Gaussian 09 GINC-KIMIK2065 CBGUSER 000280778 EM64L-G09RevD.01 24-Mar-2018 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 140.09839999999997 0 1 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20087.inp" -scrdir="/scratch/" chk=000280778.chk nprocshared=4 mem=3GB #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 000280778 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 10 4 10 21 10 11 22 5 8 12 6 13 14 7 15 16 9 17 18 9 19 20 23 24 25 1.2225 1.4973 1.4168 1.0191 1.4228 1.4828 1.0184 1.5444 1.5103 1.1274 1.5311 1.1073 1.1079 1.5364 1.1065 1.1062 1.4995 1.1082 1.1116 1.3359 1.0892 1.0907 1.1023 1.1011 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 10 11 2 2 2 5 5 8 4 4 4 6 6 13 5 5 5 7 7 15 6 6 6 9 9 17 4 4 9 7 7 8 1 1 2 3 3 3 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 21 21 11 22 22 5 8 12 8 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 9 19 19 8 20 20 2 3 3 23 24 25 24 25 25 117.599 114.215 119.097 116.4606 118.397 113.6445 112.1679 106.6288 107.215 112.5308 108.4322 109.7214 112.0785 109.9946 108.5841 110.7265 109.8121 105.4079 110.9701 109.9652 110.0321 109.8094 109.9982 105.9443 112.6422 109.8 109.7707 110.1573 108.5256 105.7023 123.3494 114.5101 122.139 123.7433 114.8791 121.3652 122.5953 122.511 114.892 108.7557 113.0621 110.1217 109.3341 107.9046 107.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 21 21 21 4 4 21 21 11 11 22 22 10 10 10 22 22 22 2 2 2 8 8 8 12 12 12 2 2 5 5 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 4 4 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 5 8 12 5 8 12 1 3 1 3 1 2 1 2 23 24 25 23 24 25 6 13 14 6 13 14 6 13 14 9 19 9 19 9 19 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 20 8 20 8 20 7 20 7 20 77.383 -159.0089 -41.5425 -69.4177 54.1904 171.6568 13.284 -166.2523 158.4291 -21.1072 14.7392 -165.724 155.8494 -24.6138 -149.4836 88.8761 -31.4371 67.5938 -54.0465 -174.3597 79.2696 -44.3724 -159.2465 -40.9669 -164.6088 80.5171 -162.5238 73.8343 -41.0398 -110.7605 68.8142 12.6222 -167.8031 133.4426 -46.9827 57.6887 -64.0044 179.6654 -179.0807 59.2262 -57.104 -63.0872 175.2197 58.8895 -44.4559 -167.618 76.5923 77.3283 -45.8338 -161.6235 -166.4524 70.3855 -45.4042 16.6584 -164.6132 139.6209 -41.6507 -105.0981 73.6303 -0.3755 -179.0244 -179.9184 1.4326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4210 LenP2D= 14688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.16D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00226 0.00410 0.00474 0.00584 0.00774 0.00978 0.01257 0.01331 0.01438 0.01800 0.03051 0.03103 0.04185 0.04526 0.04926 0.05103 0.05410 0.05620 0.05954 0.06607 0.07024 0.07518 0.07551 0.07951 0.08103 0.09386 0.10118 0.12051 0.15084 0.15476 0.15545 0.15945 0.16001 0.16022 0.16087 0.16554 0.17460 0.19413 0.21635 0.22013 0.22552 0.25165 0.26108 0.27217 0.28081 0.28259 0.30760 0.31218 0.32414 0.32532 0.32787 0.32829 0.32867 0.32983 0.33007 0.33213 0.33382 0.33415 0.34025 0.34827 0.35538 0.37887 0.41536 0.42957 0.44535 0.45278 0.58422 0.87010 RFO step: Lambda=-6.84960311D-09. 1 2 0.00047942 0.00000019 0.00000013 0.00000003 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 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 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 2.40504 2.80135 2.63822 1.92920 2.64302 2.76756 1.92751 2.93555 2.87360 2.09143 2.91795 2.08725 2.09532 2.92396 2.09616 2.09021 2.86970 2.09444 2.10009 2.57158 2.07563 2.07793 2.09136 2.09194 2.08262 2.11548 2.05246 2.11424 2.11538 2.09375 2.07350 1.97001 1.90164 1.83391 1.94981 1.88687 1.91776 1.94731 1.89711 1.89166 1.94811 1.90646 1.87081 1.92626 1.90798 1.93066 1.91066 1.92350 1.86365 1.95289 1.93115 1.91432 1.91418 1.90304 1.84501 2.15149 2.03247 2.09922 2.15769 2.04516 2.08031 2.13546 2.14224 2.00547 1.94849 1.95100 1.86856 1.90066 1.89847 1.89513 1.56121 -2.54527 -0.49098 -1.53257 0.64413 2.69842 0.01270 -3.13323 3.10480 -0.04113 -0.00017 -3.13741 3.10516 -0.03207 -2.10897 2.04029 -0.03302 1.06847 -1.06546 -3.13877 1.38816 -0.76745 -2.79524 -0.76203 -2.91764 1.33776 -2.87423 1.25334 -0.77445 -1.96435 1.17968 0.22416 -2.91500 2.31831 -0.82084 1.06920 -1.03323 -3.08061 -3.08757 1.09319 -0.95420 -1.02187 -3.12430 1.11150 -0.79527 -2.93550 1.31894 1.30556 -0.83467 -2.86342 -2.93285 1.21011 -0.81864 0.26839 -2.88066 2.41826 -0.73080 -1.85233 1.28181 0.02488 -3.10912 -3.11924 0.02995 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00000 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 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00002 0.00008 -0.00009 -0.00002 -0.00005 0.00004 0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00021 -0.00021 -0.00019 -0.00005 -0.00006 -0.00004 -0.00021 -0.00030 -0.00037 -0.00046 -0.00047 -0.00037 -0.00009 0.00001 0.00052 0.00052 0.00055 0.00014 0.00014 0.00017 0.00003 0.00002 0.00008 0.00009 0.00008 0.00013 0.00005 0.00004 