Gaussian 09 GINC-KIMIK2121 CBGUSER 000138442 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.1139 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17366.inp" -scrdir="/scratch/" chk=000138442.chk nprocshared=8 mem=21GB #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 000138442 1 2 3 4 5 6 7 8 9 10 32 16 14 12 12 12 12 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 R10 1 1 2 3 4 4 5 5 6 7 3 4 7 6 5 7 6 8 9 10 1.6622 1.7129 1.2468 1.331 1.3781 1.4232 1.4242 1.0821 1.0815 1.1046 estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 4 4 6 3 3 5 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 5 7 7 6 8 8 5 9 9 4 10 10 96.0488 108.0392 108.5758 120.7949 130.6292 110.0936 124.6858 125.2207 117.2427 117.1918 125.5655 126.7828 117.3134 115.9038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 1 1 1 1 7 7 1 1 5 5 4 4 8 8 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 3 4 4 6 6 5 5 5 5 7 7 7 7 6 6 6 6 6 5 7 5 9 6 8 6 8 2 10 2 10 3 9 3 9 0.0022 -0.003 179.9892 -0.0009 179.9932 0.0028 -179.9994 -179.9884 0.0095 179.9445 -0.0351 -0.0653 179.9551 -0.0013 -179.9949 -179.9991 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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= 1378 NPrTT= 6941 LenC2= 1333 LenP2D= 4975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.20D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01782 0.01881 0.01910 0.02004 0.02131 0.02234 0.07296 0.11170 0.14031 0.16005 0.16233 0.16886 0.23038 0.24884 0.25423 0.33545 0.33570 0.35810 0.35908 0.42062 0.46113 0.50981 0.59731 0.86361 RFO step: Lambda=-1.09752818D-06. 1 2 0.00038082 0.00000012 0.00000345 0.00000345 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3.40877 3.41710 2.38234 2.56003 2.63818 2.78437 2.71062 2.06150 2.06667 2.10843 1.61177 1.87890 1.91103 2.13916 2.23300 1.95412 2.14343 2.18563 2.06895 2.03124 2.18299 2.14615 2.11506 2.02198 -0.00002 0.00002 -3.14157 0.00002 -3.14159 -0.00002 3.14159 3.14158 0.00000 -3.14133 -0.00022 0.00026 3.14136 0.00000 -3.14158 3.14158 0.00001 0.00003 -0.00031 0.00026 0.00044 0.00033 0.00034 0.00019 0.00002 0.00005 0.00016 0.00016 -0.00010 0.00008 -0.00002 -0.00006 -0.00011 0.00005 0.00005 -0.00004 0.00004 0.00000 -0.00004 0.00010 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00062 -0.00150 0.00018 0.00020 0.00035 -0.00010 0.00037 0.00004 0.00001 0.00037 0.00032 -0.00015 0.00040 -0.00040 0.00001 -0.00060 0.00045 0.00015 0.00003 0.00022 -0.00025 0.00029 0.00009 -0.00034 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00031 0.00029 -0.00031 0.00029 -0.00001 -0.00001 0.00001 0.00000 0.00108 -0.00022 0.00009 0.00054 0.00034 0.00090 0.00009 -0.00004 0.00013 0.00011 0.00006 -0.00031 0.00012 0.00023 -0.00035 0.00007 -0.00014 0.00007 0.00005 -0.00011 0.00006 -0.00042 0.00043 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00046 -0.00172 0.00027 0.00074 0.00069 0.00080 0.00046 0.00001 0.00014 0.00048 0.00038 -0.00046 0.00052 -0.00017 -0.00034 -0.00052 0.00030 0.00022 0.00008 0.00011 -0.00019 -0.00014 0.00051 -0.00037 0.00004 -0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00035 0.00032 -0.00035 0.00033 0.00001 -0.00002 0.00003 -0.00001 3.40923 3.41537 2.38261 2.56078 2.63887 2.78517 2.71108 2.06150 2.06680 2.10891 1.61216 1.87844 1.91154 2.13898 2.23266 1.95360 2.14373 2.18585 2.06903 2.03136 2.18280 2.14601 2.11557 2.02161 