Gaussian 09 GINC-KIMIK2032 CBGUSER 000083967 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2144999999998 0 1 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23801.inp" -scrdir="/scratch/" chk=000083967.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083967 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 19 20 21 21 21 10 11 13 33 15 34 13 18 20 9 18 25 14 20 29 10 13 22 23 24 12 15 14 26 16 17 17 27 28 19 30 31 32 21 35 36 37 1.8165 1.7532 1.3702 0.9973 1.3757 0.9914 1.2079 1.2202 1.2146 1.4686 1.4006 1.0268 1.4314 1.4138 1.0213 1.53 1.5321 1.1398 1.1065 1.112 1.3915 1.402 1.4114 1.0909 1.4111 1.4034 1.3921 1.0994 1.0873 1.5006 1.1031 1.0982 1.0981 1.5023 1.0983 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 13 15 9 9 18 14 14 20 7 7 7 10 10 13 1 1 1 9 9 23 1 1 12 11 11 14 2 2 4 8 8 12 3 3 11 14 14 17 15 15 16 5 5 7 18 18 18 30 30 31 6 6 8 20 20 20 35 35 36 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 33 34 18 25 25 20 29 29 10 13 22 13 22 22 9 23 24 23 24 24 12 15 15 14 26 26 4 9 9 12 16 16 11 17 17 17 27 27 16 28 28 7 19 19 30 31 32 31 32 32 8 21 21 35 36 37 36 37 37 103.8203 112.1432 111.7075 120.3717 116.3672 123.022 125.8697 115.4354 118.6949 111.7218 111.8495 108.6412 108.5015 109.0597 106.9222 109.7012 111.8058 107.0889 110.621 110.6464 106.891 121.7598 118.3541 119.7371 119.5416 119.7026 120.7534 120.2669 112.4917 127.2234 117.4815 122.315 120.2028 115.577 123.1269 121.2879 120.184 120.0928 119.7232 119.0411 120.9352 120.0237 120.4401 124.6218 114.93 109.7807 112.1909 112.3505 107.0539 107.0876 108.1118 122.3228 124.0014 113.6758 112.7266 109.6318 112.7063 106.6628 108.1161 106.6465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 11 10 10 33 33 34 34 18 18 18 25 25 25 9 9 25 25 20 20 29 29 14 14 29 29 7 7 7 13 13 13 22 22 22 7 7 10 10 22 22 1 1 15 15 1 1 12 12 11 11 26 26 8 8 12 12 3 3 11 11 14 14 27 27 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 10 10 10 11 11 13 13 15 15 9 9 9 9 9 9 18 18 18 18 14 14 14 14 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 9 23 24 12 15 4 9 11 17 10 13 22 10 13 22 5 19 5 19 12 16 12 16 6 21 6 21 1 23 24 1 23 24 1 23 24 2 4 2 4 2 4 14 26 14 26 3 17 3 17 8 16 8 16 17 27 17 27 16 28 16 28 15 28 15 28 30 31 32 30 31 32 35 36 37 35 36 37 -98.8569 24.2479 141.0171 -74.3814 110.0684 2.3215 -179.1109 172.3864 -8.6503 114.5058 -123.6396 -5.8499 -70.9432 50.9113 168.7011 -2.7648 178.2265 -176.9408 4.0505 177.6973 -2.6171 -2.2586 177.4269 0.111 -179.8636 -179.9343 0.0911 64.1948 -59.606 -177.8701 -59.5684 176.6308 58.3667 -175.6947 60.5045 -57.7596 3.4854 -178.0682 127.1721 -54.3815 -115.3281 63.1182 -175.4046 4.0379 0.0854 179.5279 -6.0739 174.942 178.2832 -0.7009 -179.8243 0.4832 0.7393 -178.9532 179.8719 -0.0818 -0.4508 179.5955 -178.1745 1.8799 0.7312 -179.2143 -0.151 179.7951 179.8029 -0.251 -0.4866 118.4141 -119.5314 178.4748 -62.6245 59.43 118.8069 0.1561 -118.4614 -61.219 -179.8698 61.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11240 LenP2D= 35070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.82D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00039 0.00178 0.00226 0.00503 0.00790 0.00898 0.01210 0.01382 0.01630 0.01671 0.01786 0.01867 0.01934 0.02043 0.02059 0.02081 0.02107 0.02117 0.02131 0.02194 0.02307 0.03857 0.03981 0.04270 0.04400 0.04735 0.05179 0.05849 0.06383 0.06670 0.06788 0.07476 0.07730 0.08270 0.11529 0.14070 0.14988 0.15592 0.15801 0.15968 0.15991 0.16011 0.16037 0.16138 0.16206 0.16359 0.16499 0.16668 0.17577 0.19744 0.20524 0.20924 0.22103 0.22398 0.22859 0.23300 0.23684 0.24317 0.24487 0.24678 0.25176 0.25212 0.25830 0.26018 0.27635 0.28565 0.29203 0.29588 0.30072 0.31763 0.32295 0.32440 0.32894 0.33090 0.33368 0.33550 0.33655 0.33767 0.33930 0.34076 0.34320 0.34696 0.35118 0.37824 0.38899 0.41267 0.42186 0.43192 0.43220 0.43987 0.44458 0.45054 0.45710 0.46749 0.47537 0.48487 0.49184 0.49238 0.50225 0.70618 0.84183 0.96094 0.97397 1.27887 RFO step: Lambda=-1.29955035D-08. 1 2 3 0.00182384 0.00000202 0.00000000 0.00000180 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.61932 3.48317 2.63371 1.88250 2.67339 1.86870 2.36448 2.40373 2.39364 2.75110 2.61794 1.94684 2.69219 2.64184 1.93158 2.91164 2.90277 2.10778 2.07961 2.08099 2.66624 2.68037 2.68247 2.07278 2.68410 2.67189 2.66055 2.06173 2.07448 2.87893 2.08271 2.08798 2.08524 2.88468 2.08564 2.08538 2.08597 1.78333 1.89758 1.93422 2.09966 2.07171 2.11166 2.23940 2.01418 2.02960 1.97938 1.99326 1.82973 1.91744 1.88580 1.84825 1.97406 1.87960 1.82273 1.93039 1.92440 1.92969 2.07596 2.13322 2.07059 2.12311 2.05840 2.10146 2.13696 1.97325 2.17240 2.05305 2.14997 2.08013 2.06786 2.12012 2.09495 2.08271 2.08438 2.11609 2.11484 2.09154 2.07679 2.13248 2.13440 2.01625 1.90522 1.90302 1.96824 1.87549 1.91089 1.89870 2.15451 2.12687 2.00180 1.90121 1.90038 1.99219 1.86969 1.89817 1.89841 -1.72354 0.41494 2.46690 -1.54289 1.68871 -0.01130 3.09525 2.88295 -0.28280 2.11930 -1.94892 0.06607 -1.04102 1.17394 -3.09424 -0.02906 3.10110 3.13169 -0.02134 -3.13184 -0.00003 0.00705 3.13886 -0.00185 3.13973 -3.14072 0.00086 1.12329 -0.98664 -3.12639 -1.13092 3.04234 0.90258 -3.13958 1.03368 -1.10608 0.34084 -2.83663 2.58747 -0.59000 -1.66331 1.44240 -3.05846 0.06097 -0.00361 3.11582 -0.11336 3.05204 3.11797 0.00018 3.14120 0.00899 0.02231 -3.10990 3.14068 0.00281 -0.01084 3.13447 -3.11935 0.01666 -0.00229 3.13372 0.00767 -3.12839 -3.13772 0.00941 -0.76874 1.27538 -2.89679 2.38431 -1.85476 0.25625 1.02724 -1.00622 -3.13093 -2.11434 2.13538 0.01067 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 