Gaussian 09 GINC-KIMIK2021 CBGUSER 000214872 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.22359999999986 0 1 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32629.inp" -scrdir="/scratch/" chk=000214872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214872 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 6 9 8 8 9 5 9 11 13 7 8 19 10 20 21 22 23 24 25 26 27 13 14 15 28 16 29 17 30 18 31 18 32 33 1.9042 1.8743 1.2614 1.4076 1.3292 1.4144 1.3738 1.4833 1.3218 1.5415 1.5642 1.1048 1.5412 1.1077 1.1063 1.1062 1.1061 1.1048 1.0997 1.0999 1.1037 1.4682 1.4227 1.4248 1.1031 1.4108 1.0971 1.4072 1.0944 1.4141 1.0952 1.4182 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 8 5 5 9 4 1 1 1 7 7 8 6 6 6 10 10 20 2 2 3 1 1 3 7 7 7 22 22 23 4 4 4 25 25 26 13 13 14 5 5 12 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 9 11 11 13 7 8 19 8 19 19 10 20 21 20 21 21 3 6 6 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 12 28 28 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 87.3955 113.9335 127.6017 112.9337 119.0429 118.8302 112.499 106.5426 106.793 111.9782 110.3997 108.3721 113.5569 106.1787 109.3192 110.1002 110.4571 106.9412 125.1499 120.076 114.7735 117.3483 121.8368 120.5907 111.0667 111.4164 110.6946 107.9314 107.81 107.7698 109.8178 106.7571 110.2979 111.5288 108.4404 110.0001 118.6947 122.0689 119.2356 120.3265 122.8717 116.7755 120.4545 119.5676 119.9779 120.105 118.7144 121.1803 119.9707 119.9428 120.0865 120.3439 119.8541 119.8016 119.8887 120.0622 120.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 6 6 9 9 8 8 9 11 5 5 11 11 5 5 5 9 9 9 4 4 1 1 1 8 8 8 19 19 19 1 1 7 7 19 19 6 6 6 20 20 20 21 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 9 9 8 8 9 9 5 5 9 9 9 9 11 11 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 3 4 2 6 1 4 13 13 1 3 1 3 25 26 27 25 26 27 12 28 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 22 23 24 22 23 24 22 23 24 5 28 5 28 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -123.2193 -0.1535 115.5097 0.6268 -173.9614 -179.5029 0.775 -0.9314 173.7278 -39.2879 148.3191 -5.5814 -179.9967 166.4027 -8.0126 138.5024 17.4462 -102.0396 -34.6076 -155.6638 84.8504 178.1638 -3.7635 -66.8802 171.998 56.96 173.153 52.0312 -63.0069 52.3078 -68.814 176.1479 179.9753 -0.2873 -56.6338 123.1036 65.379 -114.8836 -57.978 62.3856 -177.7064 60.9188 -178.7176 -58.8096 178.8031 -60.8333 59.0746 176.4587 -1.7281 -3.205 178.6081 -179.2967 0.6586 0.3768 -179.6679 179.1818 -1.0108 -0.4802 179.3272 -0.0809 179.983 179.9641 0.0279 0.2896 -179.9625 -179.513 0.2349 -0.1153 -179.8794 179.8207 0.0567 0.0106 179.7746 -179.7375 0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8719 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.02D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00231 0.00238 0.00349 0.00628 0.01170 0.01422 0.01601 0.01661 0.01792 0.01857 0.01873 0.01876 0.01904 0.01907 0.01925 0.01938 0.02134 0.02473 0.03342 0.03644 0.03740 0.04242 0.04726 0.05017 0.05383 0.05459 0.05515 0.07273 0.07569 0.08045 0.08401 0.12274 0.15799 0.15964 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16040 0.16131 0.16325 0.17305 0.18756 0.20742 0.21607 0.21953 0.21999 0.22000 0.22086 0.22564 0.23463 0.24509 0.24971 0.25129 0.25706 0.26133 0.28402 0.28464 0.31375 0.32840 0.32998 0.33008 0.33014 0.33027 0.33160 0.33247 0.33326 0.33670 0.33813 0.34001 0.34176 0.34180 0.34213 0.34310 0.34838 0.35947 0.39036 0.39617 0.41157 0.42213 0.42344 0.42528 0.43387 0.44214 0.50426 0.60374 0.66280 0.78821 0.98391 RFO step: Lambda=-3.67204322D-07. 1 2 3 0.00175935 0.00000189 0.00000000 0.00000077 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.59853 3.54323 2.37542 2.65522 2.51186 2.67817 2.59657 2.80044 2.49697 2.91314 2.95514 2.08779 2.91246 2.09314 2.09063 2.09034 2.09022 2.08775 2.07503 2.08437 2.08421 2.77439 2.68831 2.69239 2.08487 2.66603 2.07323 2.65918 2.06812 2.67233 2.06965 2.68011 2.07019 2.07036 1.52614 1.99188 2.21268 1.95387 2.10085 2.06450 1.96387 1.85869 1.86399 1.95376 1.92683 1.89247 1.98224 1.85298 1.90778 1.92166 1.92784 1.86649 2.18505 2.09484 2.00329 2.04470 2.11484 2.12060 1.93852 1.94448 1.93201 1.88380 1.88161 1.88096 1.88995 1.89409 1.91391 1.93847 1.92212 1.90497 2.07207 2.12919 2.08191 2.10238 2.14038 2.04000 2.10194 2.08688 2.09437 2.09575 2.07192 2.11550 2.09358 2.09366 2.09595 2.10016 2.09206 2.09096 2.09301 2.09522 2.09495 -2.14537 0.00142 2.02094 0.00617 -3.05288 -3.13299 0.01362 -0.01263 3.04614 -0.78056 2.55235 -0.04395 -3.09940 2.89177 -0.16368 2.99380 0.88787 -1.19159 0.02967 -2.07626 2.12746 3.11717 -0.05645 -1.16634 3.00276 0.99515 3.02428 0.91019 -1.09743 0.91427 -1.19982 3.07575 3.13791 -0.00842 -0.99217 2.14469 1.13764 -2.00869 -1.01190 1.08885 -3.10157 1.06323 -3.11920 -1.02643 3.12075 -1.06168 1.03108 3.08972 -0.02164 -0.04563 3.12621 -3.12941 0.01205 0.00610 -3.13562 3.12713 -0.01745 -0.00818 3.13043 -0.00101 -3.14159 