Gaussian 09 GINC-KIMIK2024 CBGUSER 000000842 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1609999999999 0 1 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4567.inp" -scrdir="/scratch/" chk=000000842.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000842 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1.8237 1.3412 1.228 1.3586 0.9809 1.3544 0.9809 1.2247 1.225 1.4446 1.3873 1.0161 1.4649 1.0196 1.0199 1.5301 1.5327 1.0989 1.0981 1.5193 1.0963 1.0958 1.5179 1.0953 1.5307 1.5197 1.0978 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 14 15 16 12 12 13 11 11 26 10 10 10 11 11 17 9 9 9 13 13 19 8 8 8 9 9 15 7 7 7 14 14 16 2 2 7 1 1 1 12 12 24 3 3 5 4 4 6 1 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 28 29 30 13 23 23 26 27 27 11 17 18 17 18 18 13 19 20 19 20 20 9 15 21 15 21 21 14 16 22 16 22 22 7 10 10 12 24 25 24 25 25 5 11 11 6 12 12 96.4918 111.8759 111.9623 122.8273 118.0348 119.1265 109.4015 109.8942 105.7457 112.8509 108.5929 109.1566 110.1903 109.3916 106.4507 112.4219 109.9967 110.5702 108.2434 107.2461 108.2221 109.5142 106.6521 108.5046 111.3079 111.4662 109.2412 111.9753 111.9259 106.6088 112.3653 108.0984 105.4009 125.1769 123.2609 111.561 113.7552 107.8217 106.9962 110.5307 109.8997 107.5943 122.6494 112.2627 125.0761 122.9455 113.2886 123.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 28 28 28 29 29 30 30 13 13 13 23 23 23 12 12 23 23 26 26 26 27 27 27 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 19 19 20 20 8 8 9 9 21 21 7 7 7 16 16 16 22 22 22 7 7 14 14 22 22 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 15 15 16 16 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 24 25 5 11 6 12 14 16 22 14 16 22 2 10 2 10 9 15 21 9 15 21 13 19 20 13 19 20 13 19 20 8 15 21 8 15 21 8 15 21 2 7 2 7 2 7 3 5 3 5 3 5 1 24 25 1 24 25 1 24 25 4 6 4 6 4 6 -61.0687 61.886 177.3711 0.3394 179.1434 0.2822 179.5742 88.0362 -144.7534 -29.994 -90.7248 36.4856 151.245 -0.0007 -179.6075 178.7474 -0.8595 60.4702 -178.9725 -61.4026 -55.2142 65.3432 -177.0869 177.0199 56.3203 -63.1511 -60.5061 178.7944 59.3229 55.1622 -65.5374 174.9911 179.9802 62.2985 -59.9416 58.4052 -59.2766 178.4833 -58.2946 -175.9764 61.7835 0.3832 179.9989 122.0864 -58.2979 -121.3573 58.2584 148.0476 -33.1829 -92.5521 86.2174 30.9651 -150.2654 67.2522 -54.2068 -172.8162 -59.7218 178.8193 60.2099 -175.6086 62.9325 -55.677 -5.0518 174.2336 121.9486 -58.7661 -120.5498 58.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7112 LenP2D= 22821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.54D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00212 0.00277 0.00331 0.00404 0.00470 0.00508 0.00583 0.00738 0.01396 0.01951 0.02235 0.02287 0.02444 0.03313 0.03399 0.03941 0.04206 0.04515 0.04568 0.04679 0.04841 0.04961 0.05200 0.05447 0.05625 0.05771 0.06456 0.06696 0.08764 0.09146 0.11538 0.12598 0.12851 0.13916 0.15311 0.15932 0.16009 0.16086 0.16248 0.16805 0.17757 0.18036 0.18328 0.19161 0.21306 0.21962 0.22378 0.22680 0.23808 0.24814 0.24992 0.25076 0.25371 0.25455 0.26207 0.26588 0.29045 0.29583 0.29741 0.30482 0.30885 0.32584 0.33810 0.33943 0.34064 0.34172 0.34197 0.34225 0.34286 0.34436 0.37465 0.40347 0.44010 0.44435 0.45093 0.48342 0.49692 0.51241 0.51522 0.53819 0.87906 0.93138 0.93811 RFO step: Lambda=-2.43078087D-07. 1 2 3 0.00206532 0.00000243 0.00000000 0.00000176 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.57074 2.61878 2.40284 2.64468 1.88312 2.64894 1.87958 2.36329 2.35368 2.77223 2.61818 1.93168 2.77264 1.93146 1.93553 2.92075 2.96427 2.09262 2.09079 2.89414 2.09614 2.08887 2.88269 2.09092 2.93402 2.88496 2.09880 2.07815 2.08096 1.67113 1.90675 1.91611 2.10586 2.05181 2.11652 2.00305 1.99022 1.99429 2.00339 1.93314 1.87930 1.90081 1.87226 1.86929 1.94395 1.90164 1.94680 1.87628 1.93571 1.85562 1.98706 1.87229 1.92136 1.91912 1.88243 1.87901 1.97603 1.95704 1.88910 1.91602 1.84527 1.87392 2.11759 2.14690 2.01859 1.97954 1.91224 1.83421 1.90303 1.91501 1.91868 2.13226 1.95735 2.19324 2.14221 1.96463 2.17633 -1.19617 0.93456 2.99527 0.01029 3.12576 0.02609 -3.11097 1.34688 -2.75661 -0.69279 -1.93662 0.24308 2.30690 -0.07250 3.05356 -3.06687 0.05919 0.88029 3.00768 -1.23573 -1.46763 0.65976 2.69953 2.83103 0.76418 -1.27901 -1.29087 2.92545 0.88227 0.74768 -1.31917 2.92083 -3.03808 1.14383 -0.90052 1.06674 -1.03453 -3.07888 -0.95081 -3.05209 1.18675 -0.66422 2.49320 1.41780 -1.70797 -2.84359 0.31382 2.59177 -0.57703 -1.52209 1.59229 0.52438 -2.64442 1.08317 -1.05268 3.12826 -1.11854 3.02880 0.92655 -3.13474 1.01260 -1.08965 -0.03401 3.11222 2.17844 -0.95852 -2.10680 1.03943 0.00006 0.00004 0.00005 0.00012 0.00004 -0.00004 0.00004 0.00006 0.00009 -0.00006 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00007 0.00001 0.00002 0.00006 -0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00008 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00005 0.00025 -0.00003 0.00003 0.00006 0.00015 0.00008 0.00010 0.00002 0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00000 -0.00010 -0.00003 0.00000 0.00011 0.00020 0.00002 -0.00005 -0.00010 