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0.00025 0.00009 0.00012 -0.00017 -0.00010 -0.00017 -0.00010 0.00019 0.00022 0.00012 0.00015 -0.00007 -0.00009 -0.00010 -0.00012 -0.00002 -0.00001 -0.00005 -0.00004 0.00019 0.00022 0.00025 0.00006 0.00009 0.00013 0.00318 0.00315 0.00305 0.00341 0.00338 0.00329 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00005 0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00007 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00003 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0.00000 0.00005 -0.00005 0.00000 -0.00001 -0.00003 0.00008 0.00006 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00015 -0.00005 -0.00003 -0.00016 0.00012 -0.00005 0.00005 -0.00001 -0.00009 -0.00001 -0.00004 0.00007 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00005 -0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00004 0.00006 -0.00009 0.00001 0.00005 -0.00007 0.00003 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00000 -0.00009 0.00008 -0.00037 -0.00035 -0.00035 -0.00059 -0.00062 -0.00006 0.00009 -0.00085 -0.00090 0.00114 0.00114 0.00106 0.00081 0.00081 0.00072 -0.00024 -0.00014 0.00010 0.00021 -0.00008 -0.00014 -0.00021 -0.00027 -0.00012 -0.00046 0.00001 -0.00033 0.00024 0.00023 0.00031 0.00020 0.00019 0.00027 0.00043 0.00043 0.00050 -0.00105 -0.00089 -0.00100 -0.00084 -0.00115 -0.00099 -0.00002 -0.00004 0.00001 -0.00001 0.00009 0.00014 0.00007 0.00012 -0.00017 -0.00011 -0.00016 -0.00009 0.00015 0.00019 0.00009 0.00012 -0.00009 -0.00008 -0.00015 -0.00014 0.00004 0.00003 0.00000 -0.00001 0.00053 0.00060 0.00058 0.00042 0.00050 0.00047 0.00374 0.00370 0.00363 0.00408 0.00404 0.00397 3.61933 3.48310 2.63365 1.88250 2.67338 1.86869 2.36451 2.40369 2.39365 2.75100 2.61798 1.94685 2.69218 2.64184 1.93158 2.91164 2.90279 2.10778 2.07961 2.08099 2.66627 2.68036 2.68244 2.07278 2.68411 2.67189 2.66054 2.06173 2.07448 2.87893 2.08270 2.08799 2.08525 2.88468 2.08568 2.08532 2.08597 1.78332 1.89755 1.93430 2.09972 2.07171 2.11159 2.23942 2.01417 2.02960 1.97943 1.99330 1.82988 1.91738 1.88577 1.84809 1.97418 1.87955 1.82277 1.93037 1.92431 1.92969 2.07592 2.13328 2.07056 2.12312 2.05836 2.10149 2.13700 1.97330 2.17232 2.05306 2.14995 2.08014 2.06787 2.12010 2.09496 2.08270 2.08437 2.11611 2.11484 2.09151 2.07682 2.13252 2.13445 2.01616 1.90523 1.90307 1.96817 1.87552 1.91089 1.89869 2.15449 2.12691 2.00179 1.90128 1.90039 1.99213 1.86969 1.89808 1.89848 -1.72391 0.41459 2.46655 -1.54348 1.68809 -0.01136 3.09534 2.88210 -0.28371 2.12044 -1.94778 0.06713 -1.04021 1.17475 -3.09352 -0.02930 3.10096 3.13179 -0.02113 -3.13192 -0.00018 0.00684 3.13858 -0.00197 3.13927 -3.14071 0.00053 1.12353 -0.98641 -3.12609 -1.13072 3.04253 0.90285 -3.13915 1.03410 -1.10557 0.33979 -2.83752 2.58647 -0.59084 -1.66446 1.44141 -3.05848 0.06093 -0.00360 3.11581 -0.11327 3.05218 3.11804 0.00030 3.14103 0.00888 0.02216 -3.10999 3.14083 0.00300 -0.01076 3.13460 -3.11944 0.01658 -0.00243 3.13358 0.00771 -3.12836 -3.13772 0.00941 -0.76821 1.27599 -2.89621 2.38473 -1.85426 0.25673 1.03098 -1.00252 -3.12730 -2.11026 2.13942 0.01464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.008092 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.961665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 19 20 21 21 21 10 11 13 33 15 34 13 18 20 9 18 25 14 20 29 10 13 22 23 24 12 15 14 26 16 17 17 27 28 19 30 31 32 21 35 36 37 1.9153 1.8432 1.3937 0.9962 1.4147 0.9889 1.2512 1.272 1.2667 1.4558 1.3854 1.0302 1.4246 1.398 1.0221 1.5408 1.5361 1.1154 1.1005 1.1012 1.4109 1.4184 1.4195 1.0969 1.4204 1.4139 1.4079 1.091 1.0978 1.5235 1.1021 1.1049 1.1035 1.5265 1.1037 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 13 15 9 9 18 14 14 20 7 7 7 10 10 13 1 1 1 9 9 23 1 1 12 11 11 14 2 2 4 8 8 12 3 3 11 14 14 17 15 15 16 5 5 7 18 18 18 30 30 31 6 6 8 20 20 20 35 35 36 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 33 34 18 25 25 20 29 29 10 13 22 13 22 22 9 23 24 23 24 24 12 15 15 14 26 26 4 9 9 12 16 16 11 17 17 17 27 27 16 28 28 7 19 19 30 31 32 31 32 32 8 21 21 35 36 37 36 37 37 102.1773 108.7234 110.8227 120.3019 118.7001 120.9891 128.3084 115.4039 116.2875 113.4103 114.2057 104.8357 109.8612 108.0483 105.8968 113.1056 107.693 104.4345 110.6029 110.2601 110.5633 118.944 122.2242 118.6359 121.6453 117.9375 120.405 122.4387 113.0589 124.4693 117.631 123.184 119.1827 118.4798 121.4741 120.0316 119.3306 119.4259 121.2431 121.1713 119.8364 118.9916 122.1822 122.292 115.5224 109.1612 109.0349 112.7721 107.4575 109.4861 108.7874 123.4444 121.8607 114.6949 108.9316 108.8838 114.1442 107.1252 108.7572 108.7707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 10 10 33 33 34 34 18 18 18 25 25 25 9 9 25 25 20 20 29 29 14 14 29 29 7 7 7 13 13 13 22 22 22 7 7 10 10 22 22 1 1 15 15 1 1 12 12 11 11 26 26 8 8 12 12 3 3 11 11 14 14 27 27 5 5 5 7 7 7 6 6 6 8 8 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 10 10 10 11 11 13 13 15 15 9 9 9 9 9 9 18 18 18 18 14 14 14 14 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 9 23 24 12 15 4 9 11 17 10 13 22 10 13 22 5 19 5 19 12 16 12 16 6 21 6 21 1 23 24 1 23 24 1 23 24 2 4 2 4 2 4 14 26 14 26 3 17 3 17 8 16 8 16 17 27 17 27 16 28 16 28 15 28 15 28 30 31 32 30 31 32 35 36 37 35 36 -98.7514 23.7743 141.343 -88.4011 96.7559 -0.6472 177.3447 165.1811 -16.2035 121.4268 -111.6651 3.7857 -59.6461 67.262 -177.2872 -1.665 177.6797 179.4328 -1.2225 -179.4411 -0.0019 0.404 179.8432 -0.1061 179.8932 -179.9501 0.0492 64.3597 -56.5303 -179.1292 -64.797 174.313 51.7141 -179.8847 