3.14072 0.00014 0.00519 -3.14064 -3.13334 0.00402 -0.00207 -3.13977 3.13851 0.00081 -0.00003 3.13767 -3.13739 0.00031 -0.00007 -0.00001 0.00004 0.00005 -0.00020 0.00020 -0.00016 -0.00005 0.00001 -0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 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 -0.00006 -0.00008 -0.00010 0.00006 0.00003 -0.00014 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00014 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 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 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00009 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00005 0.00007 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00008 0.00006 0.00008 -0.00005 -0.00005 -0.00011 0.00000 0.00005 0.00002 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 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 -0.00003 -0.00005 0.00014 0.00000 -0.00008 0.00023 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00003 0.00001 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0.00030 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00011 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00030 0.00002 0.00008 -0.00045 0.00004 0.00004 -0.00010 0.00001 0.00008 -0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00010 0.00003 -0.00013 0.00018 -0.00002 -0.00015 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00014 -0.00026 0.00014 0.00020 -0.00013 -0.00010 0.00002 -0.00005 0.00003 0.00001 -0.00010 0.00011 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00036 0.00042 0.00030 -0.00060 -0.00081 0.00019 -0.00019 0.00057 0.00079 -0.00176 -0.00056 0.00141 0.00118 0.00011 -0.00012 -0.00021 -0.00039 -0.00019 0.00094 0.00076 0.00096 -0.00054 0.00006 0.00039 0.00036 0.00037 0.00030 0.00027 0.00028 0.00034 0.00031 0.00032 -0.00061 -0.00025 -0.00052 -0.00016 -0.00047 -0.00011 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0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00011 -0.00012 -0.00032 -0.00015 -0.00020 0.00021 0.00042 -0.00092 -0.00002 0.00092 0.00069 -0.00005 -0.00027 -0.00171 -0.00195 -0.00179 -0.00086 -0.00110 -0.00094 -0.00211 0.00052 0.00002 0.00003 0.00003 -0.00008 -0.00007 -0.00007 0.00001 0.00002 0.00002 0.00005 0.00010 0.00013 0.00019 0.00013 0.00019 0.00006 0.00004 0.00006 0.00010 0.00007 0.00009 0.00003 0.00000 0.00002 0.00177 -0.00071 0.00175 -0.00074 0.00012 0.00003 0.00015 0.00005 -0.00009 0.00001 -0.00011 -0.00002 -0.00012 -0.00007 -0.00003 0.00002 0.00005 0.00007 -0.00005 -0.00003 0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 3.59841 3.54315 2.37547 2.65539 2.51174 2.67857 2.59646 2.80034 2.49698 2.91309 2.95535 2.08780 2.91248 2.09314 2.09064 2.09034 2.09022 2.08775 2.07507 2.08432 2.08429 2.77438 2.68831 2.69239 2.08487 2.66603 2.07323 2.65917 2.06812 2.67233 2.06965 2.68010 2.07019 2.07036 1.52609 1.99176 2.21252 1.95389 2.10085 2.06428 1.96392 1.85874 1.86393 1.95375 1.92689 1.89237 1.98227 1.85301 1.90780 1.92162 1.92782 1.86647 2.18510 2.09487 2.00321 2.04490 2.11483 2.12042 1.93850 1.94448 1.93203 1.88379 1.88162 1.88096 1.89012 1.89388 1.91401 1.93869 1.92192 1.90489 2.07208 2.12916 2.08193 2.10239 2.14035 2.04009 2.10192 2.08688 2.09438 2.09575 2.07192 2.11552 2.09357 2.09367 2.09594 2.10015 2.09207 2.09096 2.09302 2.09521 2.09494 -2.14542 0.00143 2.02083 0.00605 -3.05320 -3.13313 0.01342 -0.01242 3.04655 -0.78148 2.55233 -0.04304 -3.09871 2.89172 -0.16395 2.99209 0.88592 -1.19339 0.02881 -2.07736 2.12652 3.11506 -0.05593 -1.16632 3.00279 0.99517 3.02420 0.91012 -1.09749 0.91428 -1.19980 3.07577 3.13795 -0.00832 -0.99203 2.14488 1.13777 -2.00851 -1.01184 1.08889 -3.10151 1.06333 -3.11913 -1.02634 3.12078 -1.06168 1.03111 3.09149 -0.02235 -0.04388 3.12546 -3.12929 0.01208 0.00625 -3.13557 3.12705 -0.01743 -0.00829 3.13041 -0.00113 3.14153 3.14069 0.00016 0.00524 -3.14057 -3.13339 0.00399 -0.00201 -3.13973 3.13852 0.00080 -0.00005 3.13766 -3.13743 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000038 0.005555 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.425313e-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 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 6 9 8 8 9 5 9 11 13 7 8 19 10 20 21 22 23 24 25 26 27 13 14 15 28 16 29 17 30 18 31 18 32 33 1.9043 1.875 1.257 1.4051 1.3292 1.4172 1.374 1.4819 1.3213 1.5416 1.5638 1.1048 1.5412 1.1076 1.1063 1.1062 1.1061 1.1048 1.0981 1.103 1.1029 1.4681 1.4226 1.4248 1.1033 1.4108 1.0971 1.4072 1.0944 1.4141 1.0952 1.4183 1.0955 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 8 5 5 9 4 1 1 1 7 7 8 6 6 6 10 10 20 2 2 3 1 1 3 7 7 7 22 22 23 4 4 4 25 25 26 13 13 14 5 5 12 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 9 11 11 13 7 8 19 8 19 19 10 20 21 20 21 21 3 6 6 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 12 28 28 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 87.4413 114.1264 126.7771 111.9487 