.42851 -0.40108 -0.37023 -0.35673 -0.34025 -0.32603 -0.29504 -0.25058 -0.23275 -0.23270 -0.06375 -0.05471 0.02618 0.03429 0.03457 0.04597 0.11309 0.11499 0.15620 0.15850 0.17276 0.17987 0.19670 0.22589 0.25351 0.26274 0.28333 0.32868 0.35793 0.37931 0.40675 0.41684 0.50153 0.56773 0.61023 0.62521 0.67700 0.72040 0.75085 0.76331 0.77977 0.79838 0.85697 0.89947 0.96441 1.01797 1.05235 1.06925 1.09731 1.31672 1.54394 1.65611 12.45921 22.35752 22.51392 22.62452 41.43700 41.50956 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 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 -18.82532 -18.77867 -10.05159 -9.94929 -9.93379 -1.05104 -0.96501 -0.75407 -0.67022 -0.60342 -0.55030 -0.46621 -0.46147 -0.42851 -0.40108 -0.37023 -0.35673 -0.34025 -0.32603 -0.29504 -0.25058 -0.23275 -0.23270 -0.06375 -0.05471 0.02618 0.03429 0.03457 0.04597 0.11309 0.11499 0.15620 0.15850 0.17276 0.17987 0.19670 0.22589 0.25351 0.26274 0.28333 0.32868 0.35793 0.37931 0.40675 0.41684 0.50153 0.56773 0.61023 0.62521 0.67700 0.72040 0.75085 0.76331 0.77977 0.79838 0.85697 0.89947 0.96441 1.01797 1.05235 1.06925 1.09731 1.31672 1.54394 1.65611 12.45921 22.35752 22.51392 22.62452 41.43700 41.50956 0.00001 -0.00002 -0.00008 0.00019 -0.00007 0.00047 0.00083 0.12738 0.32523 0.34115 -0.17929 0.08998 0.00384 -0.01010 0.00208 0.02178 -0.08013 0.00012 0.08354 -0.00022 -0.00194 0.00021 -0.00040 -0.17458 0.00422 -0.00114 0.01530 -0.00029 0.04906 -0.00388 0.07668 0.00122 -0.00302 0.01164 0.05168 -0.00126 -0.01049 0.00022 -0.00896 0.00001 -0.00001 -0.01096 -0.07584 -0.09303 0.01031 -0.06996 -0.12330 0.06813 0.00227 -0.02780 -0.04079 0.00034 0.01591 0.00098 0.03707 -0.00968 -0.02156 -0.01446 -0.01176 0.00045 -0.00089 -0.00106 0.05012 0.00277 -0.01180 -1.87439 0.03884 -0.02006 0.01162 0.00266 0.00155 0.00029 -0.00007 0.00085 0.00122 0.00009 -0.00149 0.00362 0.08938 0.28154 0.32980 -0.19994 0.11045 0.00461 -0.02290 0.00281 0.03306 -0.11470 -0.00001 0.14190 -0.00013 0.01966 -0.00190 0.00372 -0.48875 0.01226 -0.03306 0.06200 -0.00213 0.27730 -0.03216 0.26922 -0.12955 0.24767 -0.06281 0.08865 0.00477 -0.16362 0.00329 0.16331 0.00886 -0.00610 0.07434 -0.42952 -0.96548 0.41653 -0.30775 -0.54253 0.21483 0.00471 -0.00470 -0.02907 0.00312 -0.00908 -0.00154 0.04083 -0.36224 0.05068 -0.23244 -0.15347 0.00596 -0.02186 -0.00915 0.16091 -0.06707 -0.20489 2.62117 -0.09630 -0.00761 0.01881 -0.02196 0.01692 -0.00006 0.00008 -0.00002 -0.00060 0.00028 -0.00032 -0.00157 -0.05136 -0.06406 0.00407 -0.03486 0.07582 0.00391 -0.01766 0.00375 0.00392 -0.20369 -0.00056 0.33353 -0.00142 -0.06349 0.10755 -0.19083 0.32878 -0.00672 0.09494 0.00521 0.00083 -0.21413 0.09007 0.02352 -0.02809 0.05532 0.01567 -0.03611 0.00488 -0.01765 0.00099 -0.07833 -0.00249 -0.00391 -0.02214 -0.01238 -0.16350 0.15658 -0.11259 -0.32933 0.16820 0.00311 0.07780 -0.79512 -0.03314 0.47124 0.00434 0.07673 0.44039 0.04828 0.94568 0.23624 0.01793 -0.16593 0.00451 -0.43351 -0.09280 0.14640 0.15213 0.00027 0.02174 -0.02776 0.00054 -0.00820 -0.00001 0.00004 -0.00006 -0.00013 0.00002 -0.00024 -0.00058 -0.01655 -0.03080 -0.00099 -0.03720 -0.00242 -0.00082 0.01544 0.00082 0.09706 -0.07587 0.00052 0.14805 -0.00092 0.17137 -0.22901 0.42921 0.14818 -0.00446 -0.03538 -0.16684 0.00035 -0.06836 0.00546 0.08177 0.01940 -0.03897 -0.05294 -0.00858 -0.00376 0.01731 -0.00091 -0.00224 0.00042 -0.00073 -0.04422 0.01047 -0.01961 -0.08160 -0.03412 -0.17656 0.08876 0.00001 -0.27525 -0.63301 -0.00074 -1.13666 -0.03090 -0.56059 -0.18823 0.13231 0.08919 0.01732 -0.01155 0.05921 0.00280 -0.03689 -0.03544 0.04220 0.02381 0.00359 0.00512 -0.00489 -0.00073 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00042 0.00047 -0.00010 0.00009 -0.00252 0.03902 0.00037 0.06887 0.00094 0.00380 -0.08151 -0.00246 0.02023 0.00117 0.49325 0.26515 -0.00250 0.02815 -0.00041 0.00049 -0.16822 -0.00061 -0.00362 0.00151 0.09317 0.04421 -0.00113 -0.00162 0.05182 -0.00010 0.04604 0.00041 -0.04535 0.01010 0.00045 0.00033 0.00268 -0.00052 -0.00176 -0.00209 0.00827 -0.08978 -0.00709 0.03597 -1.39195 -0.01502 -0.47789 0.02176 -0.00272 0.00002 -0.01251 0.00553 -0.00274 0.00037 -0.07993 0.00286 -0.00097 -0.00181 -0.00157 0.00030 -0.00020 0.00030 -0.00011 0.00006 -0.00009 -0.00004 -0.00064 -0.00100 -0.00030 0.00039 -0.00140 0.00404 -0.01549 -0.01241 0.00876 0.02286 0.00136 -0.00200 0.00159 -0.00443 -0.09880 0.00024 0.18580 -0.00107 -0.06440 0.09109 -0.16153 0.66542 -0.01597 0.27631 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03423 0.95572 0.77065 1.00810 1.06582 0.38430 0.76185 0.84996 0.02293 0.03053 0.03497 1.13229 0.85944 0.95240 0.86662 1.01172 1.19877 1.26699 0.19390 0.40251 0.50698 1.13249 0.85920 0.97583 0.83762 1.30113 1.08258 1.01394 0.42683 0.22002 0.37104 1.17421 0.81420 0.73081 0.60481 0.83876 0.91001 0.95658 0.06240 0.12245 0.20336 1.17434 0.81430 0.71705 0.82869 0.75808 0.89901 0.97770 0.11549 0.15707 0.33211 1.17461 0.81403 0.81352 0.19068 0.89446 0.84319 0.72039 0.11292 0.08019 0.17010 0.50794 0.21750 0.50787 0.21831 0.50927 0.18831 0.50921 0.18823 0.47683 0.13966 -1.7083 1.0328 0.0131 1.9962 -48.7282 -55.0115 -49.4763 -2.1912 0.0724 -0.0183 2.3438 -3.9395 1.5956 -2.1912 0.0724 -0.0183 -183.4890 -12.2622 0.5710 -39.4227 8.4674 -0.2746 -52.1802 -4.9275 0.1627 -0.0117 -1542.2168 -208.6575 -78.9338 -12.6820 1.6924 -32.8211 -0.0345 1.5787 0.2076 -332.8460 -310.1946 -43.3946 -0.5024 0.4428 -11.4781 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 5.498248 0.000000 5.050736 2.325053 0.000000 3.101937 2.403719 2.481982 0.000000 2.214291 3.753198 2.852546 1.532435 0.000000 4.510801 1.399101 1.251340 1.521507 2.517119 0.000000 3.241580 2.636749 3.174770 1.105685 2.192510 2.144379 0.000000 3.242547 2.626096 3.182877 1.105462 2.193332 2.145117 1.765062 0.000000 2.720288 4.115278 2.861524 2.202531 1.098712 2.822543 2.560954 3.120637 0.000000 2.720658 4.108992 2.870454 2.202602 1.098728 2.823357 3.120198 2.562413 1.798681 0.000000 6.374781 0.996286 2.408263 3.276430 4.481260 1.970661 3.552979 3.546252 4.725942 4.721397 0.000000 8.4325343 0.5693161 