Gaussian 09 GINC-KIMIK2023 CBGUSER 000191280 EM64L-G09RevD.01 20-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 138.0578 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16422.inp" -scrdir="/scratch/" chk=000191280.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 000191280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 6 17 8 10 9 21 9 7 15 16 7 8 11 9 12 13 14 18 19 20 1.4332 0.9801 1.4475 1.4392 1.3729 0.9967 1.2077 1.4792 1.0199 1.017 1.5563 1.5363 1.1185 1.5272 1.1306 1.1057 1.1051 1.094 1.0939 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 7 7 15 1 1 1 7 7 8 5 5 5 6 6 9 2 2 2 6 6 13 3 3 4 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 17 10 21 15 16 16 7 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 4 7 7 18 19 20 19 20 20 110.4864 113.2182 112.5933 111.2025 111.098 107.0984 110.8236 104.0625 110.0397 112.5118 108.7714 110.5725 108.4209 111.4167 109.5471 111.9594 106.5735 108.7907 102.7593 110.0913 110.0281 113.2763 110.7476 109.7408 120.3032 111.3166 128.3121 110.6505 110.6358 102.4016 111.3341 110.7924 110.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 10 8 8 8 21 21 15 15 15 16 16 16 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 5 5 6 6 12 12 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 8 8 8 10 10 10 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 11 6 13 14 18 19 20 4 7 6 9 12 6 9 12 5 9 12 5 9 12 5 9 12 2 13 14 2 13 14 2 13 14 3 4 3 4 3 4 -75.6486 163.183 44.6959 -178.1903 -57.2427 63.8307 62.035 -61.8391 -179.8467 -3.6254 179.1318 -80.7153 42.9278 163.3537 160.0957 -76.2612 44.1646 77.8067 -45.51 -164.3497 -166.151 70.5323 -48.3074 -43.2897 -166.6064 74.5539 -157.2319 84.0282 -39.7617 82.7339 -36.006 -159.796 -39.1109 -157.8508 78.3592 164.8552 -12.1106 -73.5347 109.4994 43.9856 -132.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3257 LenP2D= 11537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00284 0.00315 0.00536 0.00597 0.01067 0.02062 0.02075 0.02541 0.03722 0.04370 0.04984 0.05461 0.05606 0.05751 0.05821 0.06247 0.07592 0.09997 0.10508 0.10903 0.12877 0.15612 0.15751 0.15958 0.15994 0.16114 0.16294 0.16863 0.17413 0.18310 0.19496 0.22598 0.23162 0.25113 0.25571 0.26582 0.28310 0.30125 0.30578 0.31733 0.32985 0.33145 0.33730 0.33963 0.34153 0.34372 0.37417 0.38125 0.40500 0.43556 0.44395 0.44953 0.48137 0.48422 0.51718 0.92558 RFO step: Lambda=-5.08316326D-08. 1 2 0.00054628 0.00000026 0.00000025 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.74956 1.89652 2.77516 2.75764 2.63532 1.88284 2.36724 2.79457 1.93820 1.93143 2.96833 2.88450 2.10497 2.88516 2.09771 2.09175 2.09859 2.09839 2.09978 2.08185 1.80502 1.95806 1.89690 1.98584 2.00474 1.99409 1.89501 1.89556 1.93489 2.03671 1.82333 1.87720 1.85251 1.86849 2.00692 1.99857 1.87305 1.86881 1.84681 1.93751 1.92999 1.94311 1.90231 1.90356 2.12469 1.97332 2.18459 1.94056 1.94717 1.85719 1.90052 1.91033 1.90737 -0.73799 -2.96892 1.25543 -2.99616 -0.88575 1.22955 1.06920 -1.05616 -3.13512 -0.01862 -3.12514 -2.40627 -0.26441 1.80913 1.53221 -2.60911 -0.53557 0.96022 -1.09708 3.11445 3.10833 1.05103 -1.02063 -1.10520 3.12068 1.04903 -3.06136 1.11506 -0.98548 1.07400 -1.03277 -3.13330 -0.96625 -3.07302 1.10963 3.10578 0.00068 -1.12921 2.04887 0.94484 -2.16026 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00005 