0.00007 0.00003 0.00020 -0.00001 -0.00002 0.00005 0.00006 -0.00017 -0.00005 0.00016 -0.00032 0.00004 -0.00002 0.00018 0.00029 0.00001 0.00008 0.00000 0.00018 -0.00016 -0.00014 -0.00008 -0.00006 0.00021 -0.00021 0.00016 -0.00003 0.00033 -0.00005 0.00015 -0.00020 -0.00017 -0.00009 0.00006 -0.00032 0.00060 -0.00006 0.00003 -0.00031 0.00005 0.00002 -0.00008 -0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00013 -0.00003 0.00002 -0.00001 -0.00007 0.00005 0.00002 0.00150 0.00141 0.00155 0.00044 -0.00030 0.00001 0.00084 -0.00272 -0.00300 -0.00319 -0.00360 -0.00389 -0.00407 -0.00029 -0.00084 0.00067 0.00011 0.00157 0.00150 0.00145 0.00094 0.00087 0.00082 -0.00117 -0.00082 -0.00086 -0.00085 -0.00050 -0.00055 -0.00097 -0.00062 -0.00066 0.00072 0.00070 0.00100 0.00046 0.00044 0.00074 0.00061 0.00059 0.00090 0.00123 0.00180 0.00097 0.00154 0.00090 0.00147 0.00067 -0.00011 0.00092 0.00014 0.00056 -0.00022 -0.00025 -0.00019 -0.00030 0.00017 0.00023 0.00012 0.00054 0.00060 0.00049 0.00037 0.00122 0.00017 0.00102 0.00001 0.00086 0.00016 -0.00008 0.00008 0.00023 0.00004 -0.00009 -0.00001 -0.00001 0.00005 -0.00011 -0.00013 -0.00002 -0.00001 0.00001 -0.00002 0.00008 0.00006 -0.00003 -0.00003 -0.00013 0.00001 -0.00005 -0.00004 -0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00004 0.00008 -0.00010 -0.00008 -0.00001 0.00000 0.00006 -0.00007 -0.00019 -0.00002 -0.00023 0.00007 0.00006 0.00021 -0.00010 0.00000 -0.00008 -0.00011 0.00001 -0.00009 0.00020 0.00007 0.00009 0.00005 -0.00026 0.00010 -0.00013 0.00016 0.00017 0.00012 -0.00004 -0.00018 -0.00011 0.00002 0.00006 -0.00031 0.00025 -0.00002 -0.00003 -0.00009 0.00004 0.00001 0.00008 -0.00020 0.00011 0.00008 -0.00004 0.00005 0.00000 -0.00090 -0.00089 -0.00085 0.00030 0.00001 0.00023 -0.00001 -0.00072 -0.00073 -0.00067 -0.00036 -0.00037 -0.00030 -0.00009 0.00040 -0.00046 0.00003 0.00073 0.00095 0.00104 0.00105 0.00127 0.00135 0.00104 0.00127 0.00125 0.00121 0.00144 0.00142 0.00128 0.00151 0.00149 0.00112 0.00092 0.00074 0.00102 0.00082 0.00065 0.00098 0.00077 0.00060 -0.00083 -0.00132 -0.00107 -0.00157 -0.00093 -0.00143 -0.00080 -0.00112 -0.00060 -0.00091 -0.00061 -0.00092 0.00003 0.00005 -0.00008 -0.00012 -0.00010 -0.00023 0.00001 0.00003 -0.00010 0.00013 -0.00011 0.00031 0.00007 0.00010 -0.00014 0.00022 0.00017 0.00005 0.00025 0.00010 0.00007 0.00007 0.00008 0.00006 -0.00008 -0.00013 0.00005 -0.00008 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00009 0.00007 0.00004 -0.00010 -0.00014 0.00005 0.00009 0.00022 -0.00003 -0.00004 0.00001 0.00014 -0.00028 -0.00013 0.00015 -0.00032 0.00010 -0.00008 -0.00001 0.00027 -0.00021 0.00015 0.00006 0.00039 -0.00027 -0.00014 -0.00016 -0.00017 0.00022 -0.00030 0.00036 0.00004 0.00041 0.00001 -0.00011 -0.00009 -0.00030 0.00008 0.00024 -0.00019 0.00056 -0.00024 -0.00007 -0.00029 0.00011 -0.00028 0.00017 -0.00005 -0.00003 -0.00011 -0.00002 0.00000 0.00022 -0.00023 0.00013 0.00007 -0.00011 0.00009 0.00002 0.00060 0.00052 0.00070 0.00075 -0.00030 0.00024 0.00083 -0.00344 -0.00373 -0.00385 -0.00397 -0.00426 -0.00438 -0.00037 -0.00044 0.00021 0.00014 0.00230 0.00245 0.00249 0.00199 0.00214 0.00217 -0.00013 0.00046 0.00039 0.00035 0.00093 0.00087 0.00031 0.00089 0.00082 0.00184 0.00161 0.00175 0.00148 0.00126 0.00139 0.00159 0.00136 0.00150 0.00040 0.00047 -0.00010 -0.00003 -0.00003 0.00004 -0.00013 -0.00123 0.00032 -0.00077 -0.00004 -0.00114 -0.00022 -0.00013 -0.00039 0.00005 0.00014 -0.00012 0.00055 0.00064 0.00038 0.00050 0.00111 0.00048 0.00108 0.00011 0.00072 3.57096 2.61895 2.40289 2.64493 1.88322 2.64900 1.87965 2.36337 2.35375 2.77215 2.61805 1.93173 2.77256 1.93145 1.93551 2.92073 2.96430 2.09259 2.09088 2.89421 2.09617 2.08877 2.88255 2.09097 2.93411 2.88518 2.09877 2.07811 2.08098 1.67126 1.90647 1.91598 2.10601 2.05149 2.11663 2.00296 1.99021 1.99456 2.00317 1.93329 1.87935 1.90119 1.87199 1.86915 1.94379 1.90147 1.94702 1.87597 1.93607 1.85566 1.98748 1.87229 1.92125 1.91903 1.88213 1.87909 1.97627 1.95685 1.88966 1.91577 1.84520 1.87363 2.11770 2.14662 2.01876 1.97950 1.91220 1.83410 1.90302 1.91501 1.91889 2.13203 1.95748 2.19332 2.14210 1.96472 2.17635 -1.19558 0.93508 2.99597 0.01103 3.12547 0.02632 -3.11014 1.34344 -2.76034 -0.69664 -1.94058 0.23882 2.30252 -0.07287 3.05312 -3.06666 0.05933 0.88259 3.01014 -1.23324 -1.46564 0.66190 2.70171 2.83091 0.76463 -1.27862 -1.29052 2.92639 0.88314 0.74799 -1.31829 2.92165 -3.03624 1.14544 -0.89877 1.06823 -1.03327 -3.07749 -0.94922 -3.05072 1.18825 -0.66382 2.49367 1.41770 -1.70800 -2.84363 0.31386 2.59164 -0.57826 -1.52177 1.59152 0.52434 -2.64556 1.08295 -1.05281 3.12787 -1.11849 3.02893 0.92643 -3.13419 1.01323 -1.08927 -0.03351 3.11333 2.17892 -0.95743 -2.10669 1.04014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000028 0.006831 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.168786e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1.8896 1.3858 1.2715 1.3995 0.9965 1.4018 0.9946 1.2506 1.2455 1.467 1.3855 1.0222 1.4672 1.0221 1.0242 1.5456 1.5686 1.1074 1.1064 1.5315 1.1092 1.1054 1.5255 1.1065 1.5526 1.5267 1.1106 1.0997 