120.3699 118.2872 112.5216 106.4948 106.7987 111.9421 110.3992 108.4306 113.574 106.1681 109.3079 110.1031 110.4571 106.942 125.1941 120.0253 114.78 117.1525 121.1716 121.5015 111.0688 111.4108 110.6962 107.934 107.8083 107.7709 108.286 108.5233 109.6592 111.066 110.1296 109.1468 118.7209 121.9934 119.2848 120.4576 122.6349 116.8835 120.4321 119.5695 119.9984 120.0778 118.7125 121.2095 119.9531 119.958 120.0888 120.3302 119.866 119.8034 119.9205 120.0474 120.0317 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 6 6 9 9 8 8 9 11 5 5 11 11 5 5 5 9 9 9 4 4 1 1 1 8 8 8 19 19 19 1 1 7 7 19 19 6 6 6 20 20 20 21 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 29 29 12 12 30 30 14 14 31 31 15 15 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 9 9 8 8 9 9 5 5 9 9 9 9 11 11 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 3 4 2 6 1 4 13 13 1 3 1 3 25 26 27 25 26 27 12 28 10 20 21 10 20 21 10 20 21 2 3 2 3 2 3 22 23 24 22 23 24 22 23 24 5 28 5 28 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -122.9207 0.0813 115.7914 0.3537 -174.9173 -179.5071 0.7804 -0.7237 174.5307 -44.7226 146.239 -2.5184 -177.5827 165.6862 -9.3782 171.5324 50.8713 -68.2733 1.6999 -118.9611 121.8943 178.6008 -3.2344 -66.8261 172.0455 57.0176 173.2784 52.15 -62.8778 52.3836 -68.7448 176.2274 179.7888 -0.4826 -56.847 122.8817 65.1818 -115.0895 -57.9778 62.3867 -177.7066 60.9187 -178.7168 -58.8101 178.8056 -60.8299 59.0768 177.0277 -1.2396 -2.6143 179.1184 -179.3021 0.6904 0.3497 -179.6578 179.1715 -0.9996 -0.4685 179.3604 -0.0578 180.0004 179.9497 0.0079 0.2972 -179.9453 -179.5274 0.2301 -0.1186 -179.8954 179.8232 0.0464 -0.0016 179.7753 -179.7593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.000951 0.000000 2.751163 2.370036 0.000000 2.849045 4.697374 2.347949 0.000000 3.262478 5.980972 3.690106 1.414431 0.000000 1.904151 2.452616 2.504655 3.963419 4.833618 0.000000 2.872001 3.034680 3.623592 5.097656 5.884697 1.541483 0.000000 2.787199 1.261402 1.407638 3.582712 4.794242 1.564166 2.574401 0.000000 1.874307 3.491587 1.329216 1.373833 2.501876 2.610451 3.776014 2.294853 0.000000 3.386538 4.455057 4.942360 6.053306 6.574914 2.578871 1.541232 3.961360 4.816552 0.000000 4.211194 5.041752 2.779804 1.483350 2.415792 4.975110 6.149454 4.172841 2.463001 7.273281 0.000000 4.250082 7.813005 5.722844 3.717075 2.421286 6.120295 6.829746 6.563668 4.419454 7.061877 4.788057 0.000000 3.093516 6.394081 4.272892 2.356055 1.321833 4.869333 5.654410 5.157785 2.987866 6.122302 3.579902 1.468185 0.000000 4.789485 8.501092 6.593928 4.842207 3.694184 6.618000 7.046490 7.264398 5.313926 7.051721 6.010962 1.422742 2.487097 0.000000 5.257725 8.702763 6.514741 4.306776 2.893606 7.120528 8.000356 7.463806 5.236971 8.251480 5.095772 1.424807 2.531197 2.456497 0.000000 6.097510 9.886138 7.971707 6.129893 4.877642 7.941412 8.347292 8.643317 6.675754 8.216709 7.218196 2.459525 3.788292 1.410798 2.833831 0.000000 6.467150 10.055718 7.901935 5.712042 4.298679 8.360312 9.161734 8.807139 6.610122 9.261969 6.472291 2.453915 3.811555 2.825638 1.407215 2.451506 0.000000 6.830961 10.593890 8.548840 6.496395 5.121878 8.727476 9.320599 9.336196 7.234481 9.251612 7.417800 2.838363 4.306027 2.446102 2.451125 1.414133 1.418211 0.000000 2.462134 2.794996 3.181502 4.581357 5.390001 1.104845 2.187268 2.180983 3.301850 2.782795 5.539334 6.661945 5.502104 7.199118 7.544431 8.456078 8.748054 9.160481 0.000000 3.818772 2.657497 3.965993 5.795742 6.733140 2.134147 1.107659 2.696045 4.438587 2.185333 6.673521 7.858929 6.624992 8.125340 9.000214 9.440068 10.197873 10.400258 2.530619 0.000000 3.021799 3.362847 3.592935 4.902243 5.662442 2.174497 1.106303 2.834371 3.688594 2.188872 5.941734 6.522479 5.333192 6.660009 7.777581 7.985399 8.933221 9.029913 3.094459 1.779033 0.000000 3.793095 4.636164 5.336733 6.519908 7.052469 2.836004 2.196498 4.249769 5.263542 1.106156 7.705171 7.609466 6.701885 7.675506 8.694857 8.794282 9.692393 9.742078 2.588323 2.546340 3.112435 0.000000 2.992652 5.085189 5.075107 5.745956 6.041505 2.875374 2.200866 4.349445 4.655483 1.106100 7.088287 6.216349 5.427692 6.096052 7.420121 7.202232 8.347825 8.256813 3.151739 3.113403 2.555693 1.788974 0.000000 4.371318 5.091592 5.772627 6.944353 7.463356 3.531839 2.190738 4.757560 5.717843 1.104768 8.144929 7.821188 6.923037 7.666132 9.077274 8.791144 10.040332 9.917320 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6.551717 4.417839 7.011978 4.767344 0.000000 3.084470 6.390936 4.280227 2.351451 1.321342 4.862616 5.639979 5.158102 2.993254 6.101605 3.556457 1.468143 0.000000 4.776765 8.488770 6.596576 4.837399 3.695007 6.601139 7.018147 7.256893 5.317215 7.012340 5.985617 1.422595 2.487272 0.000000 5.199899 8.677179 6.512013 4.310467 2.894121 7.069661 7.945432 7.439185 5.225870 8.173894 5.081842 1.424750 2.530188 2.456939 0.000000 6.072034 9.866813 7.971718 6.126762 4.878542 7.911656 8.306052 8.628620 