0.5369384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1035 NPrTT= 5076 LenC2= 1027 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 5.67D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -278.720128258265 -278.668756341377 0.051371916889 -278.817043385635 -0.148287044258 -278.799267092392 0.017776293244 -278.857290853464 -0.058023761072 -278.874751216779 -0.017460363315 -278.874884740887 -0.000133524108 -278.874896932195 -0.000012191308 -278.874897834315 -0.000000902119 -278.874897903385 -0.000000069071 -278.874897905742 -0.000000002357 -278.874897906048 -0.000000000305 -278.874897906052 -0.000000000004 -278.874897906052 0.000000000000 -278.874897906 14 2.699978554585e+02 -1.066746943124e+03 3.087903376201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192733. IVT= 34547 IEndB= 34547 NGot= 939524096 MDV= 936221704 LenX= 936221704 LenY= 936216222 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.72080265e-01 4.06321048e-01 5.14564797e-03 1 2 3 4 5 6 7 8 9 10 11 53 8 8 6 6 6 1 1 1 1 1 0.015331960 0.003955250 0.000020329 -0.007470078 0.028120096 -0.000087432 -0.011666651 -0.043949986 -0.000240295 0.000927999 0.000525262 -0.000573735 -0.020789150 -0.010549762 0.000215818 0.023110740 0.014815919 0.000537486 0.000768356 0.006966404 0.002189481 0.000733512 0.007098413 -0.001822793 0.004958965 -0.000863122 0.003696516 0.004692637 -0.000738693 -0.003830765 -0.010598290 -0.005379781 -0.000104609 0.043949986 0.012047406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -278.879694941592 -278.879746073313 -0.000051131722 -278.879737351437 0.000008721876 -278.879748833648 -0.000011482211 -278.879749462737 -0.000000629088 -278.879749495009 -0.000000032272 -278.879749499791 -0.000000004782 -278.879749499950 -0.000000000159 -278.879749499988 -0.000000000038 -278.879749499990 -0.000000000002 -278.879749500 10 2.696797806652e+02 -1.059486669529e+03 3.053666254538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192733. IVT= 34547 IEndB= 34547 NGot= 939524096 MDV= 936221704 LenX= 936221704 LenY= 936216222 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= 2556 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 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 -18.826691 -18.785052 -10.057101 -9.959067 -9.942854 -1.033519 -0.953958 -0.750983 -0.663686 -0.598741 -0.547506 -0.465395 -0.457093 -0.428597 -0.397317 -0.377188 -0.356678 -0.341475 -0.320513 -0.292776 -0.252701 -0.233774 -0.233183 -0.078784 -0.068027 0.021943 0.033016 0.034708 0.041081 0.106960 0.109846 0.141882 0.150545 0.168311 0.169548 0.196045 0.213271 0.249935 0.259039 0.282667 0.336843 0.350167 0.365308 0.403085 0.409193 0.471860 0.554018 0.612405 0.621750 0.675395 0.723626 0.752596 0.760176 0.777922 0.790987 0.846938 0.895580 0.957925 1.003496 1.048271 1.054027 1.083676 1.298675 1.540768 1.646639 12.288666 22.343791 22.500957 22.609830 41.432264 41.500747 29.116170 29.117292 15.958403 15.959163 15.955916 2.512572 2.853581 1.381549 1.068465 1.215065 1.599785 1.576335 1.015063 2.259928 1.439478 1.349492 2.138402 