0.00002 -0.00001 3.14158 -0.00002 3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14150 0.00010 -0.00009 -3.14149 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000133 0.001244 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.792183e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 4 4 5 5 6 7 3 4 7 6 5 7 6 8 9 10 1.8038 1.8083 1.2607 1.3547 1.3961 1.4734 1.4344 1.0909 1.0936 1.1157 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 3 1 1 1 5 4 4 6 3 3 5 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 5 7 7 6 8 8 5 9 9 4 10 10 92.3479 107.6531 109.4937 122.5646 127.9417 111.9631 122.8093 125.2276 118.5422 116.3817 125.0761 122.9655 121.1837 115.8507 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 3 3 1 1 1 1 7 7 1 1 5 5 4 4 8 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 3 4 4 6 6 5 5 5 5 7 7 7 7 6 6 6 6 5 7 5 9 6 8 6 8 2 10 2 10 3 9 3 -0.0014 0.0014 180.0012 0.0012 180.0002 -0.001 -180.0004 -180.0008 -0.0002 180.015 -0.0128 0.0147 -180.0131 -0.0001 180.0009 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.1139 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; 0.000000 3.922165 0.000000 1.662204 4.889536 0.000000 1.712900 2.388544 2.509381 0.000000 2.517349 3.067496 2.352733 1.378077 0.000000 2.429939 4.424031 1.330975 2.296970 1.424218 0.000000 2.730511 1.246823 3.887865 1.423204 2.545355 3.694875 0.000000 3.573065 2.999456 3.366992 2.183418 1.082113 2.230926 2.926811 0.000000 3.455317 5.300642 2.063158 3.333177 2.233765 1.081474 4.694803 2.677326 0.000000 2.823425 2.009626 4.297805 2.149228 3.466545 4.414132 1.104592 3.989954 5.471617 0.000000 5.4673598 1.7620526 1.3325807 -9.96453 -9.94907 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-0.04586 1.14671 -0.62813 -0.27595 -0.00024 -0.21075 0.00006 2.91329 0.09743 0.78395 -1.66162 -0.00465 -0.17267 0.46649 0.47403 -0.27082 -0.55969 0.53144 3.03448 1.53284 0.77065 3.33045 0.45988 0.00006 0.11542 0.22927 -0.17665 -0.10956 -0.03453 -0.06273 -0.02684 -0.14591 0.02147 -0.03426 -0.00004 -0.00024 -0.00003 -0.00022 -0.00027 -0.00032 -0.00015 -0.00056 -0.00032 -0.00003 0.00000 0.03327 -0.00057 0.02672 0.01095 0.10326 0.04735 -0.10910 0.17775 0.09349 0.00005 -0.04500 0.08096 0.00002 0.04156 0.00003 -0.01087 0.04779 -0.16078 0.00005 -0.00001 0.00746 0.00009 0.05540 -0.07116 0.00323 -0.09671 0.00026 -0.08185 0.02602 0.00017 -0.11341 -0.00003 -0.01214 -0.03382 0.00036 -0.00647 0.14388 0.00008 0.00226 0.19287 0.11101 0.05876 -0.04155 0.00005 0.00945 0.00014 -0.03720 -0.03045 0.04436 -0.13428 -0.00055 0.01358 -0.19930 0.00954 -0.00493 0.46714 -0.05288 -0.51630 1.25806 0.21602 0.12064 0.42876 -0.00002 0.00277 0.04299 0.05089 0.02518 -0.00063 0.00482 -0.00578 0.00023 0.02067 0.00918 0.00030 0.00120 -0.00018 0.00240 0.00069 0.00028 -0.00064 0.00412 0.00077 0.00065 0.00000 -0.01629 -0.00373 0.01766 -0.00049 0.03178 0.00712 -0.02202 0.04896 0.09151 -0.00005 0.00010 0.12154 -0.00001 0.06490 0.00003 -0.01042 0.04603 -0.30285 0.00014 0.00003 0.10978 -0.00004 0.04215 -0.52096 -0.01925 -0.74825 0.55897 -0.77383 0.71757 0.00392 -1.39404 -0.00086 0.63162 -1.50363 0.00396 -0.07433 0.24878 0.00042 -0.29852 2.08901 -0.28829 1.08317 -1.21827 0.00077 -0.07583 0.00020 0.44024 0.42456 0.77141 -0.55889 -0.00769 1.17543 -0.85350 -0.83395 -0.96790 -1.74328 1.17547 1.41546 -2.67458 -0.26031 -0.57393 -1.81057 0.00017 -0.05953 -0.08234 -0.32507 -0.06423 0.04235 -0.09624 0.02217 0.01867 -0.13301 -0.06543 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74110 1.22725 0.97846 1.00659 1.11596 0.81472 1.78980 1.80119 1.80553 0.21144 0.20893 0.20905 0.60209 0.75563 0.79984 0.18868 0.45328 0.77096 1.13256 0.85912 0.98357 0.84919 1.17762 1.25435 0.92701 0.29910 0.34712 0.33728 1.16004 0.82999 0.90963 0.88387 1.05681 0.93152 0.87104 0.27404 0.08656 0.34033 1.17430 0.81394 0.76646 0.50767 0.93307 0.90286 0.83474 -0.07045 -0.01388 0.30707 1.17437 0.81410 0.75992 0.49773 0.91206 0.94867 0.76803 0.07575 0.11625 0.19819 1.17441 0.81418 0.77985 0.44172 0.93842 0.88455 0.78267 0.14574 0.05693 0.20896 1.17452 0.81402 0.79147 0.42971 0.89652 0.95480 0.68330 0.05469 0.15972 0.15598 0.50778 0.19311 0.51392 0.20684 0.51813 0.30593 -0.9794 -0.1665 -0.0016 0.9935 -60.3388 -41.7674 -47.6001 7.0529 -0.0036 0.0000 -10.4367 8.1347 2.3020 7.0529 -0.0036 0.0000 2.3389 -31.9259 0.0005 4.8156 -9.5956 -0.0100 8.0614 -7.7514 -0.0019 0.0010 -877.3350 -280.3667 -50.5746 62.1487 -0.0138 22.3849 0.0005 0.0062 0.0009 -154.9570 -129.7409 -61.1928 -0.0006 -0.0039 3.2097 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; 0.000000 4.059412 0.000000 1.803842 4.981109 0.000000 1.808250 2.404533 2.605929 0.000000 2.627468 3.018098 2.397848 1.396063 0.000000 2.563435 4.410799 1.354711 2.346145 1.434396 0.000000 2.882515 1.260680 4.052580 1.473426 2.578663 3.777373 0.000000 3.685542 2.866614 3.417681 2.188484 1.090897 2.247834 2.903475 0.000000 3.603286 5.258071 2.085169 3.387819 2.248661 1.093633 4.769483 2.692128 0.000000 2.978923 2.071421 4.508679 2.202149 3.517689 4.532324 1.115733 3.984107 5.588332 0.000000 4.9343144 1.6893982 1.2585120 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= 83 83 84 84 84 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 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= 1378 NPrTT= 6941 LenC2= 1328 LenP2D= 4925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.49D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -681.516695368473 -680.939895038641 0.576800329832 -681.376437264282 -0.436542225641 -681.592283869453 -0.215846605171 -681.736682535404 -0.144398665951 -681.753373844386 -0.016691308982 -681.758629673097 -0.005255828711 -681.759521310850 -0.000891637753 -681.759600472394 -0.000079161544 -681.759612504302 -0.000012031908 -681.759601050399 0.000011453903 -681.759601067115 -0.000000016716 -681.759601005590 0.000000061525 -681.759601102025 -0.000000096435 -681.759601105675 -0.000000003651 -681.759601105877 -0.000000000202 -681.759601105939 -0.000000000062 -681.759601105942 -0.000000000003 -681.759601105947 -0.000000000005 -681.759601106 19 6.801550095916e+02 -2.269898524075e+03 5.771917964976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.85342939e-01 -6.55182057e-02 -6.28508687e-04 1 2 3 4 5 6 7 8 9 10 16 8 7 6 6 6 6 1 1 1 0.011061323 0.082935826 -0.000007500 0.012850734 -0.021963752 -0.000001292 -0.043880943 -0.010523612 0.000010859 0.008091428 -0.020206955 -0.000014120 -0.004914570 -0.018516345 0.000002746 -0.001999599 -0.031283067 0.000004418 0.022840264 0.018993820 0.000028228 0.002854688 -0.003948035 -0.000001027 -0.004015385 -0.006322798 -0.000005319 -0.002887939 0.010834917 -0.000016994 0.082935826 0.020490633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.775275630155 -681.775340273711 -0.000064643556 -681.775329578047 0.000010695664 -681.775342334827 -0.000012756780 -681.775342479843 -0.000000145016 -681.775342655784 -0.000000175940 -681.775342662695 -0.000000006912 -681.775342662998 -0.000000000303 -681.775342663010 -0.000000000013 -681.775342663019 -0.000000000009 -681.775342663020 -0.000000000001 -681.775342663 11 6.794560277532e+02 -2.247965502137e+03 5.667938095179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 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 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 -88.163844 -18.788970 -14.060977 -10.017384 -9.975178 -9.971745 -9.953478 -7.764001 -5.786547 -5.781203 -5.775424 -0.978478 -0.902928 -0.760067 -0.713146 -0.627944 -0.553420 -0.508955 -0.484887 -0.423295 -0.402533 -0.398013 -0.384668 -0.359967 -0.346331 -0.272371 -0.272250 -0.263415 -0.232212 -0.142022 -0.066507 -0.059832 0.007067 0.008242 0.092849 0.110272 0.122711 0.148113 0.165456 0.223536 0.242729 0.260732 0.279506 0.290214 0.332021 0.350806 0.352474 0.361259 0.376268 0.379168 0.422644 0.439191 0.452913 0.480245 0.505462 0.510799 0.546161 0.555323 0.612500 0.644689 0.692704 0.695038 0.707777 0.768222 0.841199 0.863119 0.892378 0.935444 1.073269 1.124100 1.200176 1.357981 1.618769 5.036395 5.069977 5.121684 7.307814 22.269050 22.454157 22.532421 22.649119 31.413416 41.485750 191.551312 121.096055 29.117498 22.047864 15.956644 15.953744 15.955224 15.954853 18.393799 17.455912 17.461777 17.472123 2.665470 1.876815 1.922396 2.064297 1.895315 1.648019 1.639677 1.247828 1.595628 1.847843 1.250908 1.994582 1.614307 2.021545 1.683532 1.976811 1.608939 2.308612 1.966390 2.297195 1.870280 1.756541 2.562399 1.452702 1.338760 1.269799 1.401402 1.128743 1.229036 1.278117 1.607935 1.302740 2.210843 1.707065 1.419644 1.906776 1.847452 1.536675 2.478475 1.841707 2.268304 3.196103 2.688481 2.255115 2.796759 2.394873 2.472387 2.359295 2.183201 2.365794 2.665214 2.594724 2.562755 2.770516 2.828195 2.906701 3.021658 2.810478 2.751791 3.045443 3.399959 5.009320 13.833388 13.882459 13.864351 29.731080 57.413186 57.406388 57.388916 57.389218 80.069860 105.846730 495.168848 6.794560277532D+02 PT201.100S 2017-07-12T15:03:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C H H H 0.519486 -0.166934 -0.343842 -0.155774 -0.265071 -0.227437 -0.114727 0.299109 0.279246 0.175944 0.00000 -9.97175 -9.95348 -7.76400 -5.78655 -5.78120 -5.77542 -0.97848 -0.90293 -0.76007 -0.71315 -0.62794 -0.55342 -0.50896 -0.48489 -0.42330 -0.40253 -0.39801 -0.38467 -0.35997 -0.34633 -0.27237 -0.27225 -0.26342 -0.23221 -0.14202 -0.06651 -0.05983 0.00707 0.00824 0.09285 0.11027 0.12271 0.14811 0.16546 0.22354 0.24273 0.26073 0.27951 0.29021 0.33202 0.35081 0.35247 0.36126 0.37627 0.37917 0.42264 0.43919 0.45291 0.48024 0.50546 0.51080 0.54616 0.55532 0.61250 0.64469 0.69270 0.69504 0.70778 0.76822 0.84120 0.86312 0.89238 0.93544 1.07327 1.12410 1.20018 1.35798 1.61877 5.03639 5.06998 5.12168 7.30781 22.26905 22.45416 22.53242 22.64912 31.41342 41.48575 191.55131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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0.67332 1.17602 0.21306 0.07258 0.40960 -0.00001 0.00335 0.03386 0.04206 0.02511 -0.00226 0.00398 -0.00514 0.00030 0.02081 0.00759 0.00026 0.00136 -0.00017 0.00238 0.00046 0.00078 -0.00044 0.00352 0.00033 0.00033 0.00000 -0.01913 -0.00382 0.01557 0.00100 0.03402 0.01670 -0.02834 0.04541 0.11400 -0.03611 0.00001 0.10579 0.00007 0.07163 -0.00025 0.05046 -0.00003 -0.28875 -0.00011 0.07796 -0.00018 -0.00028 -0.01174 -0.70027 0.14258 -0.72880 0.64440 -0.57428 0.26302 -0.00024 -1.25621 0.00094 -1.16908 -1.24147 -0.00070 -0.22056 0.15495 0.00027 -0.55457 1.89731 -0.43160 -0.45107 -1.26005 -0.00020 -0.74027 0.00032 0.45592 -0.61910 0.82958 -0.57146 0.00096 -1.16746 -0.79388 -1.22060 -1.54454 1.13735 0.60981 -1.67890 -2.38729 -0.20176 -0.43071 -1.84019 0.00009 -0.03511 -0.02971 -0.27656 -0.07485 0.05148 -0.08362 0.03011 0.01512 -0.14308 -0.05575 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74116 1.22717 0.97974 1.00607 1.11812 0.85478 1.78837 1.79785 1.80631 0.21200 0.21016 0.20954 0.57644 0.70214 0.79999 0.25684 0.49800 0.82484 1.13260 0.85910 0.98519 0.85743 1.20572 1.21074 0.93005 0.33000 0.32263 0.34255 1.16033 0.82976 0.92634 0.91352 0.99840 0.88915 0.85654 0.30012 0.09738 0.33784 1.17449 0.81398 0.76266 0.55888 0.89765 0.87027 0.80664 -0.05458 0.00621 0.30278 1.17442 0.81412 0.76266 0.49822 0.90636 0.93876 0.76162 0.06959 0.09499 0.20559 1.17447 0.81419 0.78142 0.45330 0.92655 0.88295 0.76759 0.13347 0.03608 0.21825 1.17461 0.81404 0.79358 0.46946 0.88280 0.94120 0.66934 0.06115 0.13474 0.16052 0.50375 0.20316 0.50721 0.21884 0.51060 0.30651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C H H H 0.390492 -0.176001 -0.309391 -0.138971 -0.226332 -0.188277 -0.101444 0.293091 0.273946 0.182887 0.00000 -2.47924385e-01 -5.46454796e-02 1.13228949e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6302 -0.1389 0.0003 0.6453 -59.5228 -41.4416 -48.3424 7.9110 0.0006 -0.0014 -9.7538 8.3273 1.4265 7.9110 0.0006 -0.0014 10.3632 -34.8677 0.0205 5.2218 -9.0966 0.0116 9.8013 -9.3982 0.0066 -0.0014 -905.2238 -307.7040 -52.1286 75.9569 0.0281 33.2901 0.0115 0.0172 0.0167 -161.8252 -135.8360 -67.0189 -0.0016 0.0034 6.4465 0 -681.7753427 2.699E-9 2.133E-4 -7.2517418,6.1911673,1.0605745,5.8815986,0.0004476,-0.0010436 C01 [X(C4H3N1O1S1)] -0.2479244 -0.0546455 0.0001132 @ 0.000275096 -0.000274519 0.000003695 0.000139842 -0.000219193 0.000018252 -0.000265070 0.000428133 -0.000003427 -0.000495347 0.000535105 0.000012831 0.000129259 -0.000390613 0.000001300 0.000024497 -0.000297011 0.000001344 0.000224615 0.000104132 -0.000051757 0.000014791 -0.000013744 0.000000016 -0.000011321 -0.000054574 -0.000000199 -0.000036361 0.000182283 0.000017945 110.1139 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138442 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.1139 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20323.inp" -scrdir="/scratch/" chk=000138442-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138442 1 2 3 4 5 6 7 8 9 10 32 16 14 12 12 12 12 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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| 0.000560 0.000226 0.002387 0.000861 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.670923e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 319.9403221170 84 192 84 29 29 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 0 110.1139 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; 0.000000 4.059412 0.000000 1.803843 4.981110 0.000000 1.808250 2.404533 2.605929 0.000000 2.627468 3.018098 2.397848 1.396063 0.000000 2.563434 4.410799 1.354711 2.346145 