0.00009 0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00010 -0.00014 -0.00012 -0.00013 -0.00017 -0.00015 -0.00014 -0.00018 -0.00017 -0.00002 -0.00009 -0.00006 0.00002 -0.00005 -0.00002 -0.00001 -0.00007 -0.00004 0.00011 0.00009 0.00016 0.00014 0.00016 0.00014 -0.00010 -0.00008 -0.00007 -0.00005 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00006 -0.00003 -0.00005 -0.00002 -0.00057 -0.00057 -0.00058 -0.00012 -0.00013 -0.00014 0.00012 0.00009 -0.00034 -0.00037 -0.00001 0.00003 0.00000 0.00004 0.00016 0.00018 0.00016 0.00015 0.00017 0.00015 0.00005 0.00001 0.00002 0.00009 0.00005 0.00006 0.00006 0.00002 0.00003 -0.00006 0.00001 -0.00009 -0.00002 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00005 0.00007 0.00004 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 0.00013 0.00005 0.00014 0.00005 0.00015 0.00007 -0.00003 0.00006 -0.00010 -0.00001 -0.00008 0.00002 0.00005 0.00000 0.00001 0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00010 0.00005 0.00007 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00006 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00004 -0.00003 0.00007 -0.00001 -0.00003 -0.00003 -0.00077 -0.00078 -0.00077 -0.00018 -0.00019 -0.00017 -0.00009 -0.00022 -0.00071 -0.00084 -0.00047 -0.00034 -0.00008 0.00005 0.00068 0.00069 0.00071 0.00030 0.00031 0.00032 0.00008 0.00002 0.00009 0.00018 0.00012 0.00019 0.00011 0.00005 0.00012 -0.00002 0.00001 -0.00009 -0.00005 -0.00004 -0.00001 -0.00009 -0.00012 -0.00013 -0.00010 -0.00013 -0.00014 -0.00009 -0.00012 -0.00013 -0.00014 -0.00020 -0.00020 -0.00011 -0.00017 -0.00017 -0.00013 -0.00019 -0.00019 0.00024 0.00014 0.00030 0.00020 0.00031 0.00021 -0.00013 -0.00003 -0.00017 -0.00006 2.40497 2.80138 2.63827 1.92920 2.64303 2.76761 1.92751 2.93557 2.87363 2.09143 2.91793 2.08725 2.09531 2.92395 2.09615 2.09021 2.86970 2.09443 2.10011 2.57156 2.07562 2.07792 2.09137 2.09193 2.08263 2.11547 2.05239 2.11429 2.11540 2.09376 2.07349 1.96998 1.90155 1.83396 1.94988 1.88685 1.91779 1.94733 1.89706 1.89164 1.94817 1.90647 1.87078 1.92626 1.90799 1.93068 1.91067 1.92346 1.86364 1.95290 1.93117 1.91427 1.91420 1.90301 1.84502 2.15147 2.03243 2.09928 2.15767 2.04512 2.08036 2.13551 2.14223 2.00544 1.94853 1.95097 1.86863 1.90065 1.89844 1.89510 1.56044 -2.54605 -0.49175 -1.53275 0.64394 2.69825 0.01262 -3.13344 3.10409 -0.04197 -0.00065 -3.13775 3.10508 -0.03202 -2.10828 2.04099 -0.03231 1.06877 -1.06515 -3.13844 1.38824 -0.76743 -2.79515 -0.76185 -2.91752 1.33795 -2.87413 1.25339 -0.77433 -1.96437 1.17970 0.22407 -2.91505 2.31827 -0.82085 1.06911 -1.03335 -3.08074 -3.08767 1.09306 -0.95434 -1.02196 -3.12442 1.11137 -0.79541 -2.93570 1.31874 1.30544 -0.83484 -2.86359 -2.93298 1.20992 -0.81883 0.26864 -2.88052 2.41855 -0.73060 -1.85202 1.28202 0.02475 -3.10914 -3.11941 0.02989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.002330 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687777e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 10 4 10 21 10 11 22 5 8 12 6 13 14 7 15 16 9 17 18 9 19 20 23 24 25 1.2727 1.4824 1.3961 1.0209 1.3986 1.4645 1.02 1.5534 1.5206 1.1067 1.5441 1.1045 1.1088 1.5473 1.1092 1.1061 1.5186 1.1083 1.1113 1.3608 1.0984 1.0996 1.1067 1.107 1.1021 -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 4 4 10 10 10 11 2 2 2 5 5 8 4 4 4 6 6 13 5 5 5 7 7 15 6 6 6 9 9 17 4 4 9 7 7 8 1 1 2 3 3 3 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 21 21 11 22 22 5 8 12 8 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 9 19 19 8 20 20 2 3 3 23 24 25 24 25 25 121.2081 117.5972 121.1368 121.2025 119.9628 118.8028 112.8732 108.956 105.0753 111.7159 108.1094 109.8797 111.5725 108.6965 108.3843 111.6186 109.232 107.1896 110.3668 109.3191 110.6189 109.4725 110.2082 106.7791 111.8921 110.6467 109.6823 109.6742 109.036 105.7111 123.2713 116.452 120.2766 123.6268 117.1789 119.193 122.3531 122.7414 114.905 111.6404 111.7843 107.0607 108.8998 108.7744 108.5829 -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 10 10 10 21 21 21 4 4 21 21 11 11 22 22 10 10 10 22 22 22 2 2 2 8 8 8 12 12 12 2 2 5 5 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 4 4 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 8 12 5 8 12 1 3 1 3 1 2 1 2 23 24 25 23 24 25 6 13 14 6 13 14 6 13 14 9 19 9 19 9 19 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 20 8 20 8 20 7 20 7 89.451 -145.8331 -28.131 -87.81 36.9058 154.608 0.7279 -179.5207 177.8919 -2.3567 -0.01 -179.7602 177.9128 -1.8374 -120.8349 116.9002 -1.8917 61.2188 -61.0461 -179.8381 79.5358 -43.9718 -160.1556 -43.6608 -167.1685 76.6478 -164.6814 71.811 -44.3728 -112.5489 67.5908 12.8433 -167.017 132.8295 -47.0308 61.2609 -59.1997 -176.5061 -176.9044 62.6349 -54.6714 -58.5488 -179.0095 63.6842 -45.5657 -168.1917 75.5695 74.803 -47.8231 -164.0618 -168.04 69.3339 -46.9048 15.3778 -165.0495 138.5558 -41.8715 -106.1305 73.4422 