Gaussian 09 GINC-KIMIK2124 CBGUSER 000009773 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 95.02330959999999 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14044.inp" -scrdir="/scratch/" chk=000009773.chk nprocshared=8 mem=31GB #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 000009773 1 2 3 4 5 6 7 8 9 10 19 19 19 14 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 5 9 10 6 7 8 1.352 1.35 1.3501 1.4567 1.0196 1.0195 1.5119 1.0945 1.0945 estimate D2E/DX2|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 5 5 9 4 4 4 6 6 7 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 10 6 7 8 7 8 8 2 3 5 3 5 5 109.5271 109.5255 105.8101 110.6755 109.3331 109.2666 110.0144 109.975 107.5134 107.5451 107.5532 110.3589 108.1276 111.5323 111.5476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 4 4 4 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 6 7 8 1 2 3 1 2 3 1 2 3 57.7768 179.1144 -63.4683 -57.8483 63.4893 -179.0934 -179.3334 -59.8559 61.1691 59.7322 179.2097 -59.7654 -58.508 60.9695 -178.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 974 LenP2D= 3861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.18D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00938 0.01038 0.04149 0.05767 0.08279 0.08547 0.09844 0.13077 0.16000 0.16525 0.22563 0.24035 0.25000 0.25466 0.30229 0.34134 0.34295 0.36185 0.42846 0.44406 0.45620 0.55006 0.55408 RFO step: Lambda=-1.03864993D-06. 1 2 3 0.00137982 0.00000134 0.00000000 0.00000977 0.00000967 0.00000967 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.67696 2.68091 2.68087 2.74203 1.92818 1.92817 2.90991 2.08670 2.08672 2.03190 2.03185 1.99370 2.00192 1.92650 1.92652 1.86565 1.86561 1.87187 1.86269 1.86267 1.95940 1.85460 1.95862 1.95868 1.21543 -2.95931 -0.89298 -1.21638 0.89207 2.95840 3.14071 -1.04444 1.04265 0.99910 3.09713 -1.09896 -1.00087 1.09716 -3.09893 0.00011 -0.00035 -0.00035 0.00017 0.00009 0.00010 0.00047 0.00003 0.00003 0.00003 0.00004 -0.00004 0.00015 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00005 0.00005 -0.00011 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00043 -0.00087 -0.00088 -0.00014 -0.00008 -0.00008 0.00062 0.00007 0.00007 0.00108 0.00108 0.00058 0.00019 0.00036 0.00034 -0.00036 -0.00036 -0.00024 0.00043 0.00044 -0.00035 0.00026 -0.00034 -0.00034 0.00219 0.00213 0.00227 -0.00188 -0.00194 -0.00180 0.00017 0.00024 0.00010 -0.00015 -0.00008 -0.00022 0.00047 0.00054 0.00040 0.00042 -0.00022 -0.00022 0.00007 0.00008 0.00009 0.00124 0.00004 0.00003 -0.00006 -0.00003 -0.00004 0.00043 -0.00035 -0.00033 0.00000 0.00002 0.00024 -0.00029 -0.00028 -0.00046 0.00023 0.00040 0.00038 0.00009 0.00013 0.00000 0.00027 0.00031 0.00019 0.00035 -0.00007 0.00078 0.00052 0.00010 0.00094 0.00024 -0.00019 0.00066 -0.00001 -0.00109 -0.00110 -0.00007 0.00000 0.00001 0.00186 0.00011 0.00010 0.00105 0.00108 0.00058 0.00063 0.00001 0.00001 -0.00036 -0.00034 -0.00001 0.00014 0.00015 -0.00082 0.00049 0.00007 0.00004 0.00227 0.00226 0.00227 -0.00160 -0.00162 -0.00161 0.00053 0.00018 0.00088 0.00037 0.00002 0.00072 0.00070 0.00035 0.00106 2.67695 