0.00004 0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00009 -0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00013 0.00000 0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00001 -0.00002 0.00005 -0.00001 0.00004 -0.00004 0.00005 0.00002 -0.00008 0.00000 0.00005 0.00001 0.00006 -0.00006 -0.00002 0.00002 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 0.00006 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00001 -0.00025 -0.00016 -0.00027 0.00084 0.00079 0.00079 0.00012 0.00007 0.00009 -0.00008 0.00014 -0.00020 -0.00019 -0.00020 -0.00029 -0.00028 -0.00029 0.00012 0.00005 0.00007 0.00010 0.00003 0.00005 0.00011 0.00004 0.00006 0.00032 0.00029 0.00031 0.00038 0.00035 0.00038 0.00040 0.00037 0.00040 -0.00022 0.00001 -0.00018 0.00005 -0.00018 0.00005 -0.00008 -0.00006 -0.00011 0.00000 -0.00008 -0.00003 0.00005 0.00001 0.00001 0.00003 0.00011 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00012 0.00015 0.00010 0.00000 0.00009 0.00002 0.00004 -0.00008 -0.00004 0.00008 -0.00001 0.00001 0.00017 0.00002 0.00001 -0.00021 -0.00007 0.00006 0.00021 0.00007 0.00004 -0.00011 -0.00007 -0.00012 0.00005 0.00003 -0.00007 -0.00005 0.00002 0.00011 -0.00007 0.00003 -0.00005 -0.00001 -0.00008 -0.00002 -0.00025 -0.00022 -0.00030 0.00051 0.00061 0.00059 -0.00009 -0.00030 -0.00035 -0.00048 -0.00039 -0.00046 -0.00059 -0.00050 0.00030 0.00028 0.00038 0.00029 0.00027 0.00037 0.00033 0.00031 0.00041 -0.00031 -0.00046 -0.00019 -0.00036 -0.00051 -0.00024 -0.00039 -0.00054 -0.00027 0.00005 -0.00018 0.00016 -0.00006 -0.00001 -0.00023 -0.00009 -0.00002 -0.00019 -0.00002 -0.00012 -0.00003 0.00006 0.00002 -0.00001 0.00002 0.00024 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00018 0.00014 0.00008 0.00004 0.00007 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00006 0.00019 0.00008 -0.00004 -0.00023 -0.00005 0.00004 0.00018 0.00014 0.00002 -0.00017 -0.00001 -0.00015 0.00006 0.00000 -0.00006 -0.00005 0.00004 0.00007 -0.00003 0.00003 -0.00005 -0.00026 -0.00024 -0.00029 0.00059 0.00058 0.00049 0.00063 0.00068 0.00068 -0.00016 -0.00015 -0.00055 -0.00067 -0.00059 -0.00075 -0.00087 -0.00079 0.00042 0.00032 0.00045 0.00039 0.00029 0.00042 0.00045 0.00035 0.00047 0.00001 -0.00017 0.00013 0.00003 -0.00015 0.00014 0.00001 -0.00017 0.00013 -0.00018 -0.00017 -0.00002 -0.00001 -0.00020 -0.00019 2.74947 1.89650 2.77497 2.75762 2.63520 1.88281 2.36731 2.79460 1.93819 1.93145 2.96857 2.88450 2.10496 2.88517 2.09765 2.09177 2.09863 2.09840 2.09980 2.08185 1.80485 1.95820 1.89698 1.98589 2.00482 1.99415 1.89502 1.89554 1.93488 2.03670 1.82331 1.87725 1.85270 1.86856 2.00688 1.99834 1.87300 1.86885 1.84699 1.93764 1.93000 1.94294 1.90231 1.90341 2.12474 1.97332 2.18453 1.94051 1.94721 1.85725 1.90049 1.91036 1.90732 -0.73826 -2.96916 1.25514 -2.99557 -0.88518 1.23004 1.06983 -1.05548 -3.13444 -0.01879 -3.12529 -2.40682 -0.26508 1.80855 1.53146 -2.60998 -0.53636 0.96064 -1.09675 3.11490 3.10872 1.05132 -1.02021 -1.10476 3.12103 1.04950 -3.06135 1.11489 -0.98535 1.07403 -1.03292 -3.13316 -0.96624 -3.07319 1.10976 3.10560 0.00051 -1.12923 2.04886 0.94465 -2.16045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000017 0.002372 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146704e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 6 17 8 10 9 21 9 7 15 16 7 8 11 