6.675211 8.158118 7.194356 2.459127 3.788205 1.410804 2.834239 0.000000 6.405740 10.025094 7.897508 5.715463 4.299278 8.302256 9.098186 8.778139 6.598168 9.171109 6.458143 2.453496 3.810620 2.825968 1.407176 2.451936 0.000000 6.783270 10.565924 8.545432 6.496363 5.122310 8.678649 9.262822 9.311485 7.226952 9.168794 7.398320 2.837438 4.305086 2.445891 2.450958 1.414134 1.418251 0.000000 2.462293 2.790626 3.181199 4.588063 5.364028 1.104810 2.187312 2.181396 3.306091 2.783722 5.572470 6.631223 5.497610 7.182921 7.482573 8.422828 8.676123 9.101476 0.000000 3.819142 2.656972 3.962323 5.792446 6.713937 2.134067 1.107643 2.695933 4.438000 2.185338 6.708565 7.827148 6.613277 8.098648 8.950381 9.400702 10.138899 10.345716 2.530011 0.000000 3.022783 3.359477 3.586553 4.888607 5.642868 2.174434 1.106312 2.832287 3.684554 2.188859 5.960040 6.491265 5.316910 6.631844 7.734976 7.949012 8.884731 8.983815 3.094424 1.779036 0.000000 3.792982 4.634840 5.334471 6.515324 7.016367 2.836396 2.196508 4.250349 5.264663 1.106160 7.726228 7.557829 6.683627 7.637515 8.608534 8.733156 9.589866 9.650555 2.589419 2.546387 3.112449 0.000000 2.992922 5.081875 5.070901 5.732212 6.002191 2.875646 2.200771 4.348567 4.653943 1.106095 7.093214 6.160346 5.403245 6.052852 7.334530 7.138682 8.248739 8.166933 3.153019 3.113344 2.555568 1.789003 0.000000 4.371840 5.090101 5.768016 6.931945 7.430724 3.532112 2.190754 4.756967 5.715961 1.104790 8.160433 7.769846 6.899873 7.621886 9.001166 8.727898 9.950181 9.832426 3.797876 2.526587 2.533004 1.786520 1.786041 0.000000 4.378275 4.337394 2.317983 2.103089 3.328317 4.734298 5.903120 3.663115 2.525410 7.158949 1.098060 5.712943 4.402455 6.871703 6.112970 8.136856 7.503371 8.413860 5.275960 6.269538 5.743237 7.553100 7.131155 8.006668 0.000000 4.723117 5.796068 3.609740 2.109811 2.581849 5.622548 6.919259 4.926469 3.175824 7.941438 1.103000 4.882744 3.884884 6.223139 4.891738 7.312365 6.215949 7.311738 6.026883 7.470377 6.818764 8.273574 7.697735 8.879380 1.814672 0.000000 4.899310 5.789384 3.553854 2.124213 2.733705 5.754571 6.763776 4.953409 3.205604 7.896201 1.102919 4.823036 3.710798 5.967506 5.148110 7.136542 6.462801 7.351220 6.441830 7.313452 6.384295 8.444412 7.659882 8.688728 1.804366 1.797512 0.000000 2.661615 5.922292 4.012343 2.608208 2.129662 4.319370 4.852518 4.715233 2.815540 5.309865 3.930804 2.199423 1.103263 2.663811 3.494974 4.072399 4.652422 4.886416 5.090712 5.847118 4.405592 6.015115 4.623898 6.015916 4.593421 4.498005 4.054847 0.000000 4.473763 8.078464 6.360168 4.906454 4.007022 6.163628 6.364090 6.888030 5.158736 6.314689 6.149018 2.183530 2.690261 1.097107 3.450609 2.177553 3.923069 3.440445 6.830282 7.442933 5.888798 7.037999 5.358870 6.817448 6.924849 6.559406 6.123102 2.394729 0.000000 5.225901 8.408634 6.186861 3.924160 2.571504 7.006713 8.050457 7.207069 4.973020 8.417403 4.467930 2.173890 2.743313 3.441789 1.094402 3.928475 2.184911 3.450321 7.361222 8.989776 7.905095 8.786249 7.673007 9.316681 5.508238 4.087159 4.608961 3.831728 4.345117 0.000000 6.705950 10.497073 8.719531 7.012476 5.836951 8.471745 8.692470 9.281518 7.452065 8.411440 8.130015 3.450500 4.661665 2.175553 3.929450 1.095214 3.445427 2.179955 9.001032 9.791391 8.294208 9.021868 7.359449 8.865820 9.037196 8.318637 8.043168 4.752250 2.506243 5.023671 0.000000 7.239911 10.765038 8.604243 6.371979 4.968760 9.115153 10.004873 9.532062 7.334425 10.097557 6.953136 3.446253 4.698083 3.921454 2.171535 3.443092 1.095497 2.180825 9.422447 11.025160 9.839592 10.455115 9.193287 10.916562 8.011718 6.554530 6.965430 5.621780 5.018556 2.519830 4.348864 0.000000 7.823942 11.643487 9.636985 7.580937 6.197372 9.714794 10.267440 10.388199 8.316576 10.092484 8.449587 3.933022 5.400640 3.438826 3.441818 2.179818 2.183357 1.095586 10.106766 11.358776 9.996111 10.552264 9.061769 10.724571 9.477703 8.318344 8.380326 5.961743 4.345703 4.356082 2.511789 2.511060 0.000000 0.7011889 0.1826307 0.1500430 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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8729 LenP2D= 27444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.02D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.43724145553 -1139.43776498621 0.999476469321 -1140.41668918079 -0.978924194580 -1140.80012279028 -0.383433609488 -1140.79753890553 0.002583884744 -1140.82791480074 -0.030375895206 -1140.82918287710 -0.001268076358 -1140.82960349151 -0.000420614413 -1140.82975347089 -0.000149979381 -1140.82978258507 -0.000029114180 -1140.82978889780 -0.000006312725 -1140.82990078730 -0.000111889503 -1140.82990060567 0.000000181629 -1140.82990095766 -0.000000351992 -1140.82990104699 -0.000000089324 -1140.82990110459 -0.000000057607 -1140.82990110679 -0.000000002201 -1140.82990110695 -0.000000000157 -1140.82990110694 0.000000000007 -1140.82990110696 -0.000000000015 -1140.82990111 20 1.136107726417e+03 -5.355079918202e+03 