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 14 15 16 12 12 13 11 11 26 10 10 10 11 11 17 9 9 9 13 13 19 8 8 8 9 9 15 7 7 7 14 14 16 2 2 7 1 1 1 12 12 24 3 3 5 4 4 6 1 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 28 29 30 13 23 23 26 27 27 11 17 18 17 18 18 13 19 20 19 20 20 9 15 21 15 21 21 14 16 22 16 22 22 7 10 10 12 24 25 24 25 25 5 11 11 6 12 12 95.7485 109.2486 109.7853 120.6567 117.5601 121.2679 114.7661 114.0312 114.2646 114.7856 110.7607 107.6759 108.9082 107.2727 107.1024 111.3799 108.956 111.5436 107.5029 110.9077 106.3192 113.8502 107.2741 110.0858 109.9573 107.8554 107.6594 113.2183 112.1302 108.2376 109.7798 105.7264 107.3678 121.3289 123.0083 115.6565 113.4195 109.563 105.0923 109.0357 109.7221 109.9322 122.1697 112.1478 125.6636 122.7398 112.5649 124.6948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 28 28 28 29 29 30 30 13 13 13 23 23 23 12 12 23 23 26 26 26 27 27 27 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 19 19 20 20 8 8 9 9 21 21 7 7 7 16 16 16 22 22 22 7 7 14 14 22 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 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-179.6074 58.0176 -62.4325 -1.9486 178.3171 124.8154 -54.9189 -120.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1609999999999 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.881615 0.000000 6.986371 5.481199 0.000000 3.764359 4.688189 6.721449 0.000000 7.712258 5.619012 2.267351 8.170898 0.000000 3.758409 5.129471 8.544491 2.267154 9.641855 0.000000 3.274896 2.322798 5.133916 2.598871 6.047119 3.613306 0.000000 8.736351 5.108705 3.543995 8.283816 2.756325 9.667579 6.180124 0.000000 6.444813 2.803331 3.238193 6.003969 3.252023 7.252729 3.760453 2.448542 0.000000 5.156496 2.421313 3.161676 4.560365 3.921278 5.957564 2.404540 3.825342 1.530072 0.000000 7.517498 4.326564 2.390103 6.953216 2.437311 8.472480 4.955382 1.464949 1.532714 2.551811 0.000000 2.813930 2.885506 6.557351 2.402406 7.365303 2.424749 1.444580 7.462915 5.015715 3.787638 6.318072 0.000000 4.312391 1.228015 4.618297 3.864602 5.168509 4.778248 1.387262 4.982213 2.534301 1.519287 3.904493 2.486784 0.000000 1.823707 3.526291 7.077678 3.517490 7.612413 3.048094 2.466772 8.101979 5.697368 4.560801 7.010892 1.530749 3.306116 0.000000 7.316679 5.058769 1.358613 7.271187 1.224658 8.877946 5.301165 2.392629 2.518772 3.050961 1.517942 6.693763 4.462352 7.155277 0.000000 3.237602 4.232344 7.321036 1.354447 8.459677 1.225040 2.456777 8.532307 6.128825 4.780821 7.298279 1.519688 3.697406 2.534359 7.672185 0.000000 6.351052 2.750715 3.702583 6.511910 3.087327 7.530416 4.047211 2.691578 1.098917 2.149640 2.172437 5.168172 2.769157 5.578680 2.764515 6.453598 0.000000 6.968791 2.689083 4.176111 6.150964 4.198156 7.258080 4.028294 2.678120 1.098101 2.156303 2.161638 5.139135 2.735767 5.979069 3.462990 6.207802 1.759803 0.000000 5.569676 3.115396 3.188742 4.218799 4.457120 5.896030 2.639060 4.124274 2.165705 1.096315 2.773685 4.025836 2.133775 5.049101 3.386836 4.706453 3.062423 2.526647 0.000000 4.728442 3.099461 2.645292 4.713597 3.485983 6.181948 2.623031 4.167237 2.172565 1.095783 2.835507 4.004948 2.120407 4.500401 2.745075 4.985503 2.485823 3.070222 1.775938 0.000000 7.861400 4.773679 2.479886 6.785540 3.247163 8.474216 5.120962 2.089096 2.185786 2.824311 1.095317 6.507653 4.220026 7.383374 2.144689 7.296841 3.090942 2.528834 2.600180 3.217410 0.000000 3.760606 2.534197 7.054205 3.084450 7.696177 2.692384 2.049075 7.444474 5.031498 4.036330 6.440289 1.097846 2.577532 2.143029 7.025582 2.097825 5.158850 4.934477 4.298661 4.488645 6.643093 0.000000 3.266098 3.206483 4.696851 2.295109 5.930800 3.855108 1.016139 6.302810 4.007802 2.496145 4.952535 2.121131 2.080697 3.012757 5.116999 2.637604 4.419525 4.424778 2.476898 2.453902 4.998482 2.926651 0.000000 2.397503 3.074665 6.820980 4.386953 7.038781 4.059944 2.696011 7.560923 5.237862 4.317907 6.591383 2.172240 3.083587 1.095220 6.715282 3.482080 4.930493 5.553516 5.015006 4.238268 7.108790 2.501188 3.372175 0.000000 2.386031 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5.657033 4.280304 4.058553 3.898811 3.262769 7.033957 5.263441 7.395800 1.949671 7.781038 4.356227 5.057095 4.003987 3.172700 3.437606 7.626592 5.148208 7.132054 8.490993 5.154814 4.555914 5.747043 0.000000 4.393932 5.623904 7.465853 0.980926 9.035398 2.390470 3.578773 9.127378 6.901718 5.464872 7.785169 3.272323 4.824400 4.293472 8.101390 1.946929 7.457017 7.014973 5.022901 5.613365 7.532736 3.871105 3.224816 5.239517 4.616573 9.182092 9.491079 4.514506 7.896848 0.000000 0.8359982 0.1781995 0.1697520 -18.75122 -14.03889 -13.97967 -10.05909 -10.04235 -10.01367 -9.97777 -9.95114 -9.94381 -9.91583 -9.91016 -7.69407 -5.71715 -5.71217 -5.70237 -1.06091 -1.04721 -0.98343 -0.97146 -0.95924 -0.87832 -0.83396 -0.76485 -0.73285 -0.69923 -0.66387 -0.62764 -0.61067 -0.56952 -0.55493 -0.54238 -0.50875 -0.49329 -0.46249 -0.45568 -0.44169 -0.43349 -0.42762 -0.42492 -0.41398 -0.40484 -0.40333 -0.39288 -0.38613 -0.36864 -0.36336 -0.35952 -0.35547 -0.34851 -0.33792 -0.32771 -0.31577 -0.30361 -0.29915 