9 12 13 14 18 19 20 1.455 1.0036 1.4686 1.4593 1.3946 0.9964 1.2527 1.4788 1.0257 1.0221 1.5708 1.5264 1.1139 1.5268 1.1101 1.1069 1.1105 1.1104 1.1112 1.1017 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 9 7 7 15 1 1 1 7 7 8 5 5 5 6 6 9 2 2 2 6 6 13 3 3 4 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 17 10 21 15 16 16 7 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 4 7 7 18 19 20 19 20 20 103.4202 112.1884 108.6842 113.7804 114.8633 114.2532 108.5761 108.6076 110.8613 116.6947 104.469 107.5554 106.1413 107.0563 114.9881 114.5093 107.318 107.0747 105.8146 111.0109 110.5801 111.332 108.9945 109.0662 121.7356 113.0629 125.1677 111.186 111.5644 106.409 108.8918 109.4538 109.2843 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 10 10 10 8 8 8 21 21 15 15 15 16 16 16 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 5 5 6 6 12 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 8 8 8 10 10 10 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 11 6 13 14 18 19 20 4 7 6 9 12 6 9 12 5 9 12 5 9 12 5 9 12 2 13 14 2 13 14 2 13 14 3 4 3 4 3 -42.2839 -170.1065 71.9306 -171.6673 -50.7499 70.4479 61.2605 -60.5134 -179.629 -1.067 -179.0573 -137.8691 -15.1494 103.6558 87.7894 -149.4909 -30.6857 55.0168 -62.8579 178.4449 178.0942 60.2195 -58.4777 -63.3234 178.8019 60.1047 -175.4031 63.888 -56.4638 61.5357 -59.1731 -179.5249 -55.3622 -176.0711 63.5771 177.9479 0.0387 -64.699 117.3919 54.1354 -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 0 138.0578 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.521958 0.000000 3.479501 3.837948 0.000000 3.379378 5.213284 2.239824 0.000000 3.063878 4.198775 3.676843 2.858812 0.000000 1.433227 2.331911 3.078325 3.473089 2.462757 0.000000 2.462151 3.091673 2.396218 2.465341 1.479218 1.556326 0.000000 2.341900 1.447483 2.995756 4.255071 3.830687 1.536332 2.571651 0.000000 2.845140 4.043368 1.372941 1.207708 2.484016 2.555826 1.527231 3.171026 0.000000 4.708019 1.439228 4.531705 6.274914 5.574303 3.674042 4.369318 2.410222 5.083217 0.000000 2.098526 2.419430 4.111457 4.350252 2.570866 1.118494 2.189405 2.195221 3.497586 3.828423 0.000000 3.386564 2.712185 2.554622 3.224448 2.141404 2.168959 1.130648 2.688691 2.173296 3.854508 2.587779 0.000000 2.839035 2.101754 2.189203 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-0.00126 0.02909 -0.01664 0.02567 -0.00559 -0.04587 0.03010 0.02818 -0.08923 1.37035 0.11860 -0.09969 0.01059 0.02470 -0.40320 0.13506 0.19169 0.20659 -0.53484 -0.35384 0.17383 -0.26392 0.06656 -0.24709 -0.06653 -0.33876 -0.10058 -0.28856 -0.12303 -0.37315 -0.12486 0.06606 -0.02567 0.13565 -0.64334 -0.22871 -0.27700 0.15659 -0.29556 0.02991 0.19178 0.25285 -0.05240 -0.23016 -0.12333 -0.04252 -0.10633 0.04041 -0.06878 -0.29315 -0.09335 -0.91761 -0.58278 0.63751 1.02612 -0.35849 -1.03829 -0.29114 0.17702 -0.07090 -0.20736 -0.15880 0.80681 0.08806 0.02068 -0.23694 0.38889 -0.18296 -0.01641 0.04177 0.48455 -0.10511 -0.47731 0.05106 -0.14905 0.26414 0.20450 -0.04258 0.32742 -0.01310 -0.02787 0.03532 0.03993 0.05015 -0.01126 -0.00374 -0.01753 0.00310 0.01288 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85951 0.94093 0.91060 1.15991 1.18697 1.11586 0.36447 0.39049 0.39099 1.13234 0.85944 0.94210 0.89728 1.00605 1.29301 1.13213 0.19535 0.44449 0.37747 1.13231 0.85943 0.95006 0.87192 