1.4253 -178.1392 -178.7195 -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 0 140.09839999999997 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316830 0.000000 2.321316 2.393444 0.000000 2.797951 1.497267 3.754153 0.000000 3.356389 2.524304 4.358644 1.544426 0.000000 4.622564 3.226736 5.030527 2.550938 1.531128 0.000000 5.603877 3.901545 6.041200 2.999184 2.527603 1.536429 0.000000 4.176900 2.411878 4.797096 1.510325 2.540460 2.872789 2.501741 0.000000 5.284213 3.403587 5.740331 2.506799 2.866926 2.526493 1.499543 1.335890 0.000000 1.222474 1.416769 1.422814 2.492898 3.213302 4.171088 5.115864 3.708110 4.755393 0.000000 2.772844 3.728545 1.482802 4.962604 5.526121 6.351584 7.432196 6.099563 7.126803 2.470474 0.000000 2.469028 2.124174 4.027820 1.127435 2.181159 3.490687 3.893882 2.168270 3.300288 2.626557 4.988401 0.000000 2.873274 2.670743 3.898818 2.186530 1.107313 2.184159 3.495308 3.476637 3.920128 2.870523 4.908336 2.608316 0.000000 3.894913 3.436903 5.284438 2.168704 1.107889 2.172938 2.797378 2.949224 3.174545 4.030659 6.338139 2.373363 1.762228 0.000000 4.591930 2.965461 4.474483 2.832415 2.173885 1.106536 2.176545 3.170970 2.925874 3.894592 5.853642 3.894205 2.519106 3.089882 0.000000 5.271378 4.182851 5.737332 3.507954 2.174459 1.106161 2.178683 3.924662 3.464549 4.939134 6.971249 4.322845 2.506463 2.504152 1.766491 0.000000 6.459796 4.585482 6.581963 3.929516 3.477669 2.177697 1.108239 3.310549 2.149922 5.833651 8.020955 4.904593 4.330334 3.843777 2.426514 2.585488 0.000000 6.155183 4.721097 6.895568 3.576254 2.915194 2.179842 1.111608 3.112513 2.131561 5.851480 8.225472 4.254953 3.889450 2.749753 3.078546 2.428037 1.769373 0.000000 4.427766 2.779939 5.010239 2.198284 3.507698 3.952557 3.501241 1.089231 2.125835 3.975470 6.223171 2.482222 4.353623 3.853870 4.157518 5.012327 4.212035 4.054967 0.000000 6.255632 4.303599 6.613358 3.504629 3.950021 3.492431 2.194142 2.119156 1.090651 5.689656 8.009939 4.200015 5.009768 4.169501 3.822104 4.342612 2.449478 2.616384 2.483132 0.000000 3.188857 1.019059 2.573034 2.128836 2.866142 3.064679 3.695412 2.625778 3.307470 2.109478 4.042281 3.010278 3.061516 3.899041 2.496067 4.029336 4.154723 4.668410 3.072044 4.130874 0.000000 3.182077 2.574516 1.018381 4.062338 4.798833 5.245524 6.101992 4.830172 5.703400 2.107059 2.108803 4.484894 4.507047 5.794556 4.551758 6.029675 6.513835 7.051691 4.953788 6.466791 2.435102 0.000000 3.721346 4.492770 2.113017 5.778925 6.181702 6.842828 8.004653 6.902179 7.825735 3.333086 1.102295 5.925964 5.484060 7.050120 6.226916 7.371003 8.493725 8.838935 7.096131 8.710207 4.616347 2.502080 0.000000 3.263325 4.176084 2.165675 5.420171 6.214046 7.092385 8.035855 6.423680 7.543386 3.015122 1.101059 5.332106 5.713972 6.988178 6.616579 7.805158 8.640932 8.837497 6.360553 8.348315 4.537861 2.486174 1.797507 0.000000 2.386020 3.989938 2.135582 4.974635 5.388297 6.392852 7.552566 6.271815 7.326040 2.585589 1.109220 4.825887 4.652201 6.061015 6.051461 6.919896 8.243882 8.230444 6.455808 8.274659 4.491655 3.009086 1.788074 1.782870 0.000000 2.7371050 0.5261767 0.5123654 -9.91627 -9.89709 -9.89596 -9.89194 -9.89192 -9.88538 -0.96763 -0.84155 -0.81919 -0.74957 -0.67361 -0.66805 -0.61986 -0.55901 -0.54600 -0.52064 -0.50332 -0.46256 -0.44482 -0.41509 -0.40100 -0.39214 -0.38393 -0.37204 -0.35793 -0.35255 -0.34689 -0.33816 -0.33024 -0.32817 -0.28778 -0.27872 -0.26863 -0.22656 -0.21860 -0.20003 -0.19595 -0.01522 0.01407 0.05225 0.08385 0.10419 0.10578 0.11339 0.11999 0.12831 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-0.09316 -0.01954 -0.02236 -0.02928 -0.09527 0.09429 0.00034 0.00137 -0.00036 -0.03122 0.04337 -0.00347 0.03476 -0.03269 0.08811 -0.22968 0.42028 0.44471 -0.54311 0.08720 -0.27271 -0.10145 0.22170 0.69991 -0.89220 -0.96003 -0.30402 0.15665 -0.01438 0.63446 -0.58702 -0.82349 -0.05007 -0.59428 -0.18430 -0.27522 -0.56340 -0.02096 0.02710 0.10711 -0.00443 -0.13290 -0.00680 0.15345 0.12187 -0.14443 -0.01208 0.53002 0.37926 0.05438 0.03293 -0.06854 -0.07345 -0.03137 -0.18833 0.29751 0.06199 -0.25572 0.02275 0.24619 0.36180 -0.19597 -0.09958 0.11446 -0.11624 0.42985 -0.13113 -0.23288 0.01848 -0.10441 -0.18304 -0.72623 -0.40480 0.44002 -0.39294 -1.28179 0.19581 -0.07713 0.38062 0.13465 -0.03912 0.09768 -0.10859 -0.80953 -0.79660 -1.46769 -1.25394 0.66825 -0.00626 0.08530 -0.26657 -0.38807 0.10507 0.22907 0.13077 -0.07218 -0.06211 0.08793 -0.01365 0.01561 -0.16987 0.03693 0.00739 0.00147 -0.00315 -0.00384 0.02538 -0.03802 0.01645 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85929 0.96776 0.83552 1.27603 1.07391 1.07128 0.43081 0.38052 0.24135 1.15925 0.83107 0.82794 0.73025 0.93642 1.18950 0.95877 0.12344 0.49467 0.14232 1.15924 0.83113 0.82691 0.72870 0.93652 1.15784 0.98890 0.13618 0.42798 0.20838 1.17437 0.81411 0.73178 0.60981 0.82229 0.89007 0.87592 0.03369 0.02755 0.14762 1.17428 