1.737847713157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20397346e+00 -7.89872129e-01 1.22040221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000004383 0.000038036 0.000001951 0.005846480 -0.000800306 -0.000535313 -0.001190712 -0.000391226 -0.000006780 -0.000045991 -0.000013815 -0.000006912 -0.000013858 0.000012247 0.000047424 -0.000355037 0.000305638 0.000088221 -0.000033281 -0.000035817 0.000038928 -0.004433054 0.001045789 0.000495739 0.000187968 -0.000172485 -0.000105671 0.000009080 -0.000000166 -0.000014742 -0.000006818 0.000023041 -0.000000566 -0.000004869 -0.000001254 0.000001383 0.000029358 -0.000028188 0.000010255 0.000001124 -0.000008255 -0.000001404 0.000005030 0.000005122 0.000002894 -0.000006615 -0.000003390 0.000001586 -0.000004961 0.000004511 -0.000002483 -0.000001792 0.000000298 -0.000000623 -0.000002072 0.000000050 -0.000004306 0.000021359 0.000016937 -0.000009145 -0.000011065 0.000000494 -0.000008672 -0.000003727 -0.000001815 -0.000001596 0.000006337 -0.000006713 -0.000007627 0.000003333 0.000008619 -0.000004651 -0.000021464 -0.000001963 0.000042429 -0.000021770 -0.000003014 -0.000033726 0.000048701 0.000007808 0.000006132 0.000003544 0.000000852 0.000007248 0.000000949 -0.000002626 -0.000000608 0.000002310 0.000002347 0.000001280 -0.000001637 -0.000001056 -0.000002715 -0.000001327 0.000000437 0.000002532 -0.000001140 -0.000000139 -0.000000459 0.005846480 0.000765382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.83017060179 -1140.83019678730 -0.000026185514 -1140.83019609520 0.000000692108 -1140.83019707815 -0.000000982959 -1140.83019713011 -0.000000051955 -1140.83019715177 -0.000000021660 -1140.83019715325 -0.000000001477 -1140.83019715330 -0.000000000053 -1140.83019715330 -0.000000000003 -1140.83019715 9 1.136120646100e+03 -5.357584486298e+03 1.739100477258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 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0.21158 0.21198 0.20954 0.64199 0.60746 0.82828 0.46553 0.43987 0.89766 1.13255 0.85913 0.97962 0.85366 1.05455 1.29998 1.01191 0.21341 0.42927 0.36554 1.15971 0.83035 0.88118 0.73750 0.91353 1.08831 0.94465 -0.11555 0.27370 0.32012 1.15923 0.83105 0.82882 0.70746 0.90507 0.97450 1.17013 0.07372 0.08442 0.38600 1.15996 0.83005 0.90035 0.80614 0.84518 1.03688 0.96513 0.04337 0.15918 0.27916 1.17447 0.81393 0.72402 0.75338 0.74263 0.90225 0.93578 0.12038 0.11267 0.26071 1.17430 0.81428 0.72675 0.59884 0.92765 0.84508 0.88330 0.18384 0.02030 0.14933 1.17460 0.81399 0.79631 0.28291 0.87006 0.86238 0.73366 0.00622 0.23107 0.16871 1.17453 0.81421 0.77547 0.44548 0.87633 0.85337 0.78415 0.01213 0.14378 0.22532 1.17425 0.81437 0.72452 0.68919 0.91852 0.86932 0.91701 0.21691 0.14063 0.21587 1.17426 0.81431 0.73887 0.70406 0.99648 0.72600 0.96455 0.21287 0.06629 0.20495 1.17436 0.81398 0.75744 0.42371 0.88710 0.87627 0.84364 -0.12323 -0.09154 0.00665 1.17444 0.81400 0.77574 0.53479 0.92040 0.84761 0.81029 0.07608 0.14036 0.23034 1.17441 0.81404 0.75447 0.55767 0.91923 0.86055 0.82448 0.12246 0.14024 0.21060 1.17439 0.81402 0.75501 0.56231 0.90889 0.87659 0.82054 0.06475 0.20054 0.18253 1.17441 0.81416 0.75635 0.52039 0.90348 0.87674 0.82609 0.00578 0.17847 0.16647 1.17442 0.81414 0.75622 0.52444 0.91450 0.86178 0.82804 0.04979 0.09947 0.19466 1.17444 0.81416 0.75929 0.52730 0.92816 0.85443 0.81085 0.15317 0.07653 0.12852 0.50695 0.19784 0.50765 0.24334 0.51129 0.26425 0.50995 0.27633 0.50982 0.27058 0.51032 0.26414 0.50301 0.21022 0.50781 0.24429 0.51078 0.24767 0.51023 0.23232 0.51474 0.25361 0.51190 0.21562 0.51526 0.25130 0.51518 0.25193 0.51512 0.25026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.201224 -0.199616 -0.033493 -0.120391 -0.025397 -0.540231 -0.323662 0.060079 -0.104777 -0.680599 -0.602636 0.431613 -0.324040 -0.378146 -0.359574 -0.222337 -0.217472 -0.226845 0.295215 0.249011 0.224467 0.213718 0.219599 0.225541 0.286771 0.247891 0.241552 0.257450 0.231649 0.272488 0.233434 0.232894 0.234620 0.00000 2.29598219e+00 -7.74740323e-01 1.64694664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8358 -1.9692 0.4186 6.1733 -127.0081 -103.8955 -112.0528 8.6825 1.4136 -4.6412 -12.6893 10.4233 2.2660 8.6825 1.4136 -4.6412 289.6670 47.5781 -7.6333 8.5782 -70.0746 -30.7496 4.6055 8.7777 2.4731 -13.1747 -7470.5404 -1826.3869 -310.0385 -2.6903 -38.2461 -143.3497 47.4978 35.7831 61.9565 -1464.8450 -1230.6968 -356.6198 -64.9443 28.8846 -33.0335 0 -1140.8301972 9.807E-9 6.091E-5 -9.434184,7.7494808,1.6847032,6.4552275,1.0509645,-3.4506158 C01[X(C13H15N3O1S1)] 2.2959822 -0.7747403 0.1646947 @ 0.000005308 -0.000010693 -0.000006607 -0.000037230 0.000005989 0.000036805 0.000246844 0.000100732 0.000005025 -0.000320713 0.000021856 0.000086048 0.000207447 -0.000046320 -0.000117027 0.000118443 -0.000045652 0.000056707 0.000009746 0.000038220 -0.000031241 -0.000035204 -0.000000553 -0.000077036 -0.000143547 -0.000000144 -0.000000511 -0.000011336 -0.000016392 0.000004600 -0.000035487 -0.000071450 -0.000086099 -0.000018810 -0.000045174 -0.000052866 0.000046179 0.000085370 0.000180091 -0.000007703 -0.000018518 -0.000020303 0.000001670 -0.000003475 -0.000010824 0.000002522 0.000005877 0.000011024 0.000001068 0.000006198 0.000004698 -0.000004818 -0.000002701 -0.000003030 0.000001065 0.000015450 -0.000015561 0.000000556 -0.000006717 0.000002521 -0.000000915 -0.000005693 0.000004605 0.000001661 0.000004155 -0.000005651 -0.000000845 0.000002020 -0.000004351 -0.000000916 -0.000001041 -0.000004816 -0.000010551 0.000018268 0.000041164 0.000026889 -0.000025157 0.000026105 -0.000001601 0.000028566 0.000025849 -0.000039339 -0.000029933 -0.000052080 -0.000002014 -0.000001759 -0.000003070 -0.000000027 0.000001522 0.000004132 0.000000824 -0.000000788 -0.000000971 0.000001632 0.000001008 0.000004296 -0.000000799 -0.000003073 -0.000001626 246.22359999999986 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000214872 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32372.inp" -scrdir="/scratch/" chk=000214872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214872 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000070 0.042722 0.017959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.419990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.5332116108 218 504 218 69 69 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.995557 0.000000 2.749035 2.364376 0.000000 2.840890 4.701915 2.358706 0.000000 3.227873 5.973209 3.695013 1.417224 0.000000 1.904262 2.448012 2.502320 3.963919 4.810840 0.000000 2.872538 3.032051 3.619226 5.090388 5.860752 1.541569 0.000000 2.786156 1.257020 1.405084 3.588907 4.786672 1.563792 2.573613 0.000000 1.874998 3.487603 1.329218 1.374047 2.495652 2.612096 3.774749 2.295190 0.000000 3.386845 4.452866 4.938489 6.043523 6.540877 2.579175 1.541208 3.960976 4.815694 0.000000 4.213677 5.093319 2.828422 1.481931 2.403055 5.004362 6.174377 4.218265 2.478526 7.289380 0.000000 4.218949 7.798266 5.724950 3.716034 2.422412 6.092481 6.794234 6.551718 4.417839 7.011979 4.767344 0.000000 3.084470 6.390936 4.280227 2.351451 1.321342 4.862617 5.639979 5.158102 2.993254 6.101605 3.556458 1.468143 0.000000 4.776765 8.488770 6.596577 4.837399 3.695007 6.601139 7.018148 7.256894 5.317215 7.012340 5.985617 1.422595 2.487272 0.000000 5.199899 8.677178 6.512014 4.310467 2.894121 7.069662 7.945432 7.439186 5.225870 8.173894 5.081843 1.424750 2.530187 2.456939 0.000000 6.072034 9.866812 7.971718 6.126761 4.878541 7.911656 8.306052 8.628620 6.675210 8.158118 7.194355 2.459126 3.788204 1.410803 2.834239 0.000000 6.405740 10.025093 7.897507 5.715462 4.299277 8.302256 9.098186 8.778139 6.598168 9.171109 6.458143 2.453496 3.810619 2.825967 1.407175 2.451935 0.000000 6.783270 10.565923 8.545432 6.496362 5.122310 8.678650 9.262822 9.311485 7.226951 9.168794 7.398320 2.837438 4.305085 2.445891 2.450957 1.414135 1.418250 0.000000 2.462293 2.790626 3.181199 4.588063 5.364028 1.104810 2.187312 2.181396 3.306091 2.783721 5.572470 6.631222 5.497611 7.182921 7.482573 8.422828 8.676123 9.101476 0.000000 3.819142 2.656973 3.962323 5.792446 6.713937 2.134067 1.107643 2.695934 4.438000 2.185337 6.708566 7.827148 6.613277 8.098648 8.950381 9.400701 10.138898 10.345716 2.530011 0.000000 3.022783 3.359477 3.586553 4.888607 5.642868 2.174434 1.106312 2.832288 3.684554 2.188859 5.960041 6.491266 5.316910 6.631845 7.734976 7.949012 8.884731 8.983816 3.094424 1.779036 0.000000 3.792983 4.634840 5.334472 6.515324 7.016367 2.836396 2.196508 4.250350 5.264664 1.106160 7.726229 7.557829 6.683628 7.637516 8.608534 8.733156 9.589865 9.650555 2.589419 2.546387 3.112450 0.000000 2.992922 5.081874 5.070901 5.732211 6.002190 2.875646 2.200771 4.348567 4.653943 1.106095 7.093214 6.160346 5.403246 6.052853 7.334530 7.138682 8.248738 8.166933 3.153019 3.113344 2.555568 1.789003 0.000000 4.371841 5.090101 5.768016 6.931945 7.430724 3.532112 2.190754 4.756967 5.715961 1.104790 8.160434 7.769847 6.899873 7.621887 9.001167 8.727898 9.950181 9.832426 3.797876 2.526586 2.533004 1.786521 1.786042 0.000000 4.378274 4.337394 2.317982 2.103089 3.328317 4.734298 5.903120 3.663115 2.525409 7.158948 1.098060 5.712943 4.402455 6.871703 6.112970 8.136855 7.503370 8.413859 5.275959 6.269538 5.743237 7.553101 7.131155 8.006668 0.000000 4.723117 5.796068 3.609740 2.109812 2.581850 5.622549 6.919260 4.926470 3.175824 7.941438 1.103000 4.882745 3.884885 6.223139 4.891739 7.312365 6.215949 7.311737 6.026883 7.470378 6.818765 8.273575 7.697735 8.879381 1.814672 0.000000 4.899310 5.789384 3.553854 2.124214 2.733705 5.754572 6.763776 4.953410 3.205604 7.896201 1.102919 4.823036 3.710798 5.967507 5.148110 7.136541 6.462800 7.351220 6.441830 7.313452 6.384296 8.444412 7.659882 8.688728 1.804366 1.797512 0.000000 2.661615 5.922292 4.012344 2.608207 2.129661 4.319371 4.852518 4.715233 2.815540 5.309866 3.930805 2.199423 