1.21212 1.08174 1.17455 0.42524 0.30746 0.40805 1.13246 0.85922 0.97517 0.82125 1.08902 1.21289 1.10940 0.20465 0.42116 0.37561 1.15937 0.83102 0.84141 0.78450 0.99836 1.09745 0.97149 0.24471 0.41286 0.19965 1.17447 0.81395 0.74967 0.55703 0.84238 0.88900 0.80766 0.02836 0.17148 0.04713 1.17435 0.81407 0.73172 0.59822 0.86845 0.85703 0.87643 0.06209 0.10559 0.16218 1.17439 0.81409 0.74619 0.63561 0.80747 0.97475 0.81768 0.06539 0.21377 0.09791 1.17463 0.81391 0.81266 0.21961 0.85721 0.81343 0.78071 0.10794 0.11174 0.14528 1.17433 0.81431 0.75277 0.64492 0.77264 0.91502 0.96422 0.08668 0.16349 0.20525 0.50602 0.23627 0.49675 0.23931 0.51215 0.23387 0.51495 0.26572 0.50514 0.22740 0.50742 0.21857 0.49172 0.15788 0.51920 0.27586 0.51914 0.27583 0.51600 0.25394 0.46960 0.15182 -0.7182 1.4058 0.0569 1.5796 -58.2282 -54.3399 -60.6532 -4.1742 -4.5213 0.3252 -0.4878 3.4005 -2.9128 -4.1742 -4.5213 0.3252 -29.9050 16.9222 5.0748 16.9831 -6.2840 -2.3025 9.2488 19.6937 19.2087 0.9637 -1319.6167 -373.0061 -293.7001 -101.7507 -6.8732 -32.7512 -5.3612 10.6900 -25.6315 -289.7884 -251.6463 -128.1328 -17.2694 29.5011 1.1433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674053 0.000000 3.693361 3.327929 0.000000 3.622513 4.968821 2.313396 0.000000 2.766509 4.308598 3.681708 2.710206 0.000000 1.455006 2.389223 3.089582 3.584345 2.438404 0.000000 2.457748 3.000773 2.438020 2.470508 1.478824 1.570775 0.000000 2.421636 1.468553 2.985864 4.341037 3.855653 1.526414 2.636568 0.000000 3.033198 3.723205 1.394553 1.252692 2.417109 2.605396 1.526763 3.202966 0.000000 4.844120 1.459279 3.901766 5.928290 5.686448 3.720486 4.296576 2.429977 4.695868 0.000000 2.124177 2.556942 4.045733 4.444300 2.629459 1.113901 2.140665 2.143925 3.500255 3.972257 0.000000 3.396950 2.638648 2.632902 3.163761 2.192273 2.176614 1.110059 2.857238 2.135061 3.880007 2.428438 0.000000 2.727851 2.132500 2.358048 3.974067 4.216428 2.187335 2.913982 1.106906 2.910478 2.639382 3.083241 3.232521 0.000000 2.633771 2.129900 4.011738 5.257151 4.597995 2.160244 3.570073 1.110527 4.198958 2.788299 2.486667 3.855596 1.805991 0.000000 3.372189 5.102362 3.796711 2.217432 1.025651 3.268439 2.112367 4.601731 2.417296 6.406437 3.619858 2.813361 4.766940 5.395428 0.000000 3.426536 4.556415 4.468714 3.646915 1.022069 2.920413 2.121920 4.336148 3.297760 5.981168 2.710883 2.433087 4.880706 5.014579 1.719824 0.000000 1.003593 4.333287 4.024287 3.369783 2.157768 1.949886 2.409982 3.249397 3.040886 5.611066 2.398251 3.438143 3.563262 3.568908 2.664930 2.820081 0.000000 5.032303 2.129259 3.386644 5.605741 5.883854 4.039796 4.419093 2.720341 4.443117 1.110418 4.547832 4.083531 2.455940 3.227678 6.463885 6.326655 5.804815 0.000000 5.073681 2.134505 4.717322 6.683914 6.344949 4.137027 5.020753 2.720493 5.472530 1.111158 4.316058 4.745166 2.984150 2.619969 7.118301 6.637925 5.938080 1.807401 0.000000 5.705674 2.061907 4.535998 6.546092 6.170324 4.446977 4.824319 3.353501 5.309481 1.101669 4.527025 4.177466 3.651507 3.746372 6.898703 6.328652 6.388023 1.805974 1.804687 0.000000 4.374971 4.252336 0.996358 2.375839 4.372236 3.986126 3.295463 3.851108 1.956463 4.649847 4.987485 3.544523 3.055661 4.807350 4.288282 5.221078 4.660758 3.960062 5.431665 5.280393 0.000000 1.8177668 0.8929669 0.7277389 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3265 