2.67982 2.67977 2.74196 1.92818 1.92818 2.91177 2.08681 2.08682 2.03294 2.03293 1.99428 2.00254 1.92651 1.92654 1.86529 1.86527 1.87187 1.86283 1.86283 1.95858 1.85510 1.95869 1.95872 1.21770 -2.95706 -0.89071 -1.21798 0.89045 2.95679 3.14123 -1.04427 1.04353 0.99947 3.09715 -1.09823 -1.00017 1.09752 -3.09787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000122 0.004451 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031422e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 5 6 6 6 5 9 10 6 7 8 1.4166 1.4187 1.4187 1.451 1.0203 1.0203 1.5399 1.1042 1.1042 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 5 5 9 4 4 4 6 6 7 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 10 6 7 8 7 8 8 2 3 5 3 5 5 116.4191 116.4164 114.2306 114.7015 110.3804 110.3815 106.8941 106.8917 107.2503 106.7242 106.7233 112.2651 106.261 112.2207 112.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 9 10 10 10 4 4 4 7 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 6 7 8 1 2 3 1 2 3 1 2 69.6389 -169.556 -51.1639 -69.6932 51.1118 169.504 179.9494 -59.8421 59.7396 57.2442 177.4528 -62.9655 -57.3458 62.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 95.02330959999999 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 2.179694 0.000000 2.179855 2.186226 0.000000 3.626573 2.841594 2.853885 0.000000 2.352893 2.367855 2.368118 1.456706 0.000000 1.352024 1.350040 1.350101 2.441936 1.511899 0.000000 2.627751 3.300212 2.647563 2.091797 1.094510 2.148608 0.000000 2.618051 2.655579 3.299912 2.090986 1.094541 2.148133 1.765500 0.000000 3.873489 2.503894 3.149393 1.019608 2.038260 2.628650 2.939357 2.400803 0.000000 3.879994 3.131502 2.518760 1.019540 2.038190 2.629148 2.401838 2.938713 1.626500 0.000000 5.1825905 2.8450840 2.8306991 -9.95757 -1.24172 -1.15023 -1.14456 -0.85188 -0.69737 -0.61275 -0.54985 -0.54391 -0.51749 -0.47735 -0.42102 -0.41142 -0.40749 -0.38491 -0.37428 -0.36027 -0.35803 -0.35724 -0.21342 0.03749 0.07488 0.08494 0.10297 0.12020 0.12086 0.15122 0.18539 0.20759 0.26308 0.28452 0.30004 0.31987 0.32254 0.35923 0.47529 0.54235 0.56470 0.59339 0.73906 0.74123 0.77198 0.85849 0.89299 0.89641 0.92967 0.95998 0.98810 1.07058 1.09232 1.09817 1.11278 1.16503 1.33222 1.79668 1.86914 2.10348 22.25166 22.54518 31.43669 52.90257 52.92965 53.02634 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 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 -24.31905 -24.31893 -24.31156 -14.00097 -10.15079 -9.95757 -1.24172 -1.15023 -1.14456 -0.85188 -0.69737 -0.61275 -0.54985 -0.54391 -0.51749 -0.47735 -0.42102 -0.41142 -0.40749 -0.38491 -0.37428 -0.36027 -0.35803 -0.35724 -0.21342 0.03749 0.07488 0.08494 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0.00015 0.05506 0.00206 -0.00008 -0.00209 -0.00003 0.00235 0.00003 -0.00108 0.00000 -0.00274 -0.00019 0.00377 0.02225 0.00060 0.06161 0.01953 -0.00167 0.01203 0.01397 0.02106 -0.00042 -0.01621 -0.00008 -0.00627 -0.02134 -0.00093 -0.00166 -0.01657 0.01021 -0.00002 0.02732 -0.03190 0.00309 -0.01085 0.00800 0.00042 -0.00504 0.00006 0.00518 0.00003 0.00010 -0.00541 -0.00005 0.02699 0.00565 