1.103263 2.663811 3.494973 4.072397 4.652421 4.886415 5.090712 5.847119 4.405593 6.015115 4.623898 6.015917 4.593421 4.498005 4.054848 0.000000 4.473763 8.078463 6.360169 4.906453 4.007022 6.163629 6.364090 6.888031 5.158736 6.314690 6.149018 2.183530 2.690261 1.097107 3.450609 2.177553 3.923069 3.440446 6.830281 7.442932 5.888798 7.037999 5.358870 6.817449 6.924849 6.559406 6.123102 2.394728 0.000000 5.225901 8.408633 6.186860 3.924159 2.571504 7.006713 8.050457 7.207068 4.973019 8.417403 4.467930 2.173890 2.743312 3.441790 1.094403 3.928475 2.184911 3.450321 7.361222 8.989776 7.905095 8.786249 7.673007 9.316682 5.508237 4.087158 4.608960 3.831727 4.345117 0.000000 6.705950 10.497072 8.719531 7.012475 5.836951 8.471744 8.692470 9.281518 7.452064 8.411440 8.130015 3.450500 4.661664 2.175552 3.929449 1.095214 3.445427 2.179956 9.001032 9.791391 8.294208 9.021867 7.359449 8.865820 9.037196 8.318637 8.043167 4.752250 2.506242 5.023671 0.000000 7.239911 10.765037 8.604243 6.371978 4.968759 9.115153 10.004873 9.532062 7.334424 10.097557 6.953135 3.446253 4.698082 3.921453 2.171534 3.443092 1.095497 2.180824 9.422447 11.025160 9.839592 10.455115 9.193287 10.916562 8.011717 6.554530 6.965429 5.621779 5.018556 2.519830 4.348864 0.000000 7.823942 11.643487 9.636985 7.580937 6.197372 9.714794 10.267440 10.388200 8.316576 10.092485 8.449587 3.933022 5.400640 3.438825 3.441817 2.179819 2.183357 1.095586 10.106766 11.358776 9.996111 10.552264 9.061769 10.724571 9.477703 8.318344 8.380325 5.961743 4.345704 4.356082 2.511789 2.511060 0.000000 C13H15N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:10,11,7,18,16,17,14,15,13,12,6,8,9,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,17.1/rA:33SO1N2NN2CCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s2s3s6;s1s3s4;s7;s4;;s5s12;s12;s12;s14;s15;s16s17;s6;s7;s7;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7011890 0.1826307 0.1500430 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= 10153 NPrTT= 51143 LenC2= 8729 LenP2D= 27444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.02D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.44153333323 -1139.44337484663 0.998158486600 -1140.42330791187 -0.979933065234 -1140.80217326367 -0.378865351802 -1140.79777107115 0.004402192521 -1140.80870197273 -0.010930901580 -1140.82982605815 -0.021124085421 -1140.83016186445 -0.000335806303 -1140.83020332550 -0.000041461052 -1140.83021663785 -0.000013312343 -1140.83021466343 0.000001974414 -1140.83021437769 0.000000285741 -1140.83021487064 -0.000000492945 -1140.83021497361 -0.000000102975 -1140.83021504351 -0.000000069897 -1140.83021504573 -0.000000002224 -1140.83021504579 -0.000000000055 -1140.83021504582 -0.000000000037 -1140.83021504583 -0.000000000005 -1140.83021505 19 1.136120559814e+03 -5.357584502342e+03 1.739100515872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185756. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D+03 1.85D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.09D+02 3.73D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.59D+00 1.16D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.98D-04 2.70D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.02D-07 2.61D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.57D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.71D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.634 19.781 189.857 8.296 -9.738 106.643 670.143 85.409 380.905 25.153 -29.003 191.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2084.300S 2017-12-11T16:18:53.000+01:00 -88.11119 -18.74639 -14.09613 -14.05873 -14.00340 -10.02045 -10.00490 -9.96723 -9.95093 -9.93848 -9.93623 -9.92858 -9.92672 -9.92510 -9.92404 -9.92252 -9.90991 -9.89223 -7.71211 -5.73476 -5.73072 -5.72182 -0.96735 -0.95172 -0.87669 -0.81456 -0.78784 -0.74815 -0.70779 -0.69665 -0.69344 -0.66846 -0.63173 -0.61102 -0.57421 -0.55991 -0.54172 -0.52479 -0.50073 -0.47958 -0.47593 -0.45414 -0.44172 -0.42472 -0.42074 -0.40869 -0.39746 -0.39413 -0.39078 -0.38036 -0.37158 -0.36639 -0.36128 -0.34993 -0.34202 -0.33418 -0.32611 -0.32485 -0.31860 -0.31199 -0.31054 -0.29376 -0.27321 -0.24743 -0.24435 -0.23452 -0.22134 -0.21006 -0.20222 -0.10912 -0.06867 -0.05501 -0.03351 -0.01517 -0.00022 0.01463 0.05608 0.08691 0.09123 0.09401 0.09950 0.10568 0.10972 0.11476 0.11805 0.12044 0.12851 0.14001 0.14721 0.15313 0.15900 0.16473 0.16653 0.17601 0.18486 0.18967 0.19538 0.20152 0.20537 0.20961 0.21126 0.22390 0.22838 0.23590 0.25516 0.25672 0.26377 0.27245 0.27516 0.28586 0.28756 0.29324 0.30400 0.31242 0.31767 0.31906 0.32949 0.34121 0.34233 0.34706 0.36268 0.36725 0.36926 0.37426 0.37896 0.38619 0.38903 0.38983 0.39730 0.40973 0.41393 0.42021 0.42745 0.43277 0.44589 0.45577 0.46848 0.47215 0.49546 0.49828 0.50398 0.52441 0.53600 0.54983 0.56392 0.57804 0.59389 0.60801 0.60977 0.62293 0.62868 0.64835 0.66702 0.66992 0.68567 0.70668 0.71438 0.72043 0.74383 