LenP2D= 11593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -551.835149756521 -551.915889275212 -0.080739518690 -552.003018326067 -0.087129050856 -551.337323890690 0.665694435377 -551.998483714616 -0.661159823926 -552.076090313186 -0.077606598570 -552.077186846119 -0.001096532933 -552.077322979461 -0.000136133343 -552.077335334811 -0.000012355350 -552.077377071832 -0.000041737021 -552.077376868523 0.000000203309 -552.077377242195 -0.000000373671 -552.077377274528 -0.000000032333 -552.077377293573 -0.000000019045 -552.077377293799 -0.000000000226 -552.077377293824 -0.000000000025 -552.077377293834 -0.000000000010 -552.077377294 17 5.501222545971e+02 -2.466779612872e+03 7.791446530549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29203275. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82550224e-01 5.53072411e-01 2.23887323e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013546587 -0.006806559 0.020618144 0.002042516 -0.003093556 -0.010549740 -0.022831455 0.018875109 0.008055286 0.067464839 -0.007955910 0.009032879 -0.004600890 0.004270514 0.000104297 -0.010785927 0.009051083 0.004440546 -0.009348756 -0.006732962 -0.017409388 -0.002005352 -0.004948255 -0.007801166 -0.046222656 0.001141841 -0.011556995 0.000593793 -0.004745489 -0.014092176 -0.000707242 0.011064295 -0.000534590 0.009395714 -0.008181514 0.008872479 0.002839942 -0.001234413 0.001818474 0.002645475 -0.003328386 0.002963822 0.006274881 -0.004405292 0.006591940 0.001782813 0.002957038 -0.010541456 0.006042738 -0.005406521 -0.001383496 -0.002594005 0.010318350 0.003987486 -0.007370183 -0.001572961 0.008371400 -0.008602598 0.004088314 0.001138967 0.002439766 -0.003354726 -0.002126715 0.067464839 0.013065043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.094310043625 -552.094324943067 -0.000014899441 -552.094324736212 0.000000206855 -552.094325071069 -0.000000334857 -552.094325094376 -0.000000023308 -552.094325109830 -0.000000015454 -552.094325109950 -0.000000000120 -552.094325109967 -0.000000000017 -552.094325109963 0.000000000003 -552.094325110 9 5.496352860917e+02 -2.465397878677e+03 7.787318058634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29203894. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.823795 -18.779558 -18.760545 -18.745290 -13.994880 -10.048954 -9.957633 -9.953123 -9.935279 -9.934104 -1.031259 -0.949868 -0.931944 -0.919607 -0.820790 -0.698625 -0.654903 -0.600548 -0.569958 -0.526930 -0.483908 -0.448986 -0.445344 -0.441733 -0.421438 -0.402218 -0.400011 -0.388945 -0.385807 -0.371766 -0.351160 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0.00164 0.06932 -0.01439 0.06354 -0.00757 0.01292 -0.02142 0.03064 0.00293 0.01252 -0.00968 0.03025 1.22635 -0.45285 0.07620 0.29213 -0.10677 0.48756 0.29628 0.40448 0.03404 0.12478 -0.39293 0.31359 0.05414 -0.01463 -0.10574 -0.36981 -0.40491 -0.06656 -0.11675 0.06843 -0.08998 0.16966 -0.12873 0.19495 -0.02635 -0.63162 -0.13204 -0.37793 0.27199 -0.36822 0.39089 -0.20015 0.32996 -0.08642 -0.12536 0.37234 0.12699 0.02206 -0.01611 0.06642 -0.23785 -0.19757 -0.62532 -0.87073 0.23366 -0.49832 0.17480 1.09454 -0.64012 -0.16192 0.95261 -0.35590 -0.58427 -0.16610 -0.39586 -0.39569 0.05188 -0.14901 0.24146 -0.36063 -0.15705 0.05957 0.17291 -0.55037 0.02500 -0.18183 -0.30831 0.22136 -0.29890 -0.01740 0.32108 -0.00758 -0.03681 0.03987 -0.05613 0.04132 -0.00592 -0.00429 0.00268 0.00608 -0.01470 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85947 0.94362 0.92087 1.03792 1.28617 1.11680 0.26854 0.49024 0.39077 1.13238 0.85942 0.94309 0.90894 1.06088 1.25105 1.09999 0.26312 0.39907 0.37644 1.13237 0.85935 0.95531 0.88893 1.17842 1.07035 1.19612 0.40218 0.29347 0.43152 1.13254 0.85916 0.97672 0.85291 1.06849 1.21763 1.08897 0.23206 0.42398 0.39050 1.15925 0.83125 0.82144 0.78676 0.92902 1.08651 1.07709 0.18972 0.40108 0.38052 1.17447 0.81401 0.74653 0.53753 0.84319 0.87141 0.82191 0.00802 0.15734 0.06951 1.17435 0.81411 0.73399 0.58979 0.85340 0.84296 0.90590 0.04074 0.05333 0.20603 1.17440 0.81413 0.74597 0.62262 0.83965 0.94227 0.80939 0.08672 0.17044 0.09315 1.17469 0.81394 0.81201 0.24101 0.82325 0.83485 0.75812 0.08464 0.12442 0.15819 1.17437 0.81435 0.74921 0.65795 0.79145 0.88957 0.94675 0.10296 0.15778 0.20633 0.51522 0.27756 0.50607 0.21756 0.51157 0.26873 0.51307 0.26947 0.48723 0.18624 0.49931 0.21129 0.46802 0.16415 0.51215 0.27973 0.51258 0.28435 0.51441 0.25640 0.47136 0.14573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C H H H H H H H H H H H -0.446734 -0.294378 -0.408011 -0.242948 -0.662633 -0.043915 -0.214612 -0.298729 0.174892 -0.490715 0.207213 0.276370 0.219698 0.217463 0.326530 0.289394 0.367833 0.208118 0.203065 0.229194 0.382904 0.00000 -4.97451061e-01 6.39589745e-01 -6.18560169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2644 1.6257 -1.5722 2.5910 -58.6626 -57.2626 -57.8708 -4.0964 -6.8387 6.7257 -0.7306 0.6694 0.0612 -4.0964 -6.8387 6.7257 -20.2983 29.7689 -3.6650 5.3929 -6.3496 -0.7805 12.0211 6.2952 3.8491 6.5487 -1214.2574 -481.3900 -233.6934 -70.4354 2.2542 7.9259 34.1546 16.9997 16.8298 -309.2815 -238.6884 -119.2643 -15.2272 10.7514 -8.3625 0 -552.0943251 4.837E-9 2.545E-5 -0.5431939,0.4976735,0.0455204,-3.0455668,-5.084421,5.0003857 C01 [X(C5H11N1O4)] -0.4974511 0.6395897 -0.6185602 @ -0.000021379 0.000008262 -0.000011715 0.000018656 -0.000006838 0.000062752 0.000028140 -0.000014095 -0.000005827 0.000052545 0.000000000 0.000006600 0.000018148 0.000012391 -0.000016895 0.000005480 -0.000016153 0.000065760 0.000028265 0.000019273 -0.000035949 -0.000028816 0.000017048 -0.000088357 -0.000096455 0.000024372 0.000039371 0.000000426 -0.000002482 -0.000036998 0.000004224 0.000002241 -0.000000380 0.000012443 -0.000008841 0.000017550 0.000003680 -0.000007805 0.000009587 -0.000001584 -0.000009015 0.000009156 0.000009304 0.000008809 -0.000002427 0.000010032 -0.000009882 -0.000010383 -0.000015034 0.000005003 -0.000009735 0.000001678 -0.000001075 0.000003532 -0.000006744 0.000000583 0.000000169 -0.000008182 -0.000005209 0.000003406 -0.000014827 -0.000016588 0.000000784 138.0578 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191280 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17242.inp" -scrdir="/scratch/" chk=000191280-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 000191280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000119 0.000037 0.041489 0.014418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.887014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.9364340014 122 284 122 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674053 0.000000 3.693361 3.327929 0.000000 3.622512 4.968821 2.313397 0.000000 