0.81421 0.72326 0.62833 0.90772 0.87090 0.88984 0.17768 0.12128 0.12528 1.17427 0.81428 0.72278 0.61739 0.87241 0.90105 0.89213 0.10585 0.18526 0.14526 1.17425 0.81425 0.72558 0.63167 0.89539 0.87056 0.91643 0.15083 0.05359 0.20777 1.17440 0.81407 0.75012 0.50516 0.90000 0.92017 0.79043 0.01314 0.14874 0.22143 1.17443 0.81416 0.75361 0.50189 0.91702 0.90358 0.77902 0.08615 0.03243 0.22271 1.17448 0.81442 0.79556 0.14324 0.86143 0.78380 0.85932 0.06602 0.16634 0.06286 1.17426 0.81444 0.73172 0.69547 0.77491 0.94959 0.95807 0.08691 0.22027 0.21887 0.50227 0.24393 0.51207 0.24825 0.51298 0.28055 0.51558 0.28835 0.51498 0.27003 0.51283 0.27533 0.50904 0.27259 0.51876 0.24571 0.51962 0.26936 0.49962 0.21897 0.50214 0.21637 0.51373 0.26205 0.51443 0.26498 0.50184 0.22367 0.9778 -0.6894 3.2425 3.4562 -59.4194 -66.6782 -66.8785 3.4580 -6.6213 -1.0889 4.9059 -2.3528 -2.5531 3.4580 -6.6213 -1.0889 -24.5264 -3.0347 -3.6968 1.5309 -5.2511 18.3136 0.0224 -4.7298 -6.3933 1.3189 -2241.4626 -364.0175 -272.0460 13.8289 -8.6356 5.8214 -2.8010 3.1164 -10.6282 -458.3096 -458.3612 -112.5137 -16.7120 8.0360 17.5310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338900 0.000000 2.345496 2.355791 0.000000 2.851819 1.482413 3.743461 0.000000 3.535623 2.529993 4.550847 1.553427 0.000000 4.812906 3.238959 5.256401 2.561500 1.544110 0.000000 5.760018 3.958487 6.202307 3.036186 2.537992 1.547291 0.000000 4.194804 2.444268 4.729898 1.520646 2.544320 2.885383 2.539038 0.000000 5.367972 3.469748 5.778758 2.536666 2.872674 2.540160 1.518581 1.360820 0.000000 1.272695 1.396086 1.398626 2.508245 3.366812 4.330678 5.245306 3.691152 4.812643 0.000000 2.851507 3.725782 1.464529 4.998891 5.722039 6.549673 7.585053 6.081686 7.185946 2.494662 0.000000 2.426777 2.067812 3.918930 1.106739 2.169516 3.487009 3.916108 2.163747 3.313015 2.556451 4.965189 0.000000 3.097789 2.659328 4.182539 2.175575 1.104524 2.204758 3.511547 3.474802 3.931117 3.074600 5.180405 2.565796 0.000000 4.072558 3.438515 5.460884 2.174634 1.108795 2.177525 2.758144 2.914861 3.119106 4.174008 6.549231 2.383477 1.781370 0.000000 4.762011 2.936627 4.701152 2.792051 2.178983 1.109239 2.183759 3.131158 2.910888 4.030814 6.029404 3.838680 2.556399 3.092704 0.000000 5.486102 4.178438 6.006695 3.523924 2.193309 1.106091 2.190873 3.947649 3.486066 5.115958 7.206626 4.332991 2.524855 2.547847 1.778266 0.000000 6.630631 4.650560 6.770868 3.962590 3.498335 2.198153 1.108330 3.338213 2.160504 5.975772 8.186756 4.921186 4.366176 3.816242 2.457454 2.603161 0.000000 6.300113 4.768121 7.049495 3.616948 2.912398 2.188022 1.111322 3.160756 2.154532 5.973503 8.381003 4.289235 3.882264 2.696661 3.089243 2.448494 1.769320 0.000000 4.415228 2.844099 4.860696 2.237587 3.535006 3.974272 3.534112 1.098374 2.136685 3.923227 6.149915 2.519774 4.377466 3.842840 4.122204 5.044309 4.227947 4.102896 0.000000 6.304793 4.369808 6.607044 3.526740 3.964230 3.532730 2.245137 2.126176 1.099592 5.715630 8.025566 4.200793 5.029652 4.115822 3.836192 4.396936 2.501361 2.674874 2.451113 0.000000 3.253201 1.020890 2.544138 2.154511 3.052439 3.285179 3.882031 2.608666 3.395763 2.113105 4.007624 2.956243 3.276155 4.047366 2.696432 4.253919 4.352491 4.846447 2.979376 4.184915 0.000000 3.249416 2.525343 1.019995 4.006914 4.830466 5.257178 6.107392 4.749871 5.671791 2.102744 2.150504 4.401637 4.588601 5.828031 4.535571 6.042570 6.526369 7.055313 4.864118 6.416868 2.286205 0.000000 3.626852 4.374384 2.136602 5.674678 6.181557 6.873021 8.031570 6.805231 7.801846 3.239840 1.106702 5.755156 5.519975 7.060945 6.263359 7.411094 8.556090 8.849788 6.986047 8.676644 4.542196 2.561377 0.000000 3.587736 4.359630 2.138608 5.653976 6.564099 7.381223 8.289671 6.572035 7.729450 3.218735 1.107008 5.568280 6.128038 7.375839 6.837198 8.116922 8.868644 9.115451 6.465833 8.475061 4.553763 2.562746 1.801091 0.000000 2.339333 3.900312 2.075207 4.942304 5.596232 6.632872 7.703782 6.161753 7.324902 2.516765 1.102077 4.696128 4.977953 6.284329 6.280198 7.241268 8.421751 8.385970 6.249214 8.213334 4.429103 2.997911 1.795674 1.793772 0.000000 2.7419824 0.5070869 0.4948246 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4199 LenP2D= 14609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.18D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.041773769324 -497.007067817939 0.034705951385 -497.232827718954 -0.225759901016 -497.221055882527 0.011771836427 -497.290963881762 -0.069907999235 -497.319889038557 -0.028925156795 -497.320325732119 -0.000436693561 -497.320446678508 -0.000120946389 -497.320454772816 -0.000008094309 -497.320488866568 -0.000034093752 -497.320488942638 -0.000000076070 -497.320489019699 -0.000000077061 -497.320489097404 -0.000000077706 -497.320489104176 -0.000000006772 -497.320489104216 -0.000000000040 -497.320489104254 -0.000000000039 -497.320489104260 -0.000000000005 -497.320489104 17 