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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2.466577 3.169545 4.708100 4.079319 6.098893 2.470331 3.925666 1.545592 0.000000 7.315540 4.355330 2.428025 7.274021 2.472957 8.707654 5.054481 1.467220 1.568623 2.623397 0.000000 2.883253 2.801439 6.749085 2.436794 7.574922 2.458991 1.467002 7.491532 4.957741 3.845806 6.385777 0.000000 4.174929 1.271528 4.682923 3.949038 5.446814 4.865174 1.385482 5.053442 2.541700 1.531513 3.944050 2.478785 0.000000 1.889555 3.241410 7.569728 3.560560 7.967361 3.014417 2.521629 7.829551 5.384538 4.624825 6.923718 1.552618 3.234267 0.000000 7.490974 5.331592 1.399503 7.301098 1.250598 9.024744 5.422539 2.410181 2.533979 3.138634 1.525454 6.857369 4.611235 7.429937 0.000000 3.293490 4.259240 7.463745 1.401758 8.493669 1.245515 2.483978 8.730402 6.191247 4.901324 7.515510 1.526656 3.754895 2.519039 7.788373 0.000000 5.396769 3.312559 3.663826 6.280705 3.143810 7.453571 3.886740 2.809697 1.107364 2.197379 2.193767 5.074267 2.919279 5.221701 2.758953 6.315136 0.000000 6.091675 2.495442 4.170799 6.521180 4.252168 7.439988 3.967344 2.733419 1.106399 2.156716 2.171479 5.000850 2.625488 5.340895 3.469220 6.367058 1.780725 0.000000 6.078593 2.907672 3.042626 4.962869 4.463166 6.405679 3.019326 4.117606 2.175561 1.109227 2.746473 4.310594 2.144237 5.325800 3.329027 5.235796 3.094762 2.585931 0.000000 5.019325 3.341508 2.772922 4.374588 3.753518 6.077628 2.559830 4.364632 2.205778 1.105381 3.008363 4.025584 2.185332 4.812907 2.959975 4.836566 2.504160 3.084774 1.772372 0.000000 7.857764 4.472666 2.476241 7.335464 3.276650 8.780329 5.228246 2.119449 2.179264 2.788260 1.106467 6.534892 4.099424 7.268059 2.139004 7.604309 3.089822 2.528449 2.455513 3.294940 0.000000 3.826329 2.555453 7.107840 3.153079 8.041387 2.768108 2.098910 7.602131 5.143292 4.087299 6.541918 1.110638 2.637049 2.139839 7.213027 2.139267 5.427179 4.977658 4.356907 4.511088 6.555227 0.000000 3.537283 3.236911 4.927979 2.156323 5.953802 3.824428 1.022200 6.461627 3.999436 2.629274 5.166724 2.141175 2.105855 3.208615 5.252843 2.580491 4.147828 4.491312 3.113662 2.296941 5.339607 2.906947 0.000000 2.484223 2.666788 7.417367 4.443691 7.627842 4.014567 2.776403 7.188331 4.866421 4.383893 6.433792 2.175722 2.993430 1.099710 7.103399 3.465140 4.672976 4.660853 5.135383 4.760827 6.822662 2.437357 3.633876 0.000000 2.422111 4.060118 8.626704 3.966646 9.067694 2.710596 3.456855 8.855063 6.425864 5.649932 7.969081 2.185680 4.203836 1.101199 8.516193 2.703204 6.288831 6.300749 6.273400 5.864515 8.268819 2.478606 4.105988 1.802132 0.000000 8.299799 4.993144 4.453226 8.859691 3.783240 9.942657 6.386753 1.022083 2.760915 4.199471 2.110407 7.505535 5.092906 7.767283 3.343278 8.838492 3.074615 2.524593 4.377141 4.839615 2.546424 7.497039 6.750607 7.021458 8.737077 0.000000 8.226889 5.746415 3.867763 8.940690 2.409959 10.267452 6.627410 1.024238 3.000041 4.414113 2.103751 7.877805 5.527365 8.080091 2.511281 9.101824 2.888830 3.336800 4.783878 4.677307 2.973114 8.102844 6.785830 7.441091 9.126239 1.718758 0.000000 1.385798 4.004286 6.469326 4.054540 6.408225 4.639107 2.859250 6.947491 4.701891 4.187432 6.095895 3.080877 3.460212 2.452634 6.194743 3.809048 4.138987 5.069490 5.178231 3.939544 6.727467 4.036559 3.015054 2.649660 3.360338 7.130101 6.921606 0.000000 7.987191 6.391965 0.996504 7.065003 2.396790 9.112874 5.829154 4.318683 4.042985 3.935339 3.293002 7.289179 5.398098 8.086885 1.967522 7.875355 4.305666 5.055329 3.895771 3.316926 3.443254 7.752562 5.330499 8.014602 9.146894 5.246923 4.407988 6.773674 0.000000 4.440349 5.762731 7.530235 0.994631 8.798832 2.414766 3.612750 9.535257 7.090678 5.652396 8.188900 3.302007 4.939568 4.305517 8.135128 1.974361 7.234880 7.506585 5.851737 5.255279 8.224776 3.945356 3.105656 5.270078 4.537064 9.825056 9.867040 4.805256 7.734780 0.000000 0.8126281 0.1722422 0.1681127 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7084 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.63D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1195.47018455199 -1195.26042474924 0.209759802755 -1195.72827044627 -0.467845697029 -1195.70015874265 0.028111703612 -1195.84808554812 -0.147926805471 -1195.89894795674 -0.050862408612 -1195.89984509245 -0.000897135717 -1195.90016755610 -0.000322463643 -1195.90018339616 -0.000015840060 -1195.90007245865 0.000110937507 -1195.90006869042 0.000003768226 -1195.90007298149 -0.000004291064 -1195.90007303779 -0.000000056309 -1195.90007306446 -0.000000026662 -1195.90007306842 -0.000000003967 -1195.90007306855 -0.000000000126 -1195.90007306861 -0.000000000061 -1195.90007306858 0.000000000027 -1195.90007307 18 1.192346104559e+03 -5.284670147354e+03 1.661900185519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32191802e-01 -3.72234698e-01 1.36118612e+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 26 27 28 29 30 16 8 8 8 8 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 -0.024884586 -0.021867397 -0.000760504 -0.010324434 0.038368423 -0.036024912 -0.015576108 -0.005600828 0.027444638 0.023340176 -0.011151281 0.018601545 0.017652590 -0.013511224 -0.032094469 -0.035966302 0.008465229 -0.005248187 0.005125764 -0.002003671 -0.002302055 0.010695313 0.009115634 0.000705390 -0.015965657 -0.007870343 0.003202179 0.000081132 0.004139181 -0.002296062 0.006481022 0.003024533 -0.005681848 0.004299597 0.005589204 0.002950498 0.006222872 -0.035104957 0.033411566 -0.003248083 0.014455681 -0.009963481 -0.006013777 0.021876688 0.008337154 0.011277864 0.001108676 -0.017423097 0.003232547 -0.000156712 -0.004654163 0.000775015 0.004539765 0.001333185 0.000835245 -0.002497976 0.007695234 0.002634023 -0.007219321 0.002244186 -0.002710976 -0.000884135 0.005174818 -0.000834112 0.006544291 -0.005303693 0.000263227 -0.000506879 0.005525679 0.003872385 0.005739621 -0.000861088 -0.005196764 -0.001022153 -0.000358428 0.002534501 0.010134617 0.007166729 0.006083592 -0.008225170 -0.009562593 0.020556562 -0.002885522 0.004972499 0.003474227 -0.011649452 -0.003394593 -0.008716858 -0.000944523 0.007163876 0.038368423 0.012858472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1195.91956023508 -1195.92023373635 -0.000673501265 -1195.92022914911 0.000004587242 -1195.92023902501 -0.000009875898 -1195.92030126521 -0.000062240206 -1195.92029697055 0.000004294662 -1195.92030180002 -0.000004829475 -1195.92030190215 -0.000000102130 -1195.92030193780 -0.000000035646 -1195.92030194281 -0.000000005010 -1195.92030194297 -0.000000000156 -1195.92030194295 0.000000000020 -1195.92030194300 -0.000000000056 -1195.92030194 13 1.191286370433e+03 -5.253650178920e+03 1.647194338679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.088463 -18.839556 -18.826824 -18.791503 -18.781711 -18.746968 -14.045193 -13.980790 -10.065086 -10.049575 -10.015976 -9.984398 -9.959030 -9.945190 -9.922825 -9.913847 -7.690377 -5.713573 -5.709049 -5.698856 -1.044041 -1.032161 -0.965009 -0.961447 -0.952005 -0.867315 -0.819870 -0.752489 -0.724779 -0.688673 -0.660431 -0.618193 -0.602412 -0.560038 -0.547899 -0.536780 -0.505280 -0.489216 -0.458677 -0.452572 -0.435305 -0.433327 -0.428800 -0.415282 -0.413111 -0.406057 -0.399933 -0.387471 -0.380786 -0.367338 -0.365146 -0.359364 -0.347820 -0.342270 -0.338957 -0.322268 -0.311357 -0.302646 -0.296177 -0.289894 -0.261442 -0.248747 -0.238125 -0.220195 -0.211698 -0.185635 -0.076546 -0.064981 -0.039503 -0.002447 0.008014 0.012572 0.023230 0.055770 0.065142 0.091766 0.100232 0.100581 0.114060 0.117323 0.120784 0.127111 0.137106 0.144155 0.152658 0.158392 0.165608 0.173455 0.178134 0.186822 0.194865 0.201276 0.206892 0.225871 0.232598 0.240804 0.260620 0.272326 0.276744 0.288554 0.298276 0.301653 0.312536 0.327256 0.335050 0.352033 0.364066 0.365976 0.376124 0.382280 0.389956 0.397869 0.423251 0.434283 0.441356 0.455749 0.462250 0.464007 0.469856 0.482246 0.490219 0.498000 0.524460 0.541234 0.551106 0.562688 0.573728 0.583461 0.597197 0.611453 0.618313 0.632871 0.638737 0.651765 0.678945 0.704307 0.712709 0.738033 0.740852 0.766333 0.775400 0.803687 0.811680 0.820684 0.823289 0.829270 0.849437 0.870389 0.883305 0.886161 0.908526 0.922603 0.933449 0.967541 0.985511 1.003864 1.008118 1.038554 1.043052 1.050524 1.097899 1.116995 1.140762 1.157066 1.174148 1.204932 1.254988 1.289586 1.366758 1.448388 1.475927 1.581131 1.615376 1.670645 1.688673 1.710314 5.119600 5.143941 5.146787 7.321848 22.352156 22.375758 22.444074 22.547703 22.568581 22.592413 22.623200 22.656610 31.479261 31.491546 41.425973 41.443768 41.510391 41.519746 41.554657 191.545217 121.096261 29.116204 29.115964 29.116842 29.117117 29.117565 22.044884 22.049036 15.957132 15.956965 15.957631 15.958005 15.958906 15.956974 15.955916 15.957256 18.391263 17.451856 17.458747 17.473143 2.510329 2.510654 2.826884 2.447969 2.848431 2.108900 1.763594 1.656142 1.570155 1.911355 1.741217 1.821540 1.685772 1.834212 1.708358 1.674839 1.515259 1.236516 1.301851 1.404208 2.188312 1.782620 1.804566 1.560310 1.497936 1.632229 1.573874 1.640766 1.699795 1.782188 1.928154 1.925512 1.877929 1.619556 1.568358 1.616060 1.365689 2.322584 1.845635 2.377482 2.406736 2.381343 2.065374 2.244785 1.949735 1.699802 2.301770 2.331908 2.131733 1.725132 1.828421 1.597726 1.572135 1.292542 1.321976 1.401761 1.781515 1.837828 2.002161 1.634148 1.336365 1.419710 1.703243 1.739698 1.512921 1.557667 1.510301 1.708255 1.593502 1.667588 1.356503 1.641712 1.550464 1.968598 1.815153 1.590076 1.727106 1.715582 1.646963 1.574428 1.564779 1.581918 1.646983 1.820646 1.805419 1.955258 2.308716 2.024015 1.950234 1.708938 2.346641 1.804852 2.174129 2.030553 1.983286 3.129078 2.535931 2.391042 2.490799 2.546497 2.541998 2.973214 2.505420 2.110004 2.222671 2.452321 2.602350 2.679271 2.382443 2.157056 2.445582 2.374455 2.249966 2.370264 2.518722 2.798675 2.265607 2.467029 2.626547 2.791183 2.847840 2.621278 2.793310 2.748579 2.707211 2.843858 2.879665 2.891749 2.843882 2.728961 2.775487 2.831032 2.775360 3.021946 2.968893 2.867317 3.017640 2.752567 3.027955 3.001619 2.715524 2.776237 2.751579 2.751993 2.696727 2.881206 2.873211 2.972063 3.136588 3.672944 3.467780 4.888506 4.626168 5.195517 5.168383 5.168775 