1.434396 0.000000 2.882515 1.260680 4.052580 1.473427 2.578664 3.777374 0.000000 3.685542 2.866615 3.417681 2.188484 1.090896 2.247834 2.903475 0.000000 3.603286 5.258071 2.085168 3.387818 2.248660 1.093632 4.769483 2.692128 0.000000 2.978923 2.071421 4.508679 2.202149 3.517690 4.532324 1.115732 3.984107 5.588331 0.000000 C4H3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.1/rA:10SO1N2C3C3C3C3HHH/rB:;s1;s1;s4;s3s5;s2s4;s5;s6;s7;/rC:;;;;;;;;;; 4.9343144 1.6893981 1.2585120 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= 1378 NPrTT= 6941 LenC2= 1328 LenP2D= 4925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.49D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -681.538193802395 -680.908327793047 0.629866009348 -681.298497848369 -0.390170055322 -681.513077350856 -0.214579502487 -681.756025016772 -0.242947665916 -681.764963394015 -0.008938377243 -681.773900068323 -0.008936674308 -681.775187271337 -0.001287203014 -681.775277438424 -0.000090167087 -681.775293448595 -0.000016010172 -681.775293922354 -0.000000473758 -681.775358130491 -0.000064208137 -681.775358122597 0.000000007894 -681.775358022968 0.000000099628 -681.775358178302 -0.000000155334 -681.775358197727 -0.000000019424 -681.775358197822 -0.000000000095 -681.775358197874 -0.000000000053 -681.775358197886 -0.000000000012 -681.775358197878 0.000000000008 -681.775358198 20 6.794560047351e+02 -2.247965479699e+03 5.667937946494e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 939524096 MDV= 933108980 LenX= 933108980 LenY= 933101483 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= 3570 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7285888. 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= 3570 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= 4.83D-15 3.03D-09 XBig12= 3.46D+02 1.43D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.83D-15 3.03D-09 XBig12= 2.31D+02 4.25D+00. 30 vectors produced by pass 2 Test12= 4.83D-15 3.03D-09 XBig12= 8.73D-01 2.19D-01. 30 vectors produced by pass 3 Test12= 4.83D-15 3.03D-09 XBig12= 1.32D-03 8.05D-03. 29 vectors produced by pass 4 Test12= 4.83D-15 3.03D-09 XBig12= 2.84D-07 1.13D-04. 7 vectors produced by pass 5 Test12= 4.83D-15 3.03D-09 XBig12= 2.29D-11 7.44D-07. 2 vectors produced by pass 6 Test12= 4.83D-15 3.03D-09 XBig12= 2.63D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 158 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.396 2.171 75.103 0.004 0.005 26.253 245.890 -3.670 186.933 0.015 0.013 37.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT129.300S 2017-07-12T15:05:05.000+02:00 -88.16384 -18.78897 -14.06098 -10.01739 -9.97519 -9.97175 -9.95348 -7.76400 -5.78654 -5.78120 -5.77542 -0.97848 -0.90293 -0.76007 -0.71315 -0.62795 -0.55342 -0.50896 -0.48489 -0.42329 -0.40253 -0.39801 -0.38467 -0.35997 -0.34633 -0.27237 -0.27225 -0.26342 -0.23221 -0.14202 -0.06651 -0.05983 0.00707 0.00823 0.09284 0.11027 0.12271 0.14811 0.16546 0.22353 0.24272 0.26070 0.27951 0.29020 0.33203 0.35080 0.35247 0.36127 0.37627 0.37916 0.42262 0.43912 0.45291 0.48024 0.50547 0.51076 0.54616 0.55530 0.61249 0.64468 0.69271 0.69504 0.70775 0.76822 0.84120 0.86311 0.89236 0.93543 1.07327 1.12410 1.20017 1.35797 1.61880 5.03639 5.06993 5.12165 7.30780 22.26905 22.45416 22.53242 22.64911 31.41342 41.48575 191.55131 1-A. 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