1.267672 1.095257 2.408747 2.277555 0.720962 0.553038 1.203735 2.274021 1.353695 0.324493 0.237154 0.678742 1.298823 1.146457 2.053370 1.106798 1.453115 1.257370 1.391815 1.550226 1.161442 1.435397 1.289279 1.109525 2.134207 2.088559 2.113527 1.856872 3.434321 2.680179 2.289303 2.700259 2.272627 1.839863 1.228919 1.957835 2.535042 2.461499 2.599608 2.975586 2.553035 2.869140 2.467881 2.510476 2.682252 2.699223 4.850623 5.161521 2.750652 57.388222 57.398065 57.378902 105.854841 105.843668 2.696797806652D+02 PT150.800S 2017-04-17T05:43:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.080932 -0.391610 -0.220694 -0.417573 -0.773850 0.185925 0.274561 0.273822 0.302419 0.302560 0.383509 0.00000 -1.03352 -0.95396 -0.75098 -0.66369 -0.59874 -0.54751 -0.46540 -0.45709 -0.42860 -0.39732 -0.37719 -0.35668 -0.34148 -0.32051 -0.29278 -0.25270 -0.23377 -0.23318 -0.07878 -0.06803 0.02194 0.03302 0.03471 0.04108 0.10696 0.10985 0.14188 0.15054 0.16831 0.16955 0.19605 0.21327 0.24993 0.25904 0.28267 0.33684 0.35017 0.36531 0.40308 0.40919 0.47186 0.55402 0.61240 0.62175 0.67539 0.72363 0.75260 0.76018 0.77792 0.79099 0.84694 0.89558 0.95792 1.00350 1.04827 1.05403 1.08368 1.29867 1.54077 1.64664 12.28867 22.34379 22.50096 22.60983 41.43226 41.50075 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 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 -18.82669 -18.78505 -10.05710 -9.95907 -9.94285 -1.03352 -0.95396 -0.75098 -0.66369 -0.59874 -0.54751 -0.46540 -0.45709 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.03593 0.95248 0.75910 1.00892 1.06300 0.40394 0.77806 0.85853 0.02165 0.03212 0.03712 1.13238 0.85937 0.95555 0.88767 1.00173 1.17596 1.26590 0.21018 0.40527 0.51398 1.13256 0.85914 0.97915 0.85275 1.29291 1.06601 1.01157 0.42982 0.23185 0.37646 1.17424 0.81422 0.72981 0.62132 0.83071 0.90669 0.95459 0.05590 0.12411 0.19877 1.17443 0.81428 0.72339 0.81812 0.72958 0.88670 0.97660 0.14343 0.15756 0.32229 1.17472 0.81402 0.81462 0.22423 0.88009 0.82725 0.70497 0.10884 0.06698 0.17997 0.50297 0.21975 0.50306 0.21967 0.50798 0.18866 0.50803 0.18906 0.47136 0.14593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.049146 -0.407986 -0.232232 -0.410360 -0.746391 0.204294 0.277281 0.277273 0.303361 0.302905 0.382709 0.00000 -6.43085961e-01 3.79695733e-01 -2.15654576e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6346 0.9651 -0.0055 1.8982 -49.8561 -55.0546 -49.6865 -2.3320 0.0049 0.0120 1.6762 -3.5222 1.8459 -2.3320 0.0049 0.0120 -187.2746 -11.3206 -1.2158 -39.6650 8.0053 -0.4552 -52.7765 -4.8377 -0.3831 0.0631 -1611.4959 -214.1230 -79.6569 -12.3657 -2.3001 -31.3638 -0.4131 -3.5905 -0.2020 -347.1009 -322.2646 -44.1776 0.1075 -1.1066 -11.2763 0 -278.8797495 3.795E-9 3.843E-4 1.2462497,-2.6186358,1.372386,-1.7337893,0.0036736,0.0089007 C01 [X(C3H5I1O2)] -0.643086 0.3796957 -0.0021565 @ -0.000214895 -0.000037446 -0.000011318 -0.000337543 0.000125533 0.000032951 0.000394401 0.001390485 0.000020424 -0.000059064 0.000170191 0.000086976 -0.000094465 0.000088820 0.000013288 -0.000120017 -0.001530298 -0.000077618 -0.000069109 -0.000111985 -0.000037696 -0.000071457 -0.000126475 -0.000010674 0.000099636 -0.000026545 -0.000029384 0.000139244 -0.000001919 0.000013074 0.000333267 0.000059641 -0.000000024 194.93536999999998 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000008856 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.93536999999998 0 1 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30587.inp" -scrdir="/scratch/" chk=000008856-Freq.chk nprocshared=8 mem=21GB #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 000008856 1 2 3 4 5 6 7 8 9 10 11 127 16 16 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 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 (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| 0.001539 0.000387 0.013165 0.004440 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.220930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 205.5605210691 71 159 71 23 23 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 5.498248 0.000000 5.050737 2.325053 0.000000 3.101938 2.403719 2.481982 0.000000 2.214292 3.753198 2.852546 1.532434 0.000000 4.510801 1.399101 1.251340 1.521507 2.517118 0.000000 3.241580 2.636749 3.174770 1.105686 2.192510 2.144379 0.000000 3.242546 2.626096 3.182878 1.105462 2.193331 2.145117 1.765062 0.000000 2.720289 4.115278 2.861524 2.202532 1.098713 2.822543 2.560954 3.120637 0.000000 2.720659 4.108992 2.870454 2.202602 1.098729 2.823356 3.120199 2.562413 1.798682 0.000000 6.374781 0.996286 2.408263 3.276430 4.481260 1.970662 3.552980 3.546252 4.725942 4.721397 0.000000 C3H5IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11IOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 8.4325366 0.5693161 0.5369384 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= 1035 NPrTT= 5076 LenC2= 1027 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 5.67D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -278.728904729624 -278.653552117403 0.075352612221 -278.811111613206 -0.157559495803 -278.781305657655 0.029805955551 -278.867607578483 -0.086301920828 -278.879479782358 -0.011872203875 -278.879695963341 -0.000216180983 -278.879724569128 -0.000028605787 -278.879727148042 -0.000002578914 -278.879727198491 -0.000000050449 -278.879727202906 -0.000000004415 -278.879727203063 -0.000000000157 -278.879727203065 -0.000000000002 -278.879727203065 0.000000000000 -278.879727203 14 2.696797932164e+02 -1.059486658109e+03 3.053666166208e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4192991. IVT= 34805 IEndB= 34805 NGot= 2818572288 MDV= 2815269638 LenX= 2815269638 LenY= 2815264156 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572103 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4159992. 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 35 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.17D+02 8.23D+00. AX will form 35 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 5.78D+01 2.51D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 1.79D-01 8.35D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 2.96D-04 3.10D-03. 