13.851082 13.883526 13.877844 29.669939 57.408373 57.406700 57.404424 57.403169 57.406031 57.380484 57.390516 57.378058 80.072995 80.073667 105.853354 105.854139 105.842346 105.841955 105.844318 495.079014 1.191286370433D+03 PT3034S 2017-04-11T16:56:18.000+02:00 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 26 27 28 29 30 S O O O O 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 0.031874 -0.224389 -0.404543 -0.410800 -0.210093 -0.205872 -0.385599 -0.511548 -0.404924 -0.576652 -0.243785 -0.154885 0.232750 -0.747088 0.166472 0.184666 0.231924 0.239038 0.245728 0.245244 0.261836 0.293717 0.337897 0.308453 0.306629 0.261001 0.272162 0.086440 0.378948 0.395401 0.00000 -18.74697 -14.04519 -13.98079 -10.06509 -10.04957 -10.01598 -9.98440 -9.95903 -9.94519 -9.92282 -9.91385 -7.69038 -5.71357 -5.70905 -5.69886 -1.04404 -1.03216 -0.96501 -0.96145 -0.95200 -0.86732 -0.81987 -0.75249 -0.72478 -0.68867 -0.66043 -0.61819 -0.60241 -0.56004 -0.54790 -0.53678 -0.50528 -0.48922 -0.45868 -0.45257 -0.43530 -0.43333 -0.42880 -0.41528 -0.41311 -0.40606 -0.39993 -0.38747 -0.38079 -0.36734 -0.36515 -0.35936 -0.34782 -0.34227 -0.33896 -0.32227 -0.31136 -0.30265 -0.29618 -0.28989 -0.26144 -0.24875 -0.23812 -0.22020 -0.21170 -0.18564 -0.07655 -0.06498 -0.03950 -0.00245 0.00801 0.01257 0.02323 0.05577 0.06514 0.09177 0.10023 0.10058 0.11406 0.11732 0.12078 0.12711 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6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74103 1.22738 0.97703 1.00969 1.07251 0.87936 1.79275 1.79286 1.81051 0.21140 0.21239 0.20977 0.63423 0.62168 0.84602 0.48852 0.48578 0.99841 1.13251 0.85920 0.97150 0.86149 1.30425 1.03941 1.03580 0.45390 0.27257 0.34189 1.13238 0.85935 0.95501 0.89087 1.24569 1.11461 1.08246 0.49192 0.33237 0.31069 1.13234 0.85942 0.95189 0.88234 1.18673 1.14096 1.12377 0.42266 0.38018 0.36035 1.13254 0.85915 0.97776 0.85062 1.02767 1.15386 1.19291 0.33993 0.31048 0.38794 1.13255 0.85912 0.97978 0.85234 1.05978 1.14203 1.17037 0.20307 0.40115 0.41139 1.15916 0.83111 0.82338 0.72570 0.94642 1.04587 1.12159 0.10602 0.25174 0.40094 1.15923 0.83124 0.82510 0.77126 1.09900 0.96869 1.02978 0.42625 0.17064 0.31581 1.17433 0.81417 0.72710 0.63131 0.82999 0.94275 0.87740 0.03492 0.22343 0.14724 1.17424 0.81417 0.72210 0.67381 0.85843 0.92357 0.90444 0.08148 0.21530 0.16734 1.17435 0.81412 0.73396 0.57496 0.84470 0.86611 0.88767 0.02675 0.12864 0.10215 1.17433 0.81412 0.73626 0.55702 0.77803 0.95169 0.88061 -0.00736 0.19607 0.03004 1.17457 0.81405 0.79013 0.26219 0.89420 0.80894 0.76582 0.05048 0.06913 0.11757 1.17435 0.81418 0.71673 0.79721 0.97310 0.80663 0.85535 0.31400 0.11554 0.14940 1.17471 0.81387 0.81410 0.24613 0.72851 0.91064 0.77335 0.16181 0.12152 0.08234 1.17468 0.81390 0.80902 0.24732 0.88819 0.75623 0.77460 0.09240 0.12802 0.12950 0.51126 0.26803 0.50775 0.23744 0.50532 0.25118 0.51308 0.26181 0.51266 0.24677 0.50144 0.20618 0.48415 0.16372 0.50624 0.17852 0.50648 0.19241 0.50079 0.22469 0.49304 0.20531 0.49326 0.40427 0.47221 0.14927 0.46780 0.13552 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 -0.011351 -0.272524 -0.415322 -0.440641 -0.232856 -0.211585 -0.411942 -0.596994 -0.402642 -0.534875 -0.153414 -0.110819 0.252905 -0.716503 0.173022 0.186135 0.220707 0.254807 0.243507 0.225114 0.240574 0.292380 0.352139 0.315236 0.301108 0.274523 0.301648 0.102467 0.378518 0.396680 0.00000 4.50461408e-02 -5.94599314e-01 1.14627434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1145 -1.5113 2.9135 3.2842 -127.0143 -103.6649 -96.5770 2.9964 -7.1437 -9.7439 -17.9289 5.4205 12.5084 2.9964 -7.1437 -9.7439 49.7914 25.9884 56.1690 21.8553 26.0321 35.1203 32.1469 2.6592 37.9689 1.5693 -7672.1198 -792.7135 -973.0324 -106.5059 -306.3770 -134.7949 -41.7760 -327.7625 -79.4567 -1190.4465 -1073.1308 -245.0830 -228.3432 -90.7400 -74.3938 0 -1195.9203019 4.548E-9 5.124E-5 -13.3296862,4.0300131,9.299673,2.2277636,-5.3111375,-7.2443641 C01[X(C8H14N2O5S1)] 0.0450461 -0.5945993 1.1462743 @ -0.000022490 -0.000035469 -0.000016788 0.000040843 0.000047289 -0.000036532 -0.000095503 0.000010993 0.000113936 0.000006523 0.000031447 -0.000039760 -0.000026150 -0.000079892 -0.000030174 -0.000094812 -0.000008588 -0.000034918 -0.000001377 0.000054781 -0.000036820 0.000091218 -0.000025564 0.000013164 -0.000024122 -0.000063014 -0.000000394 0.000030354 -0.000077292 -0.000003314 -0.000049824 -0.000057729 -0.000019968 0.000166713 0.000018930 -0.000034016 -0.000087131 -0.000105442 0.000042658 -0.000046767 0.000100021 0.000005032 0.000116420 0.000179706 -0.000079656 0.000091045 0.000006912 0.000125796 -0.000017895 0.000007701 -0.000002514 0.000021451 0.000032590 -0.000012650 -0.000007135 0.000029954 -0.000002023 0.000012776 0.000029275 0.000015927 -0.000025096 0.000013678 -0.000004251 -0.000035947 -0.000016593 0.000007374 -0.000019252 0.000008440 0.000026402 0.000002609 -0.000014473 0.000001633 -0.000009635 -0.000008593 -0.000001238 -0.000017078 0.000025376 0.000013695 -0.000017589 -0.000029858 -0.000019778 0.000033381 -0.000021248 0.000005387 0.000020328 -0.000041831 -0.000006675 -0.000035858 -0.000011505 0.000010467 236.1609999999999 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000000842 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.1609999999999 0 1 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26881.inp" -scrdir="/scratch/" chk=000000842-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 000000842 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000078 0.051225 0.018945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.180392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.2491559545 196 452 196 66 66 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1609999999999 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.544161 0.000000 7.671497 5.588845 0.000000 3.846329 4.791488 6.783177 0.000000 7.768729 6.161018 2.320847 7.988892 0.000000 3.797083 5.179252 8.704629 2.324800 9.722279 0.000000 3.307468 2.316962 5.287058 2.618371 6.165952 3.667660 0.000000 8.194054 5.207771 3.596368 8.597832 2.801200 9.890070 6.248279 0.000000 5.857639 2.926181 3.219973 6.128493 3.324861 7.348643 3.709250 2.544511 0.000000 5.194020 2.466577 3.169545 4.708100 4.079319 6.098893 2.470331 3.925667 1.545593 0.000000 7.315541 4.355330 2.428025 7.274021 2.472957 8.707653 5.054482 1.467221 1.568623 2.623397 0.000000 2.883254 2.801439 6.749085 2.436794 7.574922 2.458991 1.467002 7.491533 4.957741 3.845806 6.385776 0.000000 4.174929 1.271528 4.682923 3.949038 5.446814 4.865173 1.385482 5.053443 2.541700 1.531513 3.944050 2.478785 0.000000 1.889555 3.241411 7.569729 3.560560 7.967361 3.014417 2.521629 7.829552 5.384538 4.624825 6.923718 1.552619 3.234267 0.000000 7.490975 5.331593 1.399503 7.301098 1.250597 9.024744 5.422539 2.410181 2.533979 3.138635 1.525455 6.857369 4.611236 7.429938 0.000000 3.293490 4.259240 7.463745 1.401758 8.493668 1.245515 2.483977 8.730402 6.191247 4.901324 7.515509 1.526656 3.754895 2.519039 7.788373 0.000000 5.396769 3.312559 3.663826 6.280705 3.143810 7.453570 3.886740 2.809697 1.107364 2.197380 2.193768 5.074267 2.919279 5.221701 2.758954 6.315136 0.000000 6.091675 2.495441 4.170800 6.521179 4.252168 7.439988 3.967344 2.733419 1.106400 2.156716 2.171479 5.000850 2.625488 5.340895 3.469220 6.367058 1.780726 0.000000 6.078593 2.907671 3.042627 4.962869 4.463166 6.405678 3.019326 4.117606 2.175561 1.109226 2.746473 4.310593 2.144237 5.325800 3.329028 5.235796 3.094762 2.585931 0.000000 5.019325 3.341507 2.772923 4.374588 3.753518 6.077627 2.559829 4.364632 2.205778 1.105381 3.008363 4.025583 2.185331 4.812907 2.959976 4.836565 2.504160 3.084774 1.772372 0.000000 7.857765 4.472665 2.476241 7.335464 3.276650 8.780329 5.228247 2.119449 2.179264 2.788260 1.106467 6.534892 4.099424 7.268060 2.139004 7.604308 3.089822 2.528449 2.455514 3.294941 0.000000 3.826329 2.555453 7.107840 3.153079 8.041386 2.768107 2.098909 7.602131 5.143291 4.087298 6.541917 1.110637 2.637049 2.139839 7.213028 2.139267 5.427179 4.977658 4.356906 4.511087 6.555227 0.000000 3.537283 3.236911 4.927979 2.156323 5.953801 3.824428 1.022200 6.461627 3.999436 2.629274 5.166723 2.141175 2.105855 3.208616 5.252843 2.580491 4.147828 4.491312 3.113662 2.296940 5.339607 2.906946 0.000000 2.484223 2.666788 7.417368 4.443691 7.627842 4.014567 2.776403 7.188332 4.866421 4.383893 6.433792 2.175721 2.993429 1.099710 7.103400 3.465139 4.672976 4.660852 5.135383 4.760826 6.822662 2.437356 3.633876 0.000000 2.422110 4.060118 8.626704 3.966645 9.067693 2.710595 3.456854 8.855063 6.425864 5.649932 7.969080 2.185679 4.203835 1.101198 8.516193 2.703204 6.288831 6.300748 6.273400 5.864514 8.268819 2.478605 4.105988 1.802132 0.000000 8.299800 4.993144 4.453226 8.859691 3.783240 9.942657 6.386754 1.022084 2.760916 4.199471 2.110407 7.505535 5.092906 7.767284 3.343279 8.838492 3.074615 2.524594 4.377141 4.839615 2.546424 7.497038 6.750606 7.021458 8.737076 0.000000 8.226890 5.746415 3.867763 8.940690 2.409959 10.267452 6.627411 1.024238 3.000042 4.414114 2.103752 7.877805 5.527365 8.080092 2.511281 9.101824 2.888831 3.336800 4.783879 4.677308 2.973114 8.102844 6.785830 7.441092 9.126239 1.718758 0.000000 1.385799 4.004286 6.469326 4.054540 6.408224 4.639108 2.859250 6.947491 4.701891 4.187432 6.095894 3.080877 3.460211 2.452634 6.194743 3.809048 4.138986 5.069489 5.178231 3.939544 6.727466 4.036559 3.015054 2.649661 3.360337 7.130100 6.921606 0.000000 7.987192 6.391965 0.996505 7.065003 2.396790 9.112874 5.829155 4.318683 4.042985 3.935340 3.293002 7.289180 5.398098 8.086886 1.967522 7.875355 4.305667 5.055330 3.895772 3.316927 3.443255 7.752562 5.330499 8.014602 9.146894 5.246924 4.407989 6.773674 0.000000 4.440349 5.762731 7.530236 0.994631 8.798831 2.414766 3.612749 9.535257 7.090678 5.652395 8.188900 3.302007 4.939567 4.305517 8.135128 1.974360 7.234880 7.506585 5.851737 5.255278 8.224776 3.945356 3.105657 5.270078 4.537064 9.825056 9.867040 4.805256 7.734780 0.000000 C8H14N2O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1609999999999 