2.766509 4.308598 3.681709 2.710206 0.000000 1.455006 2.389223 3.089582 3.584344 2.438404 0.000000 2.457748 3.000773 2.438020 2.470508 1.478824 1.570774 0.000000 2.421637 1.468553 2.985865 4.341037 3.855654 1.526414 2.636569 0.000000 3.033198 3.723205 1.394554 1.252692 2.417109 2.605395 1.526763 3.202966 0.000000 4.844120 1.459279 3.901766 5.928290 5.686448 3.720487 4.296577 2.429977 4.695868 0.000000 2.124177 2.556942 4.045733 4.444300 2.629459 1.113901 2.140666 2.143925 3.500255 3.972258 0.000000 3.396951 2.638648 2.632903 3.163761 2.192273 2.176614 1.110060 2.857239 2.135062 3.880007 2.428439 0.000000 2.727851 2.132500 2.358047 3.974066 4.216428 2.187335 2.913982 1.106906 2.910478 2.639383 3.083241 3.232521 0.000000 2.633771 2.129900 4.011738 5.257150 4.597995 2.160244 3.570073 1.110526 4.198957 2.788299 2.486667 3.855596 1.805991 0.000000 3.372189 5.102362 3.796711 2.217432 1.025651 3.268438 2.112366 4.601731 2.417296 6.406437 3.619858 2.813361 4.766939 5.395428 0.000000 3.426536 4.556415 4.468715 3.646916 1.022069 2.920413 2.121920 4.336149 3.297761 5.981168 2.710883 2.433087 4.880706 5.014579 1.719824 0.000000 1.003593 4.333287 4.024287 3.369783 2.157768 1.949886 2.409981 3.249397 3.040885 5.611066 2.398250 3.438144 3.563261 3.568907 2.664931 2.820082 0.000000 5.032303 2.129259 3.386643 5.605741 5.883854 4.039796 4.419093 2.720341 4.443117 1.110418 4.547832 4.083531 2.455940 3.227678 6.463884 6.326656 5.804814 0.000000 5.073681 2.134505 4.717321 6.683913 6.344949 4.137028 5.020753 2.720493 5.472530 1.111158 4.316058 4.745166 2.984151 2.619969 7.118300 6.637925 5.938080 1.807401 0.000000 5.705674 2.061907 4.535998 6.546092 6.170324 4.446977 4.824319 3.353500 5.309480 1.101668 4.527024 4.177465 3.651507 3.746371 6.898702 6.328652 6.388022 1.805975 1.804687 0.000000 4.374971 4.252336 0.996357 2.375839 4.372237 3.986126 3.295463 3.851108 1.956463 4.649847 4.987485 3.544524 3.055660 4.807349 4.288282 5.221078 4.660758 3.960061 5.431664 5.280392 0.000000 C5H11NO4 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 0 138.0578 AuxInfo=1/0/N:10,8,6,7,9,5,1,3,4,2/CRV:5.3,9.1/rA:21OOOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s2;s6;s7;s8;s8;s5;s5;s1;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8177666 0.8929668 0.7277389 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= 3403 NPrTT= 17263 LenC2= 3265 LenP2D= 11593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -551.861792687721 -551.934890882405 -0.073098194684 -551.992457535466 -0.057566653061 -551.473835106899 0.518622428568 -552.043911650685 -0.570076543786 -552.089426261895 -0.045514611210 -552.093958507888 -0.004532245993 -552.094288216331 -0.000329708444 -552.094299304744 -0.000011088413 -552.094301650099 -0.000002345355 -552.094311486414 -0.000009836315 -552.094311630235 -0.000000143821 -552.094311610651 0.000000019583 -552.094311672684 -0.000000062033 -552.094311684171 -0.000000011487 -552.094311684325 -0.000000000153 -552.094311684349 -0.000000000025 -552.094311684368 -0.000000000019 -552.094311684 18 5.496353730237e+02 -2.465398011013e+03 7.787318923038e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29204098. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29200306. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 1.00D+02 5.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 7.93D+01 3.59D+00. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 6.77D-02 3.23D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 2.49D-05 4.47D-04. 37 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 1.41D-09 3.56D-06. 3 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 7.08D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.61D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.092 2.842 71.625 0.429 -3.141 62.426 147.560 3.814 107.968 5.647 -6.099 103.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.300S 2017-10-20T12:03:50.000+02:00 -18.82379 -18.77955 -18.76054 -18.74529 -13.99488 -10.04894 -9.95764 -9.95313 -9.93528 -9.93410 -1.03125 -0.94986 -0.93194 -0.91961 -0.82079 -0.69863 -0.65490 -0.60055 -0.56996 -0.52693 -0.48391 -0.44898 -0.44534 -0.44173 -0.42144 -0.40222 -0.40001 -0.38894 -0.38580 -0.37176 -0.35116 -0.32996 -0.32157 -0.28720 -0.27779 -0.26448 -0.24937 -0.21905 -0.20077 -0.19876 -0.06291 0.02565 0.03831 0.06348 0.10020 0.10216 0.10994 0.12526 0.12767 0.13993 0.14600 0.16301 0.16782 0.17157 0.17945 0.19481 0.19944 0.21693 0.22922 0.23857 0.25311 0.26230 0.26979 0.31001 0.32389 0.33509 0.36187 0.36646 0.37741 0.39162 0.41737 0.42541 0.46125 0.46711 0.48938 0.50125 0.51419 0.56515 0.60658 0.61621 0.65156 0.66310 0.70767 0.74315 0.75697 0.77821 0.80556 0.82107 0.82856 0.85753 0.87244 0.89821 0.94049 0.94663 0.98587 1.00744 1.01084 1.02793 1.04213 1.05927 1.06019 1.09101 1.10466 1.15612 1.23303 1.27488 1.31807 1.42982 1.58867 1.67087 1.71791 1.78085 22.36602 22.50498 22.52811 22.60507 22.63104 31.46812 41.44470 41.51032 41.52363 41.54614 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 O O O O N C C C C C H H H H H H H H H H H -0.446783 -0.294377 -0.408042 -0.242990 -0.662671 -0.043796 -0.214626 -0.298775 0.175014 -0.490698 0.207210 0.276359 0.219675 0.217485 0.326537 0.289404 0.367837 0.208108 0.203057 0.229191 0.382882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.078946 -0.294377 -0.025160 -0.242990 -0.046731 0.163414 0.061733 0.138385 0.175014 0.149658 0.00000 4.61388169e-01 5.89680338e-01 6.91586798e-01 9.00922118e+01 2.84169030e+00 7.16253965e+01 4.29172318e-01 -3.14122927e+00 6.24262612e+01 -15.7338 -11.3149 0.0004 0.0006 0.0010 4.2183 38.4885 53.0335 79.6979 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 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 38.3774 52.9210 79.6367 106.2279 154.2904 200.4813 224.1368 247.3211 274.7996 311.5355 340.0842 396.5040 437.7428 486.5429 541.8954 578.9353 631.4155 674.6592 699.4227 707.2941 823.2421 868.5285 893.4110 1011.2473 1051.3363 1054.1720 1060.0623 1089.0653 1102.5925 1122.4379 1155.1961 1175.6149 1184.7539 1240.2438 1269.5748 1276.7633 1310.2727 1351.7889 1394.5759 1425.4705 1440.1313 1458.6943 1470.2535 1484.6872 1596.3157 1659.2688 2929.0721 2932.2292 2962.3214 2981.4671 3004.5425 3032.1246 3099.9891 3362.9171 3465.8533 3504.0148 3607.1803 4.2898 6.6687 3.8859 3.3136 4.3520 1.9594 2.1149 1.9829 1.5775 2.7952 2.9368 4.7510 4.4994 3.0869 4.0577 2.4556 1.4690 1.5273 1.4051 1.8880 4.6531 2.3632 5.4900 2.3408 3.1216 2.9481 2.6657 2.7340 1.7539 1.4518 1.3685 1.4251 1.2034 1.4271 1.2048 1.4722 1.3358 1.2937 1.7010 1.6762 1.2187 1.0522 1.0659 1.0753 1.4010 3.1671 1.0342 1.0828 1.0595 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