4.950770339053e+02 -2.405283829638e+03 7.898147534724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84680503e-01 -2.71221131e-01 1.27569346e+00 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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013280872 0.017701335 -0.058281539 -0.006747418 0.008393863 -0.009707552 -0.005563282 -0.004709193 -0.015211093 -0.008755971 -0.003330533 -0.005761434 -0.003335414 0.005949725 -0.006681015 0.002077138 0.005732590 0.002515187 0.006206325 0.008367544 0.002765207 -0.017912045 -0.005315524 -0.010993920 0.019721758 0.001784271 0.007981798 0.015236566 -0.018304438 0.060730723 0.001136844 0.010991988 0.002081520 0.001524866 0.001806375 0.013819731 -0.000776518 -0.002554608 -0.000092211 0.002161382 -0.000985148 0.000019791 -0.001146262 -0.001367427 0.001593743 -0.000013018 0.000339885 0.000289650 0.000925452 -0.000639353 -0.000348991 0.000309091 0.000749564 0.000459019 0.000777298 -0.006236706 0.000547224 0.001530072 -0.007057256 -0.000135868 -0.000751829 -0.002171753 0.004732483 0.005650810 -0.000946119 0.004489806 -0.002228901 -0.000207626 0.001008266 -0.001272326 -0.004659728 -0.000415336 0.004526253 -0.003331724 0.004594812 0.060730723 0.011850766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.329840396221 -497.329848198629 -0.000007802408 -497.329848194822 0.000000003807 -497.329848215226 -0.000000020405 -497.329848226897 -0.000000011670 -497.329848227302 -0.000000000405 -497.329848227310 -0.000000000009 -497.329848227315 -0.000000000005 -497.329848227 8 4.948070426775e+02 -2.394114867424e+03 7.844238495001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 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 -18.711579 -14.013933 -14.009160 -10.010748 -9.932617 -9.917885 -9.903213 -9.898855 -9.897364 -9.892237 -9.884983 -0.940357 -0.838749 -0.820429 -0.745652 -0.671036 -0.667546 -0.624441 -0.560137 -0.545364 -0.526143 -0.506563 -0.468824 -0.442572 -0.418023 -0.400700 -0.390409 -0.389433 -0.368010 -0.354280 -0.350686 -0.345358 -0.333853 -0.330673 -0.324566 -0.287720 -0.277176 -0.270159 -0.224084 -0.203710 -0.198434 -0.192042 -0.022641 0.024129 0.044401 0.088872 0.101482 0.109105 0.112506 0.115884 0.127558 0.136438 0.143253 0.145547 0.154241 0.166425 0.170362 0.178695 0.184987 0.188900 0.201467 0.209145 0.212726 0.223764 0.228497 0.242230 0.262572 0.268610 0.278197 0.290343 0.293061 0.308597 0.323234 0.329873 0.336770 0.354407 0.365709 0.372008 0.377272 0.395339 0.399450 0.417357 0.428981 0.448158 0.452229 0.464623 0.478191 0.503842 0.505387 0.514716 0.542354 0.578933 0.583450 0.619134 0.636917 0.650966 0.683439 0.692352 0.766390 0.795533 0.819732 0.840382 0.842856 0.883354 0.889618 0.924247 0.950231 0.957324 0.996788 1.003875 1.053160 1.057147 1.076954 1.077609 1.098827 1.126156 1.129764 1.154123 1.167693 1.183959 1.239426 1.312859 1.331714 1.380529 1.438540 1.506627 1.703310 22.371250 22.411511 22.554376 22.562790 22.611662 22.653649 22.663855 22.720125 31.472238 31.510381 41.570486 29.118247 22.047073 22.046044 15.960781 15.959444 15.958480 15.957074 15.957875 15.955992 15.958527 15.957424 2.321615 2.212666 1.877927 1.462624 1.510461 1.512882 1.569083 1.535653 1.410359 1.600700 1.403779 1.339100 0.994837 1.348261 1.120662 1.080326 1.353568 1.295321 1.274294 1.435803 1.187675 1.220249 1.324168 1.919540 1.164342 1.380757 1.331946 1.253295 2.110906 2.098643 1.875118 1.449587 2.261713 1.278374 1.237951 1.337582 1.318775 1.094820 1.138778 1.240471 1.309114 1.139982 1.237093 1.043562 1.409113 1.285501 1.200241 1.013594 1.264665 1.490939 1.423912 1.476526 1.447080 1.291086 1.308374 1.377125 1.344767 1.818025 1.480915 1.388418 1.504202 1.548310 1.487939 1.894299 1.546761 2.114439 1.379098 1.787371 2.231369 1.981908 1.993246 1.949818 2.059080 2.523523 1.933258 1.939515 2.212633 2.731769 2.384639 2.458306 2.305724 2.292584 2.270505 2.033935 2.787955 1.515184 2.150969 2.582217 2.661427 2.957613 2.936509 2.530569 3.009706 2.976067 3.000838 2.977422 2.967015 2.758429 3.051416 2.845776 2.760447 2.672299 2.626872 2.655701 2.646045 2.711422 2.679874 2.697757 2.626667 2.717085 3.016936 2.804232 3.678003 2.802230 3.612408 5.099770 57.400343 57.402797 57.393499 57.405932 57.413830 57.388080 57.387095 57.381482 80.072802 80.074932 105.846380 4.948070426775D+02 PT1187.500S 2018-03-24T11:23:53.000+01:00 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.268882 -0.393630 -0.401793 -0.127230 -0.432772 -0.430681 -0.440319 -0.237657 -0.184992 0.272537 -0.624513 0.253794 0.239680 0.206469 0.196070 0.214986 0.211842 0.218366 0.235526 0.211020 0.281403 0.281481 0.224220 0.220588 0.274488 0.00000 -9.91788 -9.90321 -9.89885 -9.89736 -9.89224 -9.88498 -0.94036 -0.83875 -0.82043 -0.74565 -0.67104 -0.66755 -0.62444 -0.56014 -0.54536 -0.52614 -0.50656 -0.46882 -0.44257 -0.41802 -0.40070 -0.39041 -0.38943 -0.36801 -0.35428 -0.35069 -0.34536 -0.33385 -0.33067 -0.32457 -0.28772 -0.27718 -0.27016 -0.22408 -0.20371 -0.19843 -0.19204 -0.02264 0.02413 0.04440 0.08887 0.10148 0.10911 0.11251 0.11588 0.12756 0.13644 0.14325 0.14555 0.15424 0.16643 0.17036 0.17870 0.18499 0.18890 0.20147 0.20915 0.21273 0.22376 0.22850 0.24223 0.26257 0.26861 0.27820 0.29034 0.29306 0.30860 0.32323 0.32987 0.33677 0.35441 0.36571 0.37201 0.37727 0.39534 0.39945 0.41736 0.42898 0.44816 0.45223 0.46462 0.47819 0.50384 0.50539 0.51472 0.54235 0.57893 0.58345 0.61913 0.63692 0.65097 0.68344 0.69235 0.76639 0.79553 0.81973 0.84038 0.84286 0.88335 0.88962 0.92425 0.95023 0.95732 0.99679 1.00387 1.05316 1.05715 1.07695 1.07761 1.09883 1.12616 1.12976 1.15412 1.16769 1.18396 1.23943 1.31286 1.33171 1.38053 1.43854 1.50663 1.70331 22.37125 22.41151 22.55438 22.56279 22.61166 22.65365 22.66386 22.72013 31.47224 31.51038 41.57049 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 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 -18.71158 -14.01393 -14.00916 -10.01075 -9.93262 -9.91788 -9.90321 -9.89885 -9.89736 -9.89224 -9.88498 -0.94036 -0.83875 -0.82043 -0.74565 -0.67104 -0.66755 -0.62444 -0.56014 -0.54536 -0.52614 -0.50656 -0.46882 -0.44257 -0.41802 -0.40070 -0.39041 -0.38943 -0.36801 -0.35428 -0.35069 -0.34536 -0.33385 -0.33067 -0.32457 -0.28772 -0.27718 -0.27016 -0.22408 -0.20371 -0.19843 -0.19204 -0.02264 0.02413 0.04440 0.08887 0.10148 0.10911 0.11251 0.11588 0.12756 0.13644 0.14325 0.14555 0.15424 0.16643 0.17036 0.17870 0.18499 0.18890 0.20147 0.20915 0.21273 0.22376 0.22850 0.24223 0.26257 0.26861 0.27820 0.29034 0.29306 0.30860 0.32323 0.32987 0.33677 0.35441 0.36571 0.37201 0.37727 0.39534 0.39945 0.41736 0.42898 0.44816 0.45223 0.46462 0.47819 0.50384 0.50539 0.51472 0.54235 0.57893 0.58345 0.61913 0.63692 0.65097 0.68344 0.69235 0.76639 0.79553 0.81973 0.84038 0.84286 0.88335 0.88962 0.92425 0.95023 0.95732 0.99679 1.00387 1.05316 1.05715 1.07695 1.07761 1.09883 1.12616 1.12976 1.15412 1.16769 1.18396 1.23943 1.31286 1.33171 1.38053 1.43854 1.50663 1.70331 22.37125 22.41151 22.55438 22.56279 22.61166 22.65365 22.66386 22.72013 31.47224 31.51038 41.57049 0.58057 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09528 -0.07612 0.00676 -0.00996 0.01081 0.00383 -0.00843 -0.00898 -0.02064 -0.03406 0.00377 -0.01192 -0.00057 -0.01390 0.00507 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-0.00671 -0.00411 -0.00496 -0.00028 0.00717 0.00403 0.03663 -0.00109 0.00989 0.03054 0.02551 0.07109 -0.09028 0.00003 -0.07420 -0.02991 0.08330 0.00128 0.00244 -0.00089 -0.01458 0.03352 -0.04821 0.03727 -0.02163 -0.01699 0.20706 0.41245 -0.02386 -0.66598 -0.08795 -0.34193 0.14855 0.59411 0.27745 0.63526 -1.06809 -0.06152 0.14128 0.45474 -0.29528 -0.98477 -0.29153 -0.31829 -0.76651 -0.56777 -0.16622 -0.03380 -0.13643 -0.08102 -0.16139 0.06025 -0.14934 0.06927 -0.02697 -0.12850 0.07889 0.15990 -0.01933 -0.12428 0.64435 -0.33853 0.09465 -0.06515 -0.07465 0.33109 0.31594 -0.00262 -0.45011 0.16645 0.37282 0.21583 0.12034 -0.39235 0.33564 -0.02132 0.31876 0.02309 0.05602 0.05552 0.20935 0.04026 -0.67530 0.13535 -0.48598 0.54906 -1.09977 -0.37808 0.04860 0.24063 0.10030 -0.13082 0.05955 -0.30879 -0.84361 -0.17616 -1.33778 1.68489 -0.59990 0.70552 0.11941 -0.36123 0.48700 0.01318 0.32543 0.29377 -0.06724 -0.09830 -0.01607 -0.00367 0.02390 -0.16617 0.05340 0.01166 -0.00011 0.00396 -0.00282 0.03064 -0.04752 0.01022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13250 0.85924 0.96930 0.85543 1.27331 1.08369 1.02973 0.45238 0.40626 0.25935 1.15914 0.83121 0.82090 0.70224 0.94621 1.19528 0.97298 0.12829 0.49179 0.17216 1.15910 0.83132 0.81600 0.69675 0.94706 1.19917 0.97632 0.12515 0.48381 0.17994 1.17435 0.81411 0.73286 0.60004 0.82354 0.88884 0.88340 0.02172 0.01506 0.13197 1.17430 0.81421 0.72450 0.63285 0.90295 0.87077 0.88449 0.16246 0.13170 0.11929 1.17429 0.81428 0.72285 0.62547 0.86973 0.89616 0.88939 0.11081 0.17947 0.14503 1.17428 0.81426 0.72532 0.64093 0.89387 0.86141 0.91538 0.15410 0.05612 0.20591 1.17444 0.81412 0.74968 0.52244 0.89573 0.91088 0.78225 0.02566 0.14646 0.23497 1.17448 0.81419 0.75454 0.51893 0.90831 0.89913 0.76353 0.07585 0.03742 0.22971 1.17450 0.81451 0.79339 0.11213 0.85407 0.78290 0.85411 0.08824 0.15413 0.05876 1.17424 0.81445 0.73122 0.69396 0.77365 0.93973 0.97444 0.07944 0.19993 0.22423 0.50882 0.23098 0.51280 0.25186 0.51263 0.28574 0.51368 0.29047 0.51493 0.27272 0.51239 0.27496 0.50901 0.27266 0.51517 0.25579 0.51557 0.28110 0.49731 0.21947 0.49939 0.21547 0.51235 0.26957 0.51220 0.26891 0.50241 0.21836 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.321197 -0.420206 -0.414611 -0.085887 -0.417526 -0.427491 -0.441588 -0.256622 -0.176095 0.313244 -0.605303 0.260199 0.235345 0.201624 0.195844 0.212358 0.212650 0.218327 0.229033 0.203335 0.283227 0.285138 0.218084 0.218888 0.279231 0.00000 4.50982077e-01 -3.12268847e-01 