59.2253 -63.3736 19.5288 -162.527 148.2512 -33.8046 -95.3007 82.6436 -175.2367 3.4933 -0.2069 178.5231 -6.4952 174.8687 178.6465 0.0105 179.9776 0.5151 1.2784 -178.184 179.9477 0.1612 -0.6213 179.5921 -178.7253 0.9547 -0.131 179.5489 0.4394 -179.2433 -179.7781 0.5393 -44.0453 73.0741 -165.974 136.6108 -106.2698 14.6821 58.8563 -57.6524 -179.3891 -121.143 122.3483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2144999999998 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649163 0.000000 2.848399 3.727894 0.000000 3.555351 2.237148 5.094287 0.000000 5.099614 4.256711 5.174407 4.885270 0.000000 6.945686 9.692674 6.471874 10.276299 8.546263 0.000000 3.157333 2.605843 3.049107 3.646396 2.276452 7.691725 0.000000 5.179091 8.329519 5.585302 8.510064 7.420707 2.304443 6.448144 0.000000 2.741236 2.414694 3.839532 2.458686 2.770263 8.341087 1.468621 6.751464 0.000000 1.816492 3.519653 3.900686 2.992948 3.789017 7.519312 2.482129 5.671782 1.529999 0.000000 1.753216 4.726532 2.350213 5.131564 5.218113 5.254103 3.417194 3.709368 3.646481 2.809790 0.000000 2.752850 5.998033 3.634857 6.137287 5.835727 4.298367 4.420886 2.430128 4.557104 3.451265 1.391486 0.000000 3.070452 1.370193 4.131418 1.207897 3.940531 9.458022 2.485726 7.849870 1.532060 2.485111 4.399051 5.498544 0.000000 4.054656 7.045011 4.156033 7.433126 6.500687 2.905064 5.259137 1.431423 5.675915 4.730587 2.421746 1.411378 6.693290 0.000000 2.715514 4.721830 1.375713 5.698909 5.342790 5.171309 3.446512 4.213479 4.147260 3.777108 1.401984 2.416011 4.790712 2.782808 0.000000 4.556767 7.039059 3.691328 7.834770 6.609961 2.782533 5.282930 2.489897 6.014232 5.368537 2.807346 2.446805 6.956847 1.411069 2.409164 0.000000 4.035709 5.994774 2.443799 7.075961 6.074592 4.113688 4.480571 3.754383 5.359914 4.983191 2.445110 2.821062 6.126904 2.429881 1.403360 1.392099 0.000000 4.450949 3.644826 4.046894 4.710872 1.220193 7.904086 1.400599 6.889906 2.489688 3.525546 4.418471 5.204400 3.596094 5.815687 4.319274 5.747915 5.050997 0.000000 5.289479 4.466652 4.039771 5.948079 2.412761 7.619239 2.446510 7.040168 3.822103 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3.621628 3.744711 3.806863 2.924892 0.000000 2.811635 6.639960 3.718450 6.195252 6.423164 4.378783 4.765977 2.433179 4.827488 3.672270 1.410916 0.000000 3.308017 1.393700 4.420200 1.251231 3.831265 9.912315 2.512516 8.174316 1.536078 2.518269 4.674101 5.808669 0.000000 4.151560 7.748132 4.250009 7.526687 7.129580 2.979847 5.637980 1.424644 5.950716 4.932226 2.471282 1.419501 7.032305 0.000000 2.863117 5.407515 1.414697 5.818443 5.487170 5.328561 3.528826 4.258750 4.214212 3.807184 1.418389 2.433241 5.065929 2.835660 0.000000 4.691953 7.774382 3.756972 7.967275 7.070138 2.893909 5.576915 2.502419 6.216890 5.501009 2.852600 2.449205 7.293598 1.420364 2.458052 0.000000 4.170979 6.707861 2.467629 7.207935 6.289278 4.251372 4.624140 3.769070 5.452186 5.021646 2.453227 2.802222 6.419412 2.441058 1.413902 1.407905 0.000000 4.646076 3.484634 3.828244 4.706136 1.271999 8.634505 1.385354 7.522748 2.464513 3.584637 4.672846 5.673286 3.519222 6.341152 4.396759 6.140045 5.217205 0.000000 5.500998 4.422348 3.753148 5.986386 2.451418 8.474540 2.461475 7.756427 3.825048 4.817918 5.131974 6.133550 4.751580 6.522645 4.436570 5.990811 4.946390 1.523464 0.000000 6.583675 10.248340 6.673433 9.923533 9.196461 1.266659 8.012541 1.398002 8.317012 7.223624 5.000270 3.774134 9.480925 2.540325 5.274749 3.070036 4.473388 8.531973 8.597316 0.000000 7.612477 11.422592 8.079057 10.872333 10.306641 2.444571 9.229281 2.463289 9.381993 8.168702 6.204700 4.861523 10.543099 3.846282 6.666888 4.574572 5.967658 9.751984 9.927546 1.526506 0.000000 3.863052 2.957930 4.784656 2.903905 2.234615 9.270148 2.048183 7.612792 1.115391 2.164014 4.677043 5.538445 2.131247 6.603665 5.100721 6.908929 6.230577 2.444400 3.959633 8.832745 9.825141 0.000000 2.482020 4.564214 4.089909 3.939215 3.833648 7.074642 2.758665 5.217240 2.185944 1.100480 2.801762 3.242876 3.480225 4.352911 3.692459 4.975854 4.686950 3.555433 4.701338 6.487270 7.400081 2.497411 0.000000 2.435651 4.057623 4.920660 2.586250 4.596941 8.503901 3.444522 6.442483 2.182140 1.101213 3.746139 4.301646 2.697773 5.633340 4.786014 6.371429 6.001554 4.457362 5.794259 7.800751 8.597533 2.520365 1.809708 0.000000 3.021412 2.944814 1.940448 4.018496 3.250472 7.775861 1.030224 6.533014 2.149715 2.844650 3.105580 4.390145 2.908451 5.199811 2.755902 4.996042 3.900107 2.109562 2.618862 7.645936 8.943010 2.987638 3.142016 3.853382 0.000000 2.890513 6.917272 4.586791 6.097330 6.802992 4.902278 5.242862 2.654358 5.002326 3.624293 2.154976 1.096869 5.913021 2.189551 3.418251 3.448445 3.898772 6.200357 6.862621 4.050200 4.837716 5.636043 3.215474 3.984455 5.008112 0.000000 5.782293 8.771535 4.647468 9.043105 7.851041 2.174814 6.506816 2.746816 7.226780 6.547470 3.943583 3.436411 8.338510 2.174956 3.451220 1.091020 2.183101 6.938504 6.628708 2.777184 4.291987 7.871605 5.960439 7.419288 5.931064 4.349915 0.000000 5.040735 7.045019 2.710714 7.845888 6.566190 4.680772 5.012071 4.660877 6.041913 5.837852 3.447013 3.899970 6.957922 3.432237 2.179142 2.164599 1.097767 5.432779 4.853320 5.151477 6.675990 6.801378 5.541617 6.866545 4.229805 4.996535 2.506018 0.000000 5.155006 9.075763 6.140277 8.378133 8.362368 3.223421 7.080360 1.022148 7.053819 5.749906 3.952731 2.543548 8.124117 2.079376 4.755483 3.381302 4.520421 7.794558 8.209841 2.065164 2.532521 7.563028 5.084672 6.131431 6.825174 2.316883 3.750303 5.493384 0.000000 6.192520 5.419914 4.498238 6.833872 