0.02732 -0.00251 0.20606 -0.13744 0.00022 -0.00009 0.00037 -0.01034 1.51405 1.12628 0.00013 0.00013 0.00666 -0.00012 0.00030 -0.00001 0.26776 -0.00339 0.47073 -0.02754 -0.13892 -0.11556 -0.00045 -0.16666 -0.01026 0.00024 0.00849 0.00016 -0.01272 -0.00004 0.00006 0.00006 0.00868 0.00054 -0.00849 -0.06990 -0.00166 -0.19138 -0.06054 0.00730 -0.05315 -0.04818 -0.04542 0.00169 0.03079 0.00036 0.02679 0.03375 0.00137 0.05578 0.03955 -0.02702 0.00007 -0.07721 0.15059 -0.01472 -0.00094 -0.06857 -0.00212 0.03039 -0.00072 -0.02916 -0.00041 -0.00069 0.00526 -0.00131 -0.15000 -0.04240 -0.18733 0.02021 -1.68344 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-0.71303 -0.08250 -0.11624 -0.11145 0.07751 -0.30277 -0.62316 -0.06913 0.20295 0.07976 0.01440 0.00192 -0.00637 -0.00418 0.00949 -0.00257 0.00010 -0.00015 0.00006 0.00186 0.00039 0.00129 -0.00161 -0.00719 -0.00534 -0.00208 -0.03278 -0.00048 -0.01188 0.00749 0.04503 -0.12237 -0.08082 0.00835 -0.04997 0.06906 0.03635 -0.05389 0.00699 0.11194 -0.04155 -0.60155 -0.23804 0.82331 -0.54415 1.35669 0.05472 0.03519 -0.83233 -0.56223 0.11256 0.42618 -0.16779 -0.22705 -0.15154 0.06218 -0.28352 0.20241 0.94942 -1.04703 0.06040 -0.04672 -0.12009 0.48208 0.76737 -0.78045 -0.70219 -0.95283 1.46874 -0.11207 0.31570 -0.05160 0.61762 0.10758 0.15994 -0.17051 -0.06121 0.02969 -0.03457 -0.04293 -0.08442 -0.01876 -0.00085 -0.00409 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13096 0.86128 1.02910 0.89491 1.23467 1.29805 1.40867 0.36841 0.42411 0.49595 1.13096 0.86129 1.02840 0.89686 1.41276 1.31180 1.21826 0.49179 0.42436 0.37139 1.13096 0.86129 1.02842 0.89689 1.41215 1.31680 1.21381 0.49120 0.42767 0.36846 1.15941 0.83100 0.85165 0.75717 1.10211 0.99753 0.96345 0.45494 0.24107 0.14503 1.17420 0.81429 0.73678 0.61934 0.80635 0.89123 0.99341 0.07930 0.10336 0.29356 1.17469 0.81391 0.83858 0.16657 0.88766 0.77429 0.70326 0.09506 0.09300 0.06752 0.51258 0.22962 0.51259 0.22978 0.50688 0.21504 0.50699 0.21517 0.8276 -0.0762 -0.0009 0.8311 -40.8601 -32.5670 -33.2915 2.0176 0.0012 0.0033 -5.2872 3.0058 2.2814 2.0176 0.0012 0.0033 -33.5347 2.1037 0.0529 0.5775 10.4475 -0.0092 0.1394 -1.0511 -0.0428 -0.0225 -386.4826 -120.9576 -107.1155 17.5390 0.0312 0.6035 -0.0063 -0.0260 0.0072 -68.5304 -64.2202 -35.7777 0.0291 0.0166 2.3247 0 0 0 0 0 0 0 0 0 0 95.02330959999999 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 2.275081 0.000000 2.275048 2.269876 0.000000 3.756468 2.986656 2.985810 0.000000 2.455783 2.456848 2.456879 1.451021 0.000000 1.416587 1.418676 1.418653 2.518743 1.539858 0.000000 2.661587 3.370536 2.706814 2.107313 1.104232 2.139802 0.000000 2.662330 2.705918 3.370569 2.107337 1.104244 2.139779 1.778164 0.000000 4.182068 2.863885 3.476170 1.020348 2.112832 2.897822 3.001487 2.441793 0.000000 4.181812 3.478095 2.863442 1.020341 2.112799 2.898177 2.441454 3.001432 1.713699 0.000000 4.8237190 2.6051850 2.5953242 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 968 LenP2D= 3805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -432.315800240061 -432.331344865660 -0.015544625599 -432.448117366677 -0.116772501016 -432.449448432121 -0.001331065444 -432.450466316036 -0.001017883915 -432.450472006587 -0.000005690551 -432.450473658932 -0.000001652345 -432.450494998700 -0.000021339768 -432.450495053861 -0.000000055161 -432.450495054502 -0.000000000641 -432.450495056907 -0.000000002405 -432.450495057066 -0.000000000159 -432.450495057067 -0.000000000001 -432.450495057064 0.000000000003 -432.450495057 14 4.312601806976e+02 -1.572381802994e+03 4.345075046435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25602407e-01 -2.99886162e-02 -3.52141949e-04 1 2 3 4 5 6 7 8 9 10 9 9 9 7 6 6 1 1 1 1 -0.045963071 -0.032148103 0.000513385 -0.004472699 0.034974543 0.043389742 -0.004899171 0.034233507 -0.043865240 0.004431327 0.006759253 -0.000107935 0.011936679 -0.004454028 0.000185574 0.030639440 -0.038903248 -0.000019655 -0.003008560 -0.002966865 -0.004425040 -0.003019617 -0.003003681 0.004413751 0.007152850 0.002714852 0.012026018 0.007202823 0.002793770 -0.012110600 0.045963071 0.020458783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.465508903861 -432.465540623954 -0.000031720093 -432.465539380446 0.000001243508 -432.465542337959 -0.000002957513 -432.465542352426 -0.000000014467 -432.465542360795 -0.000000008369 -432.465542361020 -0.000000000226 -432.465542361029 -0.000000000008 -432.465542361032 -0.000000000004 -432.465542361 9 4.306428910065e+02 -1.552166297728e+03 4.250717292964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 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 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 -24.306898 -24.306356 -24.306350 -14.002993 -10.146078 -9.970301 -1.189698 -1.114370 -1.113455 -0.837653 -0.694361 -0.599338 -0.523442 -0.519057 -0.495105 -0.479838 -0.423431 -0.391420 -0.391366 -0.378497 -0.362473 -0.353550 -0.351626 -0.346972 -0.209807 0.017644 0.037628 0.040699 0.071606 0.109658 0.112030 0.141222 0.192259 0.192843 0.274759 0.277760 0.291421 0.310688 0.322348 0.351691 0.470610 0.542883 0.555775 0.615399 0.746662 0.754280 0.780787 0.864065 0.901645 0.906421 0.913013 0.925054 0.983476 1.065801 1.082364 1.084345 1.101696 1.136449 1.294202 1.771573 1.833753 2.091010 22.241637 22.528334 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0.78509 0.30558 -0.49926 -0.34324 2.48948 0.85375 -0.33975 -0.39589 -0.93554 -0.02264 -0.05844 0.18583 -0.07358 -0.10943 -0.16556 0.01283 0.01788 0.01247 -0.00670 0.00009 0.00003 0.00006 -0.00017 -0.00035 -0.00031 0.00238 0.00105 0.00179 0.04798 0.07654 -0.08999 0.05823 0.02289 -0.07709 0.08303 -0.12978 -0.00129 -0.01905 0.16013 0.02333 0.13932 0.05062 0.01789 -0.06475 -0.03668 -0.10728 -0.00467 0.03030 0.07316 -0.05820 -0.04075 -0.06672 0.06103 0.02402 -0.12442 0.06199 0.01682 -0.03410 -0.03033 0.08062 -0.12759 0.14548 -0.00995 -0.06900 -0.15023 -0.07534 0.31033 0.21057 -0.14747 0.13452 0.18267 0.18308 0.85939 0.54557 0.29723 0.54101 0.51903 -0.54541 0.09839 -0.13253 0.14731 0.02069 0.01148 0.01020 -0.00427 -0.00455 -0.01010 -0.00009 0.00007 0.00015 -0.00011 0.00101 0.00422 -0.00459 0.00018 -0.00145 -0.00611 -0.00406 -0.04667 0.00978 0.01853 -0.02536 -0.00594 -0.06981 0.06520 -0.04514 0.11012 0.02552 0.14655 0.06134 0.02872 -0.09905 -0.29072 -0.46844 0.16715 -0.28613 0.38266 -1.30877 -0.65705 -1.59329 0.70292 -0.34811 -1.02767 0.69133 0.06532 -0.87800 -0.04935 0.30234 -0.28344 0.23564 1.05565 0.03681 -0.25120 -0.80337 -1.62531 -0.43577 -0.77813 -0.30807 -0.49682 0.34040 -2.48746 -0.85991 -0.31941 -0.39953 -0.93902 -0.02573 0.05883 0.18726 -0.07433 -0.10947 -0.16555 0.01288 -0.01793 0.01261 -0.00664 -0.00005 0.00006 0.00000 -0.00003 -0.00017 -0.00022 0.00113 -0.00028 -0.00041 0.10595 -0.09013 0.06260 0.05074 0.03001 0.06345 0.18904 -0.09613 0.02073 -0.01813 -0.13292 0.02156 -0.06939 -0.00467 -0.01447 -0.02988 -0.04619 0.00379 -0.00025 -0.09488 0.10701 0.03731 0.01628 -0.02751 -0.03532 0.01772 -0.10187 0.05044 -0.06769 -0.06276 0.07069 -0.17294 -0.27199 0.04654 -0.16212 0.04390 0.08986 -0.06767 -0.22280 0.22509 -0.03821 0.61218 0.75229 -0.76895 0.16965 -0.12884 0.14034 0.13678 -0.15589 0.47842 -0.06071 0.16015 0.04755 0.01355 0.00795 -0.00043 0.00360 0.00704 -0.00123 0.00000 0.00019 -0.00018 0.00140 0.00022 0.00109 -0.00075 -0.00150 0.00309 0.00395 -0.02949 0.00874 0.03309 0.02055 0.04515 0.11532 -0.08083 -0.00434 0.00529 -0.09016 0.01498 -0.07572 0.01641 -0.00606 -0.03172 -0.37771 0.12776 0.14423 -0.99279 1.42098 -0.03174 -0.05795 0.73877 -0.99158 0.10768 -0.42227 -0.10213 -0.04360 0.01530 0.03842 -0.45242 -0.66825 -0.49371 -1.38171 0.09883 0.23622 0.02846 0.58397 -0.66473 0.65173 -1.01629 -1.06500 0.92133 -0.04238 -0.10635 -0.00028 0.47197 0.40929 -0.35568 -0.27160 0.00141 0.08586 -0.02443 -0.04025 -0.06743 0.02552 0.00862 -0.00919 -0.00005 0.00003 0.00005 -0.00003 -0.00017 -0.00022 0.00113 -0.00028 0.00041 0.10595 -0.09014 0.06259 -0.05076 0.03004 0.06324 -0.18913 -0.09607 -0.02208 -0.01669 0.13290 0.02155 0.06934 -0.00522 0.01449 -0.02989 -0.04624 -0.00381 -0.00026 -0.09489 -0.10655 0.03850 0.01633 0.02913 -0.03406 0.01804 0.10177 0.05059 -0.06758 0.06278 0.07060 -0.17296 -0.27199 0.04642 0.16210 0.04341 -0.09009 -0.06730 -0.22266 0.22439 0.03513 -0.61315 0.75213 0.76870 -0.16952 0.13130 0.13964 0.13577 -0.15682 0.47813 0.06096 0.16000 0.04734 0.01353 0.00795 -0.00042 -0.00361 0.00703 -0.00122 0.00000 -0.00003 0.00026 0.00140 0.00022 0.00109 -0.00075 -0.00150 -0.00308 0.00395 -0.02950 0.00872 -0.03308 0.02059 0.04502 -0.11538 -0.08077 0.00470 0.00477 0.09017 0.01500 0.07581 0.01587 0.00612 -0.03174 -0.37794 -0.12724 0.14465 -0.99303 -1.42083 -0.01578 -0.05634 -0.69222 -1.02518 0.10876 0.42194 -0.10154 -0.04334 -0.01487 0.03789 -0.45246 -0.66838 -0.49416 1.38151 0.10001 -0.23552 0.02777 0.58393 -0.67430 -0.64018 1.01927 -1.06342 -0.91982 0.04165 0.10702 -0.00270 0.47229 0.41044 -0.35643 0.27095 0.00194 0.08608 -0.02440 -0.04027 -0.06742 -0.02547 0.00866 -0.00920 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13103 0.86125 1.03106 0.91075 1.22811 1.27558 1.40494 0.39396 0.43411 0.50232 1.13103 0.86126 1.03052 0.91166 1.40776 1.29774 1.20378 0.49835 0.44030 0.39585 1.13103 0.86126 1.03052 0.91165 1.40765 1.29934 1.20229 0.49829 0.44120 0.39502 1.15918 0.83140 0.82672 0.71537 