1.57546591e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1463 -0.7937 4.0044 4.2402 -60.3468 -66.3922 -66.8184 2.4394 -8.4196 -0.6274 4.1724 -1.8731 -2.2993 2.4394 -8.4196 -0.6274 -18.3431 -5.9411 2.0551 3.5299 -3.4000 22.2803 -0.3696 -4.4775 -4.1910 -1.1747 -2337.8394 -360.1880 -272.0497 -13.9698 -24.5063 -22.9851 3.7131 -11.0810 -3.3956 -477.4466 -475.4002 -113.0420 -8.5545 3.3712 6.7316 0 -497.3298482 5.304E-9 1.109E-5 3.1020588,-1.3925812,-1.7094776,1.8136185,-6.2597539,-0.4664259 C01 [X(C8H14N2O1)] 0.4509821 -0.3122688 1.5754659 @ 0.000001429 -0.000008181 0.000045446 0.000004683 -0.000018161 0.000018052 0.000007261 -0.000013849 0.000002576 0.000003352 0.000007104 -0.000017628 0.000003243 0.000005576 0.000006736 -0.000000662 -0.000004972 -0.000001682 0.000001703 -0.000003391 0.000004408 0.000002872 -0.000012688 0.000008011 -0.000007413 -0.000009851 -0.000002859 -0.000013441 0.000037591 -0.000052308 -0.000005390 0.000009109 0.000004865 -0.000000165 0.000001529 0.000000598 -0.000001562 -0.000001911 -0.000002347 -0.000003180 -0.000001701 0.000000246 0.000003127 -0.000002563 -0.000002398 0.000007477 -0.000004375 0.000000942 0.000001691 -0.000006803 -0.000006597 -0.000001286 -0.000004677 -0.000007747 -0.000006026 0.000001657 -0.000007179 -0.000001197 -0.000002847 -0.000001436 0.000007267 0.000002808 -0.000000004 0.000003266 0.000006069 0.000003564 -0.000000114 0.000007092 0.000003210 -0.000000432 0.000009372 0.000002195 -0.000006504 0.000008065 0.000001334 140.09839999999997 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000280778 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20740.inp" -scrdir="/scratch/" chk=000280778-Freq.chk nprocshared=4 mem=3GB #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 000280778 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000141 0.000046 0.098337 0.034612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.5541439830 138 320 138 42 42 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 25 25 25 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 0 140.09839999999997 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338900 0.000000 2.345496 2.355791 0.000000 2.851819 1.482413 3.743460 0.000000 3.535622 2.529993 4.550846 1.553428 0.000000 4.812906 3.238959 5.256401 2.561501 1.544110 0.000000 5.760017 3.958487 6.202307 3.036186 2.537992 1.547291 0.000000 4.194803 2.444268 4.729897 1.520646 2.544319 2.885383 2.539038 0.000000 5.367972 3.469749 5.778758 2.536666 2.872674 2.540159 1.518580 1.360820 0.000000 1.272695 1.396085 1.398626 2.508245 3.366811 4.330678 5.245306 3.691152 4.812643 0.000000 2.851508 3.725781 1.464530 4.998890 5.722039 6.549673 7.585053 6.081685 7.185946 2.494662 0.000000 2.426776 2.067812 3.918930 1.106740 2.169516 3.487009 3.916108 2.163747 3.313015 2.556452 4.965189 0.000000 3.097789 2.659329 4.182540 2.175576 1.104524 2.204758 3.511547 3.474802 3.931117 3.074600 5.180405 2.565796 0.000000 4.072558 3.438515 5.460884 2.174635 1.108796 2.177526 2.758144 2.914861 3.119106 4.174008 6.549231 2.383477 1.781371 0.000000 4.762010 2.936627 4.701151 2.792051 2.178983 1.109240 2.183760 3.131157 2.910888 4.030814 6.029404 3.838680 2.556400 3.092704 0.000000 5.486102 4.178438 6.006696 3.523925 2.193310 1.106091 2.190874 3.947649 3.486066 5.115958 7.206626 4.332992 2.524855 2.547848 1.778267 0.000000 6.630630 4.650560 6.770868 3.962590 3.498335 2.198152 1.108330 3.338213 2.160504 5.975772 8.186756 4.921186 4.366176 3.816242 2.457455 2.603160 0.000000 6.300112 4.768121 7.049494 3.616949 2.912398 2.188021 1.111322 3.160757 2.154531 5.973502 8.381003 4.289235 3.882264 2.696661 3.089244 2.448493 1.769320 0.000000 4.415228 2.844099 4.860696 2.237587 3.535006 3.974272 3.534111 1.098374 2.136685 3.923227 6.149915 2.519775 4.377467 3.842840 4.122204 5.044309 4.227947 4.102896 0.000000 6.304792 4.369808 6.607043 3.526740 3.964230 3.532730 2.245136 2.126176 1.099592 5.715629 8.025565 4.200792 5.029652 4.115822 3.836191 4.396936 2.501361 2.674875 2.451113 0.000000 3.253202 1.020890 2.544138 2.154511 3.052439 3.285179 3.882031 2.608665 3.395763 2.113106 4.007625 2.956244 3.276156 4.047367 2.696431 4.253920 4.352491 4.846446 2.979375 4.184914 0.000000 3.249416 2.525343 1.019995 4.006914 4.830466 5.257179 6.107392 4.749871 5.671792 2.102744 2.150504 4.401637 4.588602 5.828031 4.535571 6.042571 6.526370 7.055313 4.864118 6.416867 2.286206 0.000000 3.626851 4.374384 2.136603 5.674678 6.181557 6.873022 8.031570 6.805231 7.801846 3.239841 1.106702 5.755156 5.519975 7.060945 6.263359 7.411095 8.556090 8.849789 6.986048 8.676644 4.542197 2.561377 0.000000 3.587735 4.359630 2.138608 5.653976 6.564098 7.381223 8.289671 6.572035 7.729450 3.218735 1.107007 5.568280 6.128038 7.375839 6.837197 8.116921 8.868644 9.115451 6.465833 8.475061 4.553763 2.562745 1.801090 0.000000 2.339333 3.900312 2.075207 4.942304 5.596232 