2.684909 8.313919 3.270966 7.775119 4.536221 5.387873 5.620148 6.431751 5.628781 6.651588 4.936561 6.087296 5.207939 2.153563 1.102123 8.493876 9.783625 4.500393 5.062672 6.354120 3.515769 7.164981 6.598759 5.076259 8.262787 0.000000 6.233049 4.397548 4.387276 6.264864 2.857286 9.490342 3.088616 8.811957 4.373306 5.566557 6.031454 7.121614 5.017272 7.545091 5.283712 6.960094 5.828276 2.154012 1.104913 9.652222 11.003782 4.461966 5.593255 6.480779 3.235762 7.846946 7.581222 5.625760 9.271039 1.779369 0.000000 5.110807 4.588607 2.874875 6.125190 3.351386 7.784682 2.574270 7.169624 4.027913 4.815377 4.527725 5.570866 4.913572 5.869389 3.612610 5.195905 4.040176 2.199991 1.103464 7.980092 9.379693 4.431530 4.719499 5.868083 2.289142 6.410020 5.820145 3.848804 7.702868 1.801019 1.795492 0.000000 4.782793 0.996175 5.171528 2.387309 4.836391 11.359607 3.703753 9.772341 3.303248 4.421144 6.091343 7.371741 1.956041 8.528666 6.180540 8.585230 7.509140 4.460523 5.349127 11.045542 12.199887 3.765633 5.370583 4.605319 3.861863 7.589628 9.595868 7.840894 9.808546 6.361199 5.221044 5.494854 0.000000 4.051462 5.019572 0.988873 6.146574 5.571452 6.776947 3.631436 6.119621 4.688045 4.889252 3.256207 4.417645 5.211559 4.705019 1.993447 3.934726 2.537725 4.310631 3.886611 6.974175 8.440493 5.595949 5.023852 5.900473 2.636303 5.367344 4.659965 2.368731 6.703548 4.594166 4.397090 2.861299 5.715812 0.000000 8.274627 12.172907 8.660994 11.630324 11.250032 2.757594 10.053278 3.188873 10.229185 9.006446 6.861486 5.549576 11.325057 4.499440 7.260276 5.105362 6.493657 10.628916 10.746005 2.154417 1.103671 10.738879 8.303602 9.432970 9.688816 5.548358 4.715179 7.134139 3.303043 10.637263 11.802358 10.125622 12.919913 8.955456 0.000000 8.321431 11.961000 8.663733 11.473092 10.494662 2.749486 9.635740 3.195687 9.836952 8.684477 6.874548 5.563419 11.088793 4.506209 7.268943 5.108458 6.497348 10.019158 10.148450 2.153698 1.103534 10.183788 7.823965 9.133016 9.418843 5.573930 4.713516 7.132744 3.314721 9.886048 11.234133 9.666464 12.782093 9.003119 1.775711 0.000000 7.326949 11.238353 8.218764 10.474502 10.239179 3.368062 9.161874 2.575562 9.142516 7.826833 6.126094 4.723506 10.257936 3.991806 6.810199 4.996108 6.325252 9.756648 10.099080 2.219724 1.103849 9.554975 7.083210 8.125319 8.942907 4.452862 4.935126 7.155858 2.190551 10.006429 11.183885 9.612277 11.980181 8.692982 1.794456 1.794496 0.000000 0.5102817 0.1292076 0.1184323 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11032 LenP2D= 34272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1386.88744860478 -1386.74781210051 0.139636504266 -1387.18842933938 -0.440617238868 -1387.20843759318 -0.020008253801 -1387.37593301502 -0.167495421838 -1387.38358794437 -0.007654929344 -1387.38578130191 -0.002193357548 -1387.38603174642 -0.000250444504 -1387.38605176832 -0.000020021906 -1387.38616929610 -0.000117527781 -1387.38616886366 0.000000432448 -1387.38616993078 -0.000001067120 -1387.38617011177 -0.000000180993 -1387.38617017443 -0.000000062665 -1387.38617017846 -0.000000004030 -1387.38617017859 -0.000000000122 -1387.38617017872 -0.000000000131 -1387.38617017869 0.000000000022 -1387.38617018 18 1.382909337898e+03 -6.951584633584e+03 2.335928571366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23887555e+00 -8.16558755e-01 1.73873473e-01 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016575714 -0.033491619 -0.025090253 -0.000066826 -0.008946515 0.029156178 -0.020700245 -0.009099952 0.022277318 -0.029478310 -0.009975699 -0.062399264 -0.022606048 0.063848860 -0.024300094 0.022411603 -0.010509918 0.067998700 -0.002203470 0.004775156 -0.003956171 -0.000126968 -0.001823408 0.006231470 -0.008386356 0.015087404 0.006522733 -0.007108170 0.027101676 -0.018447164 0.013966070 0.003621516 0.007359080 0.009360886 0.002568541 0.000721963 0.020246991 0.014361542 0.039325734 0.011734286 0.007128487 -0.009685467 0.011089791 0.000936453 0.001827120 0.017078605 0.000803040 0.009195049 -0.005942620 -0.000751068 -0.003029648 0.016289796 -0.061218991 0.007113259 0.005073746 0.006485895 0.016341515 -0.029396581 0.007076489 -0.061938998 0.017800205 0.006279709 -0.005664438 0.008699389 -0.014151460 0.007275502 -0.000673300 -0.003482245 0.002915766 0.000073985 -0.001367693 0.005477780 0.000248999 0.000581409 0.002136008 -0.000515316 -0.000070766 -0.003719152 -0.005508232 -0.000005545 -0.005022853 0.000193490 -0.001336242 0.006317893 0.002525504 0.001042628 -0.000628995 -0.001014334 -0.000074122 -0.002479298 -0.002835658 -0.004483235 0.001015538 0.003825696 -0.003496326 -0.002158644 0.002101620 0.003512804 -0.004224642 -0.000625412 0.000404334 -0.001890604 -0.002083039 -0.003477976 -0.003864789 -0.002962463 -0.001167674 0.001467562 -0.003911600 0.003314514 -0.002175698 0.067998700 0.017596098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.41426380424 -1387.41428030100 -0.000016496766 -1387.41428008791 0.000000213093 -1387.41428038370 -0.000000295792 -1387.41428040359 -0.000000019893 -1387.41428041185 -0.000000008260 -1387.41428041210 -0.000000000249 -1387.41428041218 -0.000000000082 -1387.41428041217 0.000000000011 -1387.41428041 9 1.381770364381e+03 -6.854634722961e+03 2.287978030113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092073 -18.823958 -18.817030 -18.771854 -18.749831 -18.725703 -14.060300 -14.018213 -10.042842 -10.022545 -9.997079 -9.992499 -9.973319 -9.964095 -9.955225 -9.939741 -9.933924 -9.933081 -9.924062 -9.917529 -9.899950 -7.692701 -5.716371 -5.711360 -5.701195 -1.024165 -0.997784 -0.964728 -0.942868 -0.939529 -0.879440 -0.845694 -0.800362 -0.743432 -0.716022 -0.711597 -0.676987 -0.670724 -0.648529 -0.608025 -0.597196 -0.584234 -0.548106 -0.535608 -0.527312 -0.519941 -0.497784 -0.488521 -0.449781 -0.432002 -0.431037 -0.425948 -0.419047 -0.418070 -0.412133 -0.403055 -0.400703 -0.391583 -0.389098 -0.383478 -0.375619 -0.366782 -0.362086 -0.358329 -0.357578 -0.352563 -0.345091 -0.339506 -0.335161 -0.319221 -0.312197 -0.310604 -0.292753 -0.280054 -0.268703 -0.249850 -0.244036 -0.218054 -0.213886 -0.205632 -0.204218 -0.197779 -0.069498 -0.064930 -0.057000 -0.019567 -0.016806 -0.005519 0.009822 0.014409 0.033451 0.035146 0.082452 0.085233 0.094080 0.101120 0.103963 0.112421 0.116004 0.120165 0.129300 0.130938 0.139925 0.147890 0.155832 0.156530 0.160813 0.163106 0.168917 0.172112 0.175869 0.180750 0.189316 0.196857 0.203909 0.223046 0.225406 0.235492 0.240333 0.247719 0.256105 0.260395 0.264318 0.270206 0.272392 0.272920 0.284290 0.292186 0.305480 0.308995 0.310066 0.315707 0.323207 0.329401 0.335759 0.338833 0.349261 0.356008 0.371461 0.376811 0.378864 0.387956 0.392031 0.397153 0.401453 0.406799 0.412073 0.415401 0.427769 0.442309 0.456334 0.465756 0.479265 0.483219 0.486298 0.491462 0.499944 0.509866 0.528144 0.540231 0.547558 0.568644 0.577928 0.592862 0.605754 0.611241 0.617297 0.631436 0.636019 0.643082 0.658058 0.659998 0.682255 0.693335 0.714782 0.736273 0.741763 0.751724 0.762412 0.768959 0.783949 0.789606 0.797383 0.811496 0.817844 0.837356 0.843556 0.857052 0.859361 0.878381 0.896426 0.924590 0.929797 0.938174 0.952392 0.972950 0.979585 0.997794 1.010658 1.034547 1.042773 1.044296 1.055972 1.085020 1.088224 1.093352 1.104216 1.127768 1.142171 1.160269 1.176214 1.199929 1.226348 1.256739 1.271875 1.311397 1.355315 1.389975 1.434720 1.461827 1.597929 1.650214 1.666864 1.716930 1.756268 5.147444 5.197235 5.251493 7.483807 22.263529 22.372235 22.395990 22.415177 22.522549 22.543628 22.563119 22.596429 22.612791 22.624914 22.637931 22.687601 22.761935 31.476115 31.503768 41.445262 41.505222 41.527843 41.531270 41.559805 191.735582 121.096163 29.116921 29.116032 29.116980 29.117463 29.118020 22.044804 22.044791 15.957417 15.958894 15.959039 15.956465 15.956756 15.957386 15.955393 15.956901 15.953822 15.954368 15.954382 15.955145 15.955193 18.393368 17.453105 17.461138 17.473819 2.507750 2.581713 2.443746 2.837809 2.440313 2.112164 2.094832 1.636572 1.745036 1.654645 1.662519 1.625430 1.636088 1.748993 1.708619 1.654185 1.727607 1.794734 1.560706 1.661666 1.737789 1.502844 1.494907 1.556415 1.459780 1.508004 1.612671 1.117695 1.990638 1.319394 1.539826 1.540391 1.309971 1.237156 1.441214 1.355382 1.411487 1.629981 1.791638 1.742699 1.470940 1.852524 1.920968 2.063619 1.933814 1.688578 1.534468 1.771799 2.396251 1.846396 1.928273 1.751663 2.359839 2.117242 1.855153 1.966825 2.308056 1.516258 1.806742 2.269022 2.032339 2.104090 1.953971 1.760825 2.055591 1.360266 1.531706 1.624467 1.420942 1.665534 1.546775 1.368619 1.401492 1.552066 1.527345 1.759400 1.257762 1.644242 1.677398 0.966582 1.266416 1.290087 2.030562 1.272267 1.540481 1.904520 1.559729 2.030949 1.614848 1.757700 1.261586 1.577669 1.334444 1.652594 1.437829 1.261594 1.700195 1.317706 1.512700 1.472232 1.721617 1.565737 1.596328 1.676724 1.530320 1.468690 1.575970 1.789431 1.927488 1.701015 1.956910 1.607455 1.927497 2.123920 1.830475 2.033318 2.253997 2.094692 2.272994 1.871963 1.752000 2.197797 2.199363 2.257026 1.967328 2.105434 2.213954 2.553106 2.502731 2.946956 2.558625 2.628716 3.127943 2.327123 2.151046 2.209228 2.418758 2.391995 2.662712 2.720628 2.243656 2.212827 2.574474 2.158440 2.235442 2.573632 2.374128 2.517789 2.466475 2.509072 2.539091 2.606994 2.594548 2.640589 2.695859 2.679274 2.668017 2.779074 2.949575 2.770644 2.853750 2.913922 2.649815 2.863382 2.829395 2.900806 2.992957 2.845410 2.956512 2.888207 3.042342 2.984489 2.933427 2.886720 2.965598 2.563655 2.786584 2.779146 2.728138 2.846583 2.833976 2.786218 2.730808 2.883101 2.729531 2.969898 2.568129 2.649578 2.782097 2.779267 3.055281 3.242663 3.589529 3.304914 3.678107 4.750419 5.084226 5.003671 5.156620 5.166110 13.886039 13.834955 13.871493 29.770049 57.407773 57.406378 57.406022 57.404484 57.408239 57.404550 57.406536 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74106 1.22732 0.97834 1.00737 1.07460 0.88413 1.79448 1.79408 1.80609 0.21153 0.21212 0.20969 0.64904 0.63692 0.79833 0.46840 0.52440 0.76054 1.13238 0.85935 0.95773 0.88335 1.09668 1.18252 1.16240 0.31866 0.41536 0.38549 1.13227 0.85948 0.94111 0.91366 1.12451 1.26965 1.06641 0.39459 0.50093 0.28119 1.13254 0.85914 0.97756 0.85154 1.18633 1.09803 1.09002 0.39584 0.38097 0.26274 1.13252 0.85922 0.97156 0.86044 1.04836 1.07058 1.25965 0.36488 0.28631 0.43474 1.13251 0.85921 0.97259 0.86287 1.27926 1.04303 1.05781 0.42697 0.38746 0.23599 1.15916 0.83113 0.82490 0.71467 1.13137 1.02470 0.96166 0.42249 0.18106 0.13684 1.15916 0.83110 0.82616 0.74105 0.97932 1.14735 0.98900 0.12163 0.46343 0.19950 1.17429 0.81409 0.73221 0.55915 0.85834 0.95578 0.80817 0.03492 0.17576 -0.00771 1.17438 0.81413 0.71802 0.80469 0.89552 0.80199 0.92696 0.20185 0.14915 0.21512 1.17438 0.81399 0.73199 0.64826 0.86947 0.83055 0.88271 0.09274 0.24697 0.06686 1.17436 0.81400 0.74814 0.55668 0.89551 0.79416 0.93251 0.05194 0.24407 0.25102 1.17471 0.81393 0.81277 0.23733 0.83223 0.77277 0.80945 0.13979 0.15226 0.06989 1.17437 0.81411 0.76360 0.29910 0.84922 0.81925 0.90984 -0.10441 0.17772 -0.21955 1.17444 0.81392 0.76990 0.34185 0.80900 0.82418 0.89548 -0.04511 0.18196 -0.16221 1.17436 0.81406 0.75324 