0.78165 0.79436 0.83331 0.85657 0.87105 0.88790 0.89018 0.89653 0.90510 0.91562 0.93017 0.95062 0.97245 0.98070 0.99891 1.02525 1.05524 1.06026 1.07540 1.07716 1.09612 1.10029 1.10474 1.12263 1.14656 1.15474 1.15815 1.21010 1.21670 1.26490 1.29402 1.32970 1.37661 1.43564 1.46527 1.51003 1.69583 5.12709 5.14828 5.26884 7.41871 22.27294 22.38558 22.43972 22.49175 22.53642 22.53949 22.55114 22.58023 22.60248 22.64672 22.64813 22.66745 22.75490 31.43117 31.50598 31.53162 41.55552 191.67104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.201074 -0.199643 -0.033587 -0.120530 -0.025389 -0.540153 -0.323726 0.060117 -0.104515 -0.680604 -0.602532 0.431679 -0.324051 -0.378216 -0.359558 -0.222322 -0.217485 -0.226843 0.295199 0.249026 0.224489 0.213718 0.219612 0.225544 0.286748 0.247875 0.241532 0.257467 0.231661 0.272473 0.233415 0.232902 0.234625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N C C C C C C C C C C C C C 0.201074 -0.199643 -0.033587 -0.120530 -0.025389 -0.244954 0.149789 0.060117 -0.104515 -0.021730 0.173623 0.431679 -0.066584 -0.146556 -0.087085 0.011093 0.015416 0.007782 0.00000 2.24744115e+00 9.12870186e-01 -1.17944042e-01 3.40634144e+02 1.97812603e+01 1.89856602e+02 8.29644429e+00 -9.73846470e+00 1.06642690e+02 -7.6743 -0.0018 0.0006 0.0009 2.1668 6.3194 23.3177 35.3088 38.4980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1147 35.2428 38.4812 51.6401 95.7912 100.6486 105.9415 138.3454 145.9073 170.9892 183.6915 211.6915 231.8185 266.3952 284.0545 307.2951 331.5771 368.9639 402.3494 403.1583 436.1318 485.0193 514.2211 520.6095 565.6461 575.2214 614.6899 628.2416 646.2952 670.6555 696.6754 722.7114 772.5712 806.6714 845.4214 855.7705 857.6699 913.2543 924.4717 929.7269 971.2464 987.9579 988.4811 1006.3301 1022.7018 1042.8964 1057.1797 1078.2796 1084.7190 1103.4585 1125.9540 1128.7380 1171.7644 1174.9734 1184.7716 1190.8963 1228.2340 1242.4296 1274.5554 1316.2691 1325.3195 1339.4548 1361.3959 1391.5563 1394.8226 1407.7021 1437.2238 1459.3400 1463.5938 1475.8165 1482.6645 1483.2941 1483.5983 1512.8932 1552.1375 1591.0686 1611.5660 1628.5652 2976.8907 2992.4247 3006.6231 3035.9595 3045.4497 3051.1273 3076.6065 3080.1528 3098.4548 3123.2864 3133.6660 3147.1391 3150.0015 3161.1753 3171.6434 4.3466 6.6671 4.3346 4.9581 1.5051 1.6037 3.4860 3.8995 6.8070 3.2628 4.4545 6.0270 1.3163 3.1001 3.6660 4.0143 4.7026 3.2018 5.6752 2.8251 9.2907 7.6280 3.5265 5.8123 5.0126 10.8849 6.4595 5.5964 6.9624 3.8739 1.7664 5.7226 1.7342 1.3411 4.3044 1.2573 3.9311 5.0164 2.4706 1.3982 1.5247 1.4177 5.7177 1.3393 2.2096 1.6858 2.7590 1.8680 1.5774 2.5088 1.3032 2.9046 2.0398 1.0867 1.1317 2.0204 1.3409 1.9578 1.2045 2.0697 2.2992 1.4069 1.9405 5.0512 1.2147 1.2741 2.3297 1.0728 1.1630 1.0476 1.1461 1.0507 2.1192 3.8548 5.5162 5.7458 6.0337 12.0613 1.0360 1.0601 1.0333 1.0893 1.0894 1.0959 1.1009 1.0995 1.1026 1.0876 1.0873 1.0921 1.1015 1.0962 1.1006 0.0014 0.0049 0.0038 0.0078 0.0081 0.0096 0.0231 0.0440 0.0854 0.0562 0.0886 0.1591 0.0417 0.1296 0.1743 0.2233 0.3046 0.2568 0.5413 0.2705 1.0412 1.0573 0.5494 0.9282 0.9449 2.1220 1.4380 1.3014 1.7135 1.0266 0.5051 1.7611 0.6099 0.5142 1.8126 0.5425 1.7037 2.4650 1.2441 0.7121 0.8474 0.8153 3.2916 0.7991 1.3617 1.0803 1.8168 1.2796 1.0935 1.7998 0.9734 2.1804 1.6501 0.8839 0.9360 1.6882 1.1918 1.7806 1.1528 2.1127 2.3794 1.4872 2.1190 5.7630 1.3924 1.4876 2.8353 1.3461 1.4678 1.3443 1.4845 1.3620 2.7482 5.1983 7.8299 8.5700 9.2327 18.8476 5.4093 5.5929 5.5036 5.9154 5.9530 6.0108 6.1395 6.1458 6.2370 6.2507 6.2908 6.3732 6.4398 6.4539 6.5231 0.9512 2.2588 0.1605 1.4722 0.7845 0.5801 4.3463 2.5641 0.7482 16.2472 18.6939 14.3756 1.7617 9.8373 2.1617 2.6372 4.8392 1.4075 9.4871 0.4595 4.9516 25.1446 7.7970 21.2765 6.1627 10.5269 0.3142 17.7888 2.3856 1.5634 52.2331 3.1810 48.1192 20.1766 6.4969 0.2391 6.1167 18.1349 40.0018 0.8399 17.5434 0.1421 0.2481 0.7381 12.7946 12.3167 121.9770 7.2708 19.8522 0.7944 1.1848 25.1090 167.0169 8.7157 11.2969 86.0773 3.5062 33.4260 1.3401 7.5239 21.4589 4.8167 3.9586 8.1981 20.0314 145.7317 10.4253 7.0480 82.4600 15.5460 25.0570 10.1058 13.5659 1199.7644 35.1173 3.1524 5.0368 123.3476 25.5455 11.7222 41.0809 1.3747 26.8910 1.6999 50.0472 43.1437 17.5149 6.5990 0.3558 19.6828 0.0877 21.0291 23.7153 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.06 0.05 0.01 0.07 -0.09 0.00 0.00 -0.05 -0.01 -0.05 -0.01 -0.01 -0.05 0.04 0.05 -0.01 0.02 0.10 0.05 0.06 0.02 0.03 -0.05 0.00 -0.04 -0.01 0.14 0.01 0.12 -0.02 -0.05 -0.03 -0.04 -0.02 -0.03 -0.01 -0.09 -0.05 -0.03 -0.09 -0.17 -0.07 0.11 0.13 -0.06 -0.03 -0.15 -0.09 0.18 0.15 -0.09 0.10 0.01 0.03 -0.04 0.02 0.09 0.09 0.03 0.11 0.08 0.06 0.13 -0.01 0.12 0.14 -0.02 0.14 0.17 0.06 0.15 -0.02 -0.04 -0.04 -0.04 -0.06 -0.02 -0.02 -0.04 -0.02 0.00 -0.17 -0.15 -0.01 -0.19 -0.29 -0.07 0.17 0.24 -0.05 -0.08 -0.26 -0.12 0.28 0.28 -0.11 0.15 0.03 0.06 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