6.632873 7.703782 6.161753 7.324902 2.516766 1.102078 4.696129 4.977953 6.284330 6.280198 7.241268 8.421752 8.385970 6.249215 8.213334 4.429104 2.997912 1.795674 1.793771 0.000000 C8H14N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,7,9,6,8,5,4,10,3,2,1/CRV:3.3,5.3,8.3,11.1/rA:25O1NNCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s4;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s2;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7419830 0.5070870 0.4948247 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= 4465 NPrTT= 22428 LenC2= 4199 LenP2D= 14609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.18D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.051842664623 -496.959225090463 0.092617574160 -497.225573430700 -0.266348340237 -497.255985716459 -0.030412285759 -497.307009220289 -0.051023503830 -497.328286581927 -0.021277361638 -497.329641506542 -0.001354924615 -497.329767473678 -0.000125967137 -497.329788825391 -0.000021351712 -497.329790655938 -0.000001830548 -497.329830062852 -0.000039406913 -497.329830191085 -0.000000128233 -497.329830156435 0.000000034650 -497.329830260320 -0.000000103885 -497.329830263103 -0.000000002783 -497.329830263158 -0.000000000055 -497.329830263184 -0.000000000026 -497.329830263177 0.000000000007 -497.329830263 18 4.948071339900e+02 -2.394114952565e+03 7.844238443288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.76D+02 6.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 3.65D+01 2.35D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 8.50D-02 4.18D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 1.54D-05 4.37D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 8.11D-10 3.26D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 5.59D-14 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.164 0.962 82.945 -2.963 -2.387 84.900 210.415 0.551 129.793 -15.633 -13.262 161.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.500S 2018-03-24T11:27:11.000+01:00 -18.71158 -14.01393 -14.00916 -10.01075 -9.93262 -9.91789 -9.90322 -9.89885 -9.89737 -9.89223 -9.88497 -0.94036 -0.83875 -0.82043 -0.74565 -0.67104 -0.66755 -0.62444 -0.56014 -0.54536 -0.52614 -0.50656 -0.46882 -0.44257 -0.41802 -0.40070 -0.39041 -0.38943 -0.36801 -0.35428 -0.35069 -0.34535 -0.33386 -0.33068 -0.32457 -0.28772 -0.27718 -0.27016 -0.22409 -0.20371 -0.19844 -0.19204 -0.02264 0.02412 0.04440 0.08887 0.10148 0.10911 0.11251 0.11589 0.12757 0.13644 0.14325 0.14555 0.15425 0.16643 0.17036 0.17870 0.18500 0.18890 0.20147 0.20914 0.21273 0.22377 0.22850 0.24224 0.26258 0.26862 0.27820 0.29035 0.29307 0.30860 0.32323 0.32986 0.33676 0.35441 0.36571 0.37201 0.37727 0.39534 0.39945 0.41737 0.42899 0.44816 0.45223 0.46464 0.47818 0.50386 0.50539 0.51470 0.54235 0.57893 0.58344 0.61914 0.63691 0.65096 0.68343 0.69235 0.76640 0.79552 0.81973 0.84039 0.84285 0.88336 0.88962 0.92425 0.95022 0.95734 0.99680 1.00389 1.05315 1.05715 1.07695 1.07761 1.09882 1.12615 1.12976 1.15413 1.16769 1.18397 1.23942 1.31284 1.33172 1.38054 1.43854 1.50662 1.70331 22.37125 22.41151 22.55437 22.56279 22.61166 22.65365 22.66386 22.72013 31.47224 31.51038 41.57048 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 O N N C C C C C C C C H H H H H H H H H H H H H H -0.321143 -0.420182 -0.414616 -0.085974 -0.417169 -0.427682 -0.441580 -0.256624 -0.176082 0.313165 -0.605276 0.260211 0.235305 0.201523 0.195858 0.212368 0.212663 0.218334 0.229036 0.203326 0.283220 0.285132 0.218081 0.218873 0.279231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.321143 -0.136962 -0.129484 0.174237 0.019660 -0.019456 -0.010583 -0.027588 0.027244 0.313165 0.110909 0.00000 4.24409313e-01 4.73020576e-01 -1.54248466e+00 1.41163591e+02 9.62247621e-01 8.29449299e+01 -2.96301783e+00 -2.38734814e+00 8.48995606e+01 -11.7368 -6.6692 -0.0007 -0.0007 -0.0006 1.3861 29.3118 60.5187 73.4626 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 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 29.0550 60.5058 73.4498 119.0110 135.2260 171.0557 239.5973 242.8018 297.7054 315.2154 386.7203 420.9257 447.7315 514.6478 520.9916 563.9464 668.8495 711.3542 717.2486 734.9804 819.7030 847.5339 881.4914 913.7658 951.7829 976.6726 981.6947 1005.3366 1070.2907 1082.5507 1097.6966 1126.3465 1129.9228 1135.6756 1143.8112 1177.4593 1219.1376 1232.6294 1249.5546 1300.8196 1324.0222 1329.9772 1335.4112 1360.3892 1384.7057 1419.4712 1441.2508 1450.9582 1462.9558 1466.9384 1473.2383 1487.9326 1521.8257 1627.6486 1666.0066 2954.6143 2967.5579 2973.7844 2985.2139 3010.4129 3016.1161 3041.6376 3043.0924 3061.4899 3092.3652 3103.7704 3125.4904 3546.2971 3562.0141 3.7389 3.3351 3.2556 1.1901 2.7797 3.4526 2.1742 3.0129 2.9940 1.2320 2.8369 2.8337 2.4510 1.4009 2.7031 3.1933 2.8837 6.8170 2.2523 1.6453 3.4778 1.7399 2.2364 2.5863 2.6495 2.8386 1.2376 2.5279 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