19 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 2.44D-08 2.81D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 4.50D-12 3.70D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 2.78D-09 XBig12= 2.73D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.521 -7.714 48.180 -0.109 0.029 29.824 141.540 -22.981 98.311 -0.272 0.004 44.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT109.700S 2017-04-17T05:44:07.000+02:00 -18.82669 -18.78505 -10.05710 -9.95907 -9.94285 -1.03352 -0.95396 -0.75098 -0.66369 -0.59874 -0.54751 -0.46539 -0.45709 -0.42860 -0.39732 -0.37719 -0.35668 -0.34148 -0.32052 -0.29278 -0.25270 -0.23377 -0.23319 -0.07879 -0.06803 0.02194 0.03303 0.03470 0.04108 0.10696 0.10985 0.14188 0.15054 0.16831 0.16955 0.19605 0.21327 0.24993 0.25904 0.28267 0.33684 0.35017 0.36531 0.40308 0.40918 0.47186 0.55402 0.61240 0.62175 0.67539 0.72363 0.75259 0.76021 0.77792 0.79101 0.84694 0.89558 0.95792 1.00350 1.04827 1.05402 1.08368 1.29867 1.54077 1.64664 12.28865 22.34379 22.50096 22.60983 41.43226 41.50075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C H H H H H 0.049140 -0.407992 -0.232235 -0.410331 -0.746417 0.204307 0.277276 0.277267 0.303364 0.302908 0.382712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 I O O C C C 0.049140 -0.025280 -0.232235 0.144212 -0.140145 0.204307 0.00000 -6.27568545e-01 -4.04911284e-01 9.64845504e-04 9.15205414e+01 -7.71422753e+00 4.81802495e+01 -1.08922535e-01 2.87824823e-02 2.98235913e+01 -28.5920 -4.1490 -0.0004 -0.0002 0.0005 3.8154 33.6644 76.8932 129.1647 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 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 23.5279 76.8814 129.1607 183.5566 405.9545 508.6896 523.6408 630.9962 641.2646 743.3193 853.8839 938.7416 1034.4560 1085.9410 1126.7376 1201.3192 1259.0088 1260.6298 1348.8982 1441.6760 1448.0792 1654.6871 3015.5012 3067.4909 3077.8619 3163.0401 3508.5854 2.6130 3.2399 6.1066 12.8106 5.2295 1.7894 5.2984 4.9313 1.3204 1.2552 4.3432 1.4428 3.3490 2.4577 1.2609 1.1825 1.5822 1.1553 1.9885 1.0889 1.1009 8.2179 1.0612 1.1000 1.0568 1.1103 1.0641 0.0009 0.0113 0.0600 0.2543 0.5078 0.2728 0.8560 1.1568 0.3199 0.4086 1.8658 0.7491 2.1115 1.7076 0.9432 1.0055 1.4777 1.0817 2.1318 1.3334 1.3602 13.2569 5.6856 6.0981 5.8983 6.5451 7.7176 0.7798 1.0354 3.0561 0.4265 8.9051 31.1096 80.4491 4.4500 134.7734 25.2640 2.8804 0.0064 209.0104 70.1754 2.4413 20.7875 5.1392 0.5338 113.6163 36.7876 7.0907 216.7441 10.6901 1.9294 5.1857 2.7362 27.5046 53 8 8 6 6 6 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.27 0.00 0.00 -0.04 0.05 0.24 -0.25 -0.05 -0.24 -0.25 -0.02 0.28 0.48 0.02 -0.29 0.47 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.10 0.21 -0.50 0.10 -0.20 -0.51 0.10 0.05 -0.16 -0.10 -0.04 -0.17 0.00 0.00 0.35 0.03 0.05 0.00 -0.28 0.15 0.00 0.25 0.01 0.00 -0.10 -0.30 -0.01 -0.09 -0.30 0.00 -0.02 -0.08 0.00 -0.15 -0.30 -0.01 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