0.56357 0.95767 0.76663 0.89637 0.12116 0.20794 0.07772 1.17433 0.81409 0.74569 0.54686 0.90046 0.80612 0.92644 0.01909 0.26139 0.16585 1.17459 0.81422 0.79756 0.22133 0.75376 0.82535 0.88788 0.13297 0.05248 0.07680 1.17419 0.81431 0.72677 0.71104 0.92262 0.93630 0.87765 0.21430 0.22708 0.16847 1.17458 0.81418 0.79482 0.24240 0.84573 0.74184 0.87988 0.09918 0.15307 0.02943 1.17419 0.81432 0.72633 0.71933 0.91511 0.93658 0.88696 0.20134 0.23807 0.16760 0.49379 0.20773 0.50752 0.20866 0.50558 0.20174 0.47381 0.13688 0.51215 0.23529 0.50294 0.17983 0.51212 0.25966 0.49638 0.19463 0.50466 0.24220 0.50363 0.24453 0.51094 0.28440 0.47239 0.14543 0.47921 0.15082 0.50315 0.23627 0.50317 0.23580 0.51102 0.27461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.221566 -0.393929 -0.483806 -0.234712 -0.288252 -0.257705 -0.387969 -0.457713 -0.105007 -0.701809 -0.357939 -0.462377 0.184894 0.516757 0.396595 -0.332727 -0.360320 0.263061 -0.772725 0.224888 -0.779841 0.298483 0.283820 0.292686 0.389311 0.252558 0.317228 0.228226 0.308989 0.253136 0.251843 0.204664 0.382180 0.369972 0.260571 0.261031 0.214371 0.00000 1.22697405e+00 -8.57073591e-01 -3.03811830e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1187 -2.1785 -0.0772 3.8050 -140.1181 -142.0755 -113.8159 14.4885 -23.2962 -14.9565 -8.1149 -10.0723 18.1872 14.4885 -23.2962 -14.9565 -39.7706 -50.7285 68.2920 41.4187 -44.8413 -70.9727 62.6904 -3.9882 6.1105 18.6085 -8671.6079 -1207.7295 -1694.9782 635.4066 -294.8787 411.7477 -260.0212 277.8226 -229.6987 -1735.4044 -1735.2791 -469.6511 -214.4836 205.3469 58.8110 0 -1387.4142804 6.832E-9 1.046E-5 -6.0332526,-7.4885191,13.5217717,10.7718406,-17.3201376,-11.1197964 C01 [X(C13H16N2O5S1)] 1.226974 -0.8570736 -0.0303812 @ 0.000012738 0.000010822 -0.000003101 0.000016228 0.000005925 -0.000016917 0.000001897 0.000016117 0.000005574 0.000000843 0.000000048 -0.000022344 0.000013438 -0.000021407 0.000006256 -0.000005569 -0.000006510 0.000020493 -0.000003566 -0.000002848 -0.000029816 0.000003183 -0.000005083 0.000011149 0.000027452 0.000005768 0.000026339 -0.000003162 -0.000023186 0.000001768 -0.000023400 -0.000008434 0.000000877 0.000016754 0.000001221 0.000005211 -0.000021235 -0.000002500 0.000044016 -0.000007467 0.000005034 -0.000011360 0.000004294 0.000000062 -0.000006814 0.000001849 0.000001253 0.000003217 0.000005033 0.000004652 -0.000002583 -0.000022298 0.000030944 -0.000000265 0.000004207 0.000003104 0.000003532 -0.000007817 0.000005944 -0.000015709 0.000008068 0.000008820 -0.000000962 -0.000009530 -0.000003565 -0.000010603 0.000001550 -0.000000470 0.000002523 -0.000003048 0.000003867 0.000003270 0.000003797 -0.000003606 0.000005114 -0.000003665 -0.000001202 -0.000001309 0.000003762 -0.000000032 -0.000000380 -0.000002426 0.000000532 0.000000520 -0.000000012 -0.000000635 -0.000002594 0.000000161 -0.000002119 -0.000003679 -0.000001962 -0.000003445 -0.000000094 -0.000000557 -0.000003119 -0.000002904 0.000000404 -0.000000360 -0.000002078 -0.000002761 -0.000008077 -0.000004134 -0.000001507 -0.000001200 -0.000002460 -0.000001468 -0.000003008 0.000000067 -0.000004207 -0.000003304 0.000000179 296.2144999999998 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000083967 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H16N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2144999999998 0 1 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25692.inp" -scrdir="/scratch/" chk=000083967-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 000083967 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000051 0.155358 0.028462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.295921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.4720058087 250 580 250 82 82 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2144999999998 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.212990 0.000000 3.096042 4.433394 0.000000 3.533337 2.319215 5.310562 0.000000 5.379028 3.932491 5.041208 4.889220 0.000000 7.126322 10.536101 6.650840 10.477401 9.379108 0.000000 3.330583 2.715563 2.932272 3.675908 2.326865 8.220245 0.000000 5.231227 9.000928 5.672564 8.563205 8.187404 2.347489 6.876777 0.000000 2.891071 2.445192 3.832381 2.469954 2.803393 8.730432 1.455819 7.059599 0.000000 1.915263 3.700410 3.917569 2.887896 3.937431 7.801937 2.505155 5.897326 1.540771 0.000000 1.843213 5.360532 2.434517 5.190554 5.563800 5.390136 3.621628 3.744711 3.806862 2.924892 0.000000 2.811634 6.639960 3.718450 6.195252 6.423164 4.378784 4.765977 2.433180 4.827487 3.672270 1.410916 0.000000 3.308017 1.393700 4.420201 1.251230 3.831265 9.912315 2.512516 8.174317 1.536079 2.518269 4.674101 5.808669 0.000000 4.151560 7.748132 4.250008 7.526687 7.129580 2.979847 5.637979 1.424644 5.950716 4.932226 2.471283 1.419501 7.032306 0.000000 2.863116 5.407516 1.414697 5.818443 5.487170 5.328560 3.528826 4.258750 4.214212 3.807183 1.418389 2.433241 5.065930 2.835659 0.000000 4.691953 7.774383 3.756972 7.967275 7.070139 2.893908 5.576916 2.502419 6.216890 5.501009 2.852601 2.449205 7.293599 1.420363 2.458052 0.000000 4.170978 6.707861 2.467628 7.207934 6.289278 4.251373 4.624140 3.769070 5.452186 5.021645 2.453227 2.802222 6.419412 2.441058 1.413901 1.407906 0.000000 4.646076 3.484635 3.828244 4.706136 1.271999 8.634505 1.385354 7.522748 2.464513 3.584637 4.672846 5.673286 3.519222 6.341152 4.396758 6.140045 5.217205 0.000000 5.500998 4.422348 3.753148 5.986386 2.451419 8.474540 2.461475 7.756428 3.825048 4.817918 5.131974 6.133550 4.751581 6.522645 4.436570 5.990811 4.946389 1.523464 0.000000 6.583675 