AuxInfo=1/0/N:9,10,14,11,12,13,15,16,8,7,2,3,5,4,6,1/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:30SO1OOO1O1NNCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s7;s2s7s10;s1s12;s3s5s11;s4s6s12;s9;s9;s10;s10;s11;s12;s7;s14;s14;s8;s8;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8126281 0.1722422 0.1681127 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= 8256 NPrTT= 41418 LenC2= 7084 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.63D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1195.49373278176 -1195.20509766962 0.288635112135 -1195.72451531851 -0.519417648888 -1195.74632643942 -0.021811120914 -1195.91085148598 -0.164525046557 -1195.91804221289 -0.007190726910 -1195.91998365296 -0.001941440073 -1195.92025098933 -0.000267336367 -1195.92026589208 -0.000014902745 -1195.92026771803 -0.000001825957 -1195.92032095111 -0.000053233074 -1195.92032104102 -0.000000089914 -1195.92032108650 -0.000000045480 -1195.92032117260 -0.000000086096 -1195.92032120297 -0.000000030371 -1195.92032120369 -0.000000000721 -1195.92032120372 -0.000000000031 -1195.92032120374 -0.000000000018 -1195.92032120376 -0.000000000027 -1195.92032120 19 1.191286330016e+03 -5.253650186965e+03 1.647194379791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.23D-15 1.08D-09 XBig12= 1.71D+02 4.28D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.23D-15 1.08D-09 XBig12= 1.01D+02 3.77D+00. 90 vectors produced by pass 2 Test12= 9.23D-15 1.08D-09 XBig12= 2.15D-01 7.53D-02. 90 vectors produced by pass 3 Test12= 9.23D-15 1.08D-09 XBig12= 1.30D-04 1.19D-03. 64 vectors produced by pass 4 Test12= 9.23D-15 1.08D-09 XBig12= 1.63D-08 1.13D-05. 8 vectors produced by pass 5 Test12= 9.23D-15 1.08D-09 XBig12= 1.13D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.08D-09 XBig12= 2.63D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.484 -6.602 119.057 4.593 8.397 116.105 236.411 -9.019 208.461 18.739 24.222 220.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.800S 2017-04-11T17:02:34.000+02:00 -88.08845 -18.83956 -18.82682 -18.79151 -18.78171 -18.74697 -14.04518 -13.98080 -10.06509 -10.04958 -10.01597 -9.98440 -9.95904 -9.94519 -9.92283 -9.91385 -7.69036 -5.71356 -5.70904 -5.69884 -1.04405 -1.03216 -0.96501 -0.96145 -0.95201 -0.86731 -0.81987 -0.75249 -0.72478 -0.68867 -0.66043 -0.61819 -0.60241 -0.56004 -0.54790 -0.53678 -0.50528 -0.48922 -0.45868 -0.45257 -0.43531 -0.43333 -0.42880 -0.41528 -0.41311 -0.40606 -0.39994 -0.38747 -0.38079 -0.36734 -0.36515 -0.35936 -0.34782 -0.34227 -0.33896 -0.32227 -0.31135 -0.30265 -0.29617 -0.28989 -0.26145 -0.24875 -0.23812 -0.22020 -0.21169 -0.18564 -0.07655 -0.06498 -0.03950 -0.00245 0.00802 0.01257 0.02323 0.05577 0.06514 0.09176 0.10023 0.10057 0.11406 0.11733 0.12078 0.12712 0.13710 0.14415 0.15265 0.15839 0.16560 0.17345 0.17813 0.18682 0.19486 0.20128 0.20688 0.22586 0.23258 0.24079 0.26062 0.27231 0.27674 0.28855 0.29827 0.30165 0.31252 0.32727 0.33504 0.35203 0.36406 0.36598 0.37613 0.38227 0.38995 0.39787 0.42325 0.43428 0.44135 0.45574 0.46225 0.46399 0.46986 0.48224 0.49022 0.49800 0.52445 0.54121 0.55112 0.56269 0.57373 0.58346 0.59719 0.61146 0.61832 0.63286 0.63874 0.65174 0.67894 0.70431 0.71270 0.73804 0.74084 0.76633 0.77540 0.80368 0.81169 0.82069 0.82330 0.82927 0.84944 0.87039 0.88330 0.88615 0.90852 0.92260 0.93344 0.96754 0.98551 1.00387 1.00811 1.03856 1.04306 1.05052 1.09790 1.11700 1.14076 1.15707 1.17414 1.20493 1.25498 1.28958 1.36677 1.44839 1.47592 1.58113 1.61535 1.67064 1.68866 1.71031 5.11961 5.14395 5.14680 7.32186 22.35215 22.37575 22.44407 22.54770 22.56858 22.59241 22.62320 22.65661 31.47926 31.49155 41.42597 41.44377 41.51039 41.51975 41.55465 191.54523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 -0.011277 -0.272488 -0.415252 -0.440612 -0.232811 -0.211575 -0.411868 -0.597031 -0.402585 -0.535014 -0.153410 -0.110725 0.252803 -0.716673 0.172896 0.186066 0.220707 0.254813 0.243533 0.225169 0.240591 0.292396 0.352109 0.315278 0.301116 0.274538 0.301656 0.102453 0.378514 0.396683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O N N C C C C C C C C 0.091177 -0.272488 -0.036738 -0.043929 -0.232811 -0.211575 -0.059759 -0.020838 0.072935 -0.066312 0.087181 0.181671 0.252803 -0.100280 0.172896 0.186066 0.00000 9.58064831e-02 1.27743763e+00 1.69823948e-01 1.58483595e+02 -6.60201646e+00 1.19057379e+02 4.59332199e+00 8.39680878e+00 1.16104700e+02 -10.8893 -3.2430 -0.0011 -0.0008 0.0003 2.7304 14.9807 18.7035 36.0635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6233 17.2355 35.8258 45.8885 53.1413 60.6231 76.6335 100.8076 114.3291 160.6449 166.6941 172.3534 198.5801 231.1833 242.5246 282.2955 292.0866 313.2361 334.6338 385.9907 446.5148 490.6918 516.0419 522.2371 553.0207 590.7538 597.7014 611.5984 615.0632 615.5148 650.9807 689.1202 713.5789 715.8139 747.5688 768.9733 821.4776 851.6855 929.7318 944.0099 984.5286 996.7773 1029.5393 1051.7872 1054.4754 1082.3450 1116.3567 1126.9996 1150.1262 1177.9583 1186.6621 1218.3957 1234.7125 1257.8346 1263.4144 1278.3464 1303.7898 1316.2580 1321.4570 1329.4062 1357.0344 1398.6377 1430.5344 1438.8411 1467.0238 1471.9514 1605.8582 1612.1249 1672.9168 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