1.08287 1.06221 0.96700 0.42213 0.32714 0.16535 1.17427 0.81436 0.73637 0.61734 0.79278 0.88216 0.98814 0.06415 0.11528 0.26888 1.17502 0.81377 0.84298 0.23969 0.86104 0.72185 0.66701 0.08290 0.08290 0.07166 0.50852 0.24022 0.50852 0.24021 0.49729 0.20322 0.49729 0.20320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 F F F N C C H H H H -0.173106 -0.178250 -0.178246 -0.559374 -0.453722 0.441175 0.251260 0.251270 0.299491 0.299501 0.00000 8.31793215e-01 -1.10284991e-01 -9.44929276e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1142 -0.2803 -0.0024 2.1327 -37.7901 -33.3014 -33.1364 2.4712 -0.0053 -0.0016 -3.0475 1.4412 1.6062 2.4712 -0.0053 -0.0016 -15.3412 2.2120 -0.0259 2.6809 12.4046 -0.0279 3.9841 -0.8833 -0.0173 -0.0078 -379.6887 -126.7915 -112.9652 21.0915 0.1181 -2.1164 0.0534 0.0765 -0.0117 -74.0889 -66.0177 -37.5875 0.0103 0.0700 2.6606 0 -432.4655424 7.143E-9 2.028E-4 -2.2657293,1.0715235,1.1942058,1.837312,-0.0039635,-0.0011562 C01 [X(C2H4F3N1)] 0.8317932 -0.110285 -0.0009449 @ -0.000041505 -0.000113342 0.000004335 0.000054733 -0.000218269 -0.000262888 0.000055694 -0.000223550 0.000261932 0.000065757 -0.000041008 0.000000471 0.000285280 -0.000243705 0.000005870 -0.000503161 0.000745254 -0.000004089 -0.000006179 -0.000004909 -0.000036978 -0.000011151 -0.000007545 0.000031764 0.000051223 0.000049318 0.000068911 0.000049309 0.000057757 -0.000069327 95.02330959999999 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000009773 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H4F3N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 95.02330959999999 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000009773-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 000009773 1 2 3 4 5 6 7 8 9 10 19 19 19 14 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 0 0 1 1 1 1 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| 0.000727 0.000196 0.005902 0.002153 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.556336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 263.9861359855 68 160 68 25 25 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 95.02330959999999 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 0.000000 2.275081 0.000000 2.275049 2.269876 0.000000 3.756468 2.986656 2.985810 0.000000 2.455783 2.456847 2.456878 1.451021 0.000000 1.416587 1.418677 1.418653 2.518742 1.539858 0.000000 2.661587 3.370536 2.706814 2.107314 1.104232 2.139802 0.000000 2.662330 2.705918 3.370569 2.107337 1.104244 2.139779 1.778164 0.000000 4.182068 2.863885 3.476169 1.020347 2.112832 2.897822 3.001487 2.441792 0.000000 4.181813 3.478095 2.863442 1.020342 2.112799 2.898176 2.441454 3.001433 1.713699 0.000000 C2H4F3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 95.02330959999999 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:10FFFNCCHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;s4;/rC:;;;;;;;;;; 4.8237186 2.6051853 2.5953245 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= 990 NPrTT= 5188 LenC2= 968 LenP2D= 3805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -432.319512561410 -432.311108987146 0.008403574264 -432.461175255828 -0.150066268682 -432.464021163244 -0.002845907416 -432.465419365828 -0.001398202584 -432.465525607996 -0.000106242168 -432.465530087365 -0.000004479369 -432.465530526508 -0.000000439144 -432.465537365759 -0.000006839251 -432.465537401873 -0.000000036114 -432.465537404202 -0.000000002329 -432.465537410629 -0.000000006427 -432.465537411013 -0.000000000384 -432.465537411030 -0.000000000017 -432.465537411029 0.000000000001 -432.465537411 15 4.306428871467e+02 -1.552166301383e+03 4.250717408402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676639. IVT= 33506 IEndB= 33506 NGot= 2818572288 MDV= 2815785752 LenX= 2815785752 LenY= 2815780687 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644592. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.26D-15 3.03D-09 XBig12= 2.48D+01 1.74D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.26D-15 3.03D-09 XBig12= 7.54D+00 6.49D-01. 30 vectors produced by pass 2 Test12= 3.26D-15 3.03D-09 XBig12= 9.67D-02 7.95D-02. 30 vectors produced by pass 3 Test12= 3.26D-15 3.03D-09 XBig12= 4.63D-05 2.12D-03. 19 vectors produced by pass 4 Test12= 3.26D-15 3.03D-09 XBig12= 3.16D-09 1.31D-05. 3 vectors produced by pass 5 Test12= 3.26D-15 3.03D-09 XBig12= 7.10D-13 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 142 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.826 3.387 28.808 0.002 -0.002 29.941 44.701 7.916 44.470 0.005 -0.005 49.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.200S 2017-04-17T05:20:44.000+02:00 -24.30690 -24.30636 -24.30635 -14.00299 -10.14608 -9.97030 -1.18970 -1.11437 -1.11346 -0.83765 -0.69436 -0.59934 -0.52344 -0.51906 -0.49510 -0.47984 -0.42343 -0.39142 -0.39137 -0.37850 -0.36247 -0.35355 -0.35163 -0.34697 -0.20981 0.01764 0.03763 0.04070 0.07160 0.10966 0.11203 0.14125 0.19225 0.19284 0.27477 0.27775 0.29142 0.31071 0.32235 0.35172 0.47061 0.54288 0.55576 0.61541 0.74667 0.75429 0.78079 0.86406 0.90165 0.90641 0.91302 0.92505 0.98348 1.06580 1.08236 1.08435 1.10170 1.13644 1.29422 1.77157 1.83376 2.09101 22.24164 22.52834 31.42040 52.89385 52.91466 53.02484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 F F F N C C H H H H -0.173099 -0.178251 -0.178246 -0.559399 -0.453675 0.441180 0.251245 0.251255 0.299490 0.299500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 F F F N C C -0.173099 -0.178251 -0.178246 0.039591 0.048825 0.441180 0.00000 -8.22900669e-01 1.63668005e-01 -2.58741619e-04 3.18259406e+01 3.38723619e+00 2.88077197e+01 2.46778908e-03 -1.85592641e-03 2.99407992e+01 -15.5434 -0.0007 0.0006 0.0012 2.5020 7.8710 105.4120 199.4143 263.2918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 105.4000 199.4141 263.2867 355.2192 368.7265 463.7013 469.7380 519.3382 594.8061 737.1639 827.6167 1003.0905 1027.9491 1137.1223 1186.5309 1206.4518 1342.1238 1367.5697 1434.4226 1650.1201 3026.3197 3089.9485 3518.4796 3648.4575 2.9097 5.2562 1.5135 1.9134 6.7554 5.2661 8.1150 1.4390 9.4908 7.7584 1.7353 1.9684 9.5989 5.0357 7.2103 1.7441 1.1850 1.3015 1.0846 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