10.248341 6.673433 9.923534 9.196462 1.266659 8.012542 1.398003 8.317013 7.223624 5.000271 3.774134 9.480926 2.540326 5.274749 3.070036 4.473388 8.531973 8.597316 0.000000 7.612477 11.422593 8.079057 10.872334 10.306642 2.444572 9.229281 2.463288 9.381993 8.168702 6.204700 4.861524 10.543099 3.846282 6.666888 4.574572 5.967658 9.751984 9.927547 1.526506 0.000000 3.863052 2.957931 4.784657 2.903905 2.234615 9.270148 2.048183 7.612792 1.115392 2.164014 4.677043 5.538445 2.131247 6.603665 5.100722 6.908930 6.230577 2.444400 3.959634 8.832746 9.825141 0.000000 2.482020 4.564215 4.089909 3.939215 3.833648 7.074642 2.758665 5.217240 2.185944 1.100479 2.801763 3.242876 3.480225 4.352911 3.692459 4.975855 4.686950 3.555433 4.701338 6.487270 7.400081 2.497412 0.000000 2.435651 4.057624 4.920661 2.586250 4.596941 8.503902 3.444522 6.442484 2.182140 1.101214 3.746139 4.301646 2.697773 5.633341 4.786015 6.371430 6.001554 4.457362 5.794259 7.800751 8.597534 2.520366 1.809708 0.000000 3.021412 2.944815 1.940449 4.018496 3.250472 7.775861 1.030223 6.533014 2.149715 2.844650 3.105580 4.390145 2.908452 5.199811 2.755902 4.996042 3.900107 2.109561 2.618862 7.645936 8.943010 2.987638 3.142016 3.853382 0.000000 2.890512 6.917272 4.586791 6.097330 6.802992 4.902279 5.242861 2.654358 5.002326 3.624292 2.154976 1.096868 5.913020 2.189551 3.418250 3.448445 3.898772 6.200356 6.862621 4.050201 4.837717 5.636043 3.215474 3.984455 5.008111 0.000000 5.782293 8.771535 4.647467 9.043104 7.851040 2.174814 6.506816 2.746816 7.226780 6.547469 3.943583 3.436412 8.338510 2.174955 3.451220 1.091019 2.183101 6.938503 6.628707 2.777184 4.291988 7.871605 5.960439 7.419288 5.931064 4.349915 0.000000 5.040734 7.045019 2.710714 7.845887 6.566190 4.680771 5.012070 4.660878 6.041912 5.837852 3.447013 3.899970 6.957923 3.432236 2.179142 2.164599 1.097767 5.432779 4.853320 5.151478 6.675990 6.801378 5.541617 6.866545 4.229805 4.996535 2.506017 0.000000 5.155006 9.075763 6.140277 8.378134 8.362368 3.223421 7.080360 1.022147 7.053819 5.749906 3.952731 2.543548 8.124117 2.079376 4.755483 3.381302 4.520421 7.794558 8.209841 2.065164 2.532521 7.563028 5.084672 6.131432 6.825174 2.316884 3.750303 5.493384 0.000000 6.192520 5.419914 4.498238 6.833872 2.684908 8.313919 3.270966 7.775119 4.536220 5.387873 5.620148 6.431751 5.628781 6.651587 4.936561 6.087296 5.207939 2.153563 1.102123 8.493876 9.783625 4.500392 5.062672 6.354121 3.515769 7.164980 6.598758 5.076258 8.262787 0.000000 6.233048 4.397548 4.387275 6.264863 2.857286 9.490341 3.088615 8.811957 4.373306 5.566556 6.031454 7.121613 5.017272 7.545090 5.283711 6.960094 5.828275 2.154011 1.104913 9.652222 11.003782 4.461966 5.593254 6.480779 3.235761 7.846945 7.581221 5.625759 9.271039 1.779369 0.000000 5.110807 4.588607 2.874874 6.125190 3.351386 7.784681 2.574270 7.169624 4.027913 4.815377 4.527724 5.570866 4.913573 5.869388 3.612609 5.195905 4.040175 2.199991 1.103464 7.980092 9.379693 4.431530 4.719499 5.868083 2.289141 6.410019 5.820144 3.848803 7.702867 1.801019 1.795492 0.000000 4.782793 0.996175 5.171528 2.387308 4.836392 11.359607 3.703754 9.772342 3.303248 4.421144 6.091343 7.371741 1.956041 8.528666 6.180540 8.585231 7.509141 4.460524 5.349128 11.045543 12.199888 3.765633 5.370584 4.605319 3.861864 7.589627 9.595868 7.840895 9.808546 6.361199 5.221045 5.494854 0.000000 4.051462 5.019572 0.988873 6.146574 5.571452 6.776947 3.631436 6.119622 4.688046 4.889253 3.256207 4.417646 5.211560 4.705019 1.993447 3.934727 2.537724 4.310631 3.886611 6.974175 8.440493 5.595950 5.023853 5.900474 2.636303 5.367344 4.659965 2.368730 6.703548 4.594166 4.397090 2.861298 5.715813 0.000000 8.274627 12.172908 8.660994 11.630325 11.250032 2.757594 10.053278 3.188873 10.229185 9.006446 6.861487 5.549576 11.325058 4.499440 7.260277 5.105361 6.493657 10.628916 10.746006 2.154417 1.103671 10.738879 8.303602 9.432970 9.688816 5.548359 4.715179 7.134139 3.303043 10.637263 11.802357 10.125622 12.919913 8.955457 0.000000 8.321430 11.961000 8.663733 11.473092 10.494662 2.749485 9.635740 3.195686 9.836952 8.684477 6.874548 5.563419 11.088793 4.506208 7.268943 5.108457 6.497348 10.019157 10.148449 2.153698 1.103534 10.183788 7.823964 9.133016 9.418843 5.573930 4.713516 7.132743 3.314720 9.886048 11.234133 9.666463 12.782093 9.003119 1.775710 0.000000 7.326949 11.238354 8.218764 10.474503 10.239180 3.368062 9.161875 2.575562 9.142517 7.826833 6.126095 4.723507 10.257937 3.991807 6.810200 4.996108 6.325252 9.756649 10.099081 2.219724 1.103849 9.554975 7.083211 8.125320 8.942908 4.452863 4.935126 7.155859 2.190551 10.006429 11.183885 9.612277 11.980182 8.692983 1.794455 1.794496 0.000000 C13H16N2O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2144999999998 AuxInfo=1/0/N:21,19,16,17,12,10,20,18,14,9,15,11,13,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1,20.1/rA:37SOOO1O1O1NNCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s9;s1;s11;s2s4s9;s8s12;s3s11;s14;s15s16;s5s7;s18;s6s8;s20;s9;s10;s10;s7;s12;s16;s17;s8;s19;s19;s19;s2;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102817 0.1292076 0.1184323 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= 13203 NPrTT= 66918 LenC2= 11032 LenP2D= 34272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1386.90974850673 -1386.62039690497 0.289351601758 -1387.18965918960 -0.569262284626 -1387.25973347073 -0.070074281136 -1387.40273186019 -0.142998389456 -1387.41119758873 -0.008465728546 -1387.41381827898 -0.002620690242 -1387.41406930227 -0.000251023294 -1387.41410000672 -0.000030704451 -1387.41423886200 -0.000138855283 -1387.41423595972 0.000002902285 -1387.41423984425 -0.000003884530 -1387.41423981845 0.000000025796 -1387.41423988708 -0.000000068625 -1387.41423988923 -0.000000002151 -1387.41423988966 -0.000000000431 -1387.41423988969 -0.000000000034 -1387.41423988974 -0.000000000045 -1387.41423989 18 1.381770636487e+03 -6.854635144622e+03 2.287978262437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128601. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.43D+02 1.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.47D+02 3.75D+00. 111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.52D-01 4.85D-02. 111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.94D-04 1.23D-03. 91 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.43D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.37D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.49D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.140 -9.725 185.963 -13.996 -18.714 142.866 415.715 -35.145 369.490 -22.070 -52.405 275.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3110.300S Thu Oct 5 07:40:55 2017 -88.09206 -18.82396 -18.81702 -18.77185 -18.74982 -18.72571 -14.06030 -14.01820 -10.04284 -10.02254 -9.99709 -9.99249 -9.97332 -9.96410 -9.95520 -9.93974 -9.93392 -9.93307 -9.92406 -9.91753 -9.89995 -7.69269 -5.71636 -5.71135 -5.70119 -1.02416 -0.99779 -0.96472 -0.94287 -0.93954 -0.87944 -0.84570 -0.80036 -0.74343 -0.71602 -0.71159 -0.67698 -0.67072 -0.64853 -0.60802 -0.59719 -0.58423 -0.54811 -0.53561 -0.52731 -0.51994 -0.49778 -0.48852 -0.44978 -0.43200 -0.43103 -0.42595 -0.41904 -0.41807 -0.41213 -0.40305 -0.40071 -0.39158 -0.38910 -0.38348 -0.37562 -0.36678 -0.36208 -0.35833 -0.35758 -0.35256 -0.34509 -0.33951 -0.33516 -0.31922 -0.31219 -0.31061 -0.29274 -0.28005 -0.26870 -0.24985 -0.24403 -0.21805 -0.21389 -0.20563 -0.20422 -0.19779 -0.06949 -0.06493 -0.05700 -0.01957 -0.01681 -0.00551 0.00982 0.01442 0.03346 0.03515 0.08246 0.08524 0.09408 0.10112 0.10396 0.11242 0.11600 0.12016 0.12929 0.13094 0.13993 0.14789 0.15582 0.15653 0.16081 0.16311 0.16891 0.17212 0.17587 0.18076 0.18933 0.19686 0.20393 0.22305 0.22542 0.23548 0.24031 0.24772 0.25610 0.26040 0.26431 0.27021 0.27239 0.27290 0.28431 0.29219 0.30550 0.30900 0.31007 0.31570 0.32322 0.32941 0.33576 0.33883 0.34926 0.35602 0.37146 0.37681 0.37889 0.38797 0.39205 0.39716 0.40146 0.40679 0.41207 0.41539 0.42777 0.44233 0.45634 0.46576 0.47926 0.48320 0.48630 0.49147 0.49994 0.50986 0.52812 0.54021 0.54756 0.56864 0.57791 0.59285 0.60576 0.61125 0.61732 0.63143 0.63603 0.64306 0.65807 0.66000 0.68227 0.69334 0.71478 0.73627 0.74178 0.75174 0.76241 0.76895 0.78395 0.78959 0.79736 0.81150 0.81785 0.83737 0.84355 0.85708 0.85938 0.87838 0.89643 0.92460 0.92979 0.93818 0.95239 0.97296 0.97959 0.99778 1.01068 1.03454 1.04277 1.04429 1.05595 1.08502 1.08822 1.09336 1.10423 1.12777 1.14217 1.16027 1.17624 1.19993 1.22633 1.25673 1.27185 1.31138 1.35528 1.38998 1.43474 1.46181 1.59794 1.65021 1.66687 1.71690 1.75622 5.14748 5.19724 5.25148 7.48382 22.26354 22.37224 22.39599 22.41518 22.52255 22.54363 22.56313 22.59643 22.61279 22.62492 22.63793 22.68761 22.76194 31.47611 31.50378 41.44526 41.50522 41.52784 41.53128 41.55980 191.73559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.221576 -0.393933 -0.483791 -0.234716 -0.288199 -0.257733 -0.388036 -0.457754 -0.104696 -0.702223 -0.357745 -0.462329 0.184901 0.516709 0.396355 -0.332719 -0.360188 0.262948 -0.772779 0.224974 -0.779881 0.298446 0.283853 0.292788 0.389321 0.252564 0.317232 0.228193 0.309002 0.253160 0.251853 0.204703 0.382165 0.369972 0.260581 0.261047 0.214378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N N C C C C C C C C C C C C C 0.221576 -0.011768 -0.113819 -0.234716 -0.288199 -0.257733 0.001285 -0.148751 0.193750 -0.125582 -0.357745 -0.209765 0.184901 0.516709 0.396355 -0.015487 -0.131995 0.262948 -0.063063 0.224974 -0.043875 0.00000 -1.26678198e+00 -1.48929391e-01 -7.83085304e-01 2.67139787e+02 -9.72460519e+00 1.85963406e+02 -1.39957053e+01 -1.87137798e+01 1.42865913e+02 -7.4652 -2.6672 -0.0019 -0.0012 0.0010 4.3268 10.9755 25.3691 39.6822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5859 25.3226 39.6654 50.3821 52.5878 60.0595 69.1500 75.0409 83.9595 90.2309 102.7495 116.3535 141.6721 179.4200 193.7395 224.7155 233.1172 266.8687 294.5659 319.4422 330.7210 347.0731 359.2624 376.7854 393.1867 445.6179 458.6422 479.5858 501.5970 508.2920 518.3090 574.3244 586.1031 600.3329 609.0358 622.1830 624.6987 643.2571 646.0849 688.7500 702.9520 719.0480 775.0034 787.9170 798.2676 823.7868 866.0734 889.2569 913.0119 947.0455 951.4210 975.0548 990.0476 996.6890 1010.7191 1029.8853 1040.5048 1042.9113 1078.6050 1126.0260 1134.8029 1162.5245 1212.1691 1215.5891 1226.1094 1229.9047 1254.4723 1280.3506 1293.1012 1302.8733 1303.0955 1329.7471 1363.6723 1383.4441 1389.8772 1393.8760 1411.2985 1449.2683 1450.0278 1466.4980 1470.1052 1488.2165 1504.5719 1511.5463 1589.5906 1611.9685 1616.1864 1624.1952 1647.5295 2928.5748 2996.1825 2996.8281 3052.4074 3090.8111 3098.4992 3099.5340 3112.6254 3119.6360 3127.3585 3136.2773 3195.5810 3398.1189 3510.4854 3536.4253 3588.2879 6.4180 6.8566 10.6659 5.5080 4.6432 3.0820 1.3191 1.6180 2.9471 3.3591 3.4751 4.1641 5.7470 6.6395 7.0198 5.1993 7.6518 3.8820 5.5664 3.6297 1.2583 3.0690 4.3405 5.2898 5.8323 3.6570 2.9618 4.8832 4.1811 4.5149 3.8100 3.4535 3.5822 3.3089 2.6696 5.8259 4.2200 1.4341 1.5703 6.7434 4.2344 3.4606 4.5961 1.4353 2.0201 1.4477 5.3297 1.5866 2.4802 6.4214 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