Gaussian 09 GINC-KIMIK2068 CBGUSER 000292056 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2211999999998 0 1 AuxInfo=1/0/N:22,20,21,16,17,13,18,19,11,14,10,12,15,8,7,9,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35SO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s8;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2017.inp" -scrdir="/scratch/" chk=000292056.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292056 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 2 3 7 10 15 22 9 9 8 23 12 26 14 11 13 14 24 15 18 16 25 17 19 17 27 28 20 29 21 30 21 31 32 33 34 35 1.4347 1.451 1.7445 1.7434 1.3799 1.4515 1.2197 1.2219 1.4124 1.0331 1.4456 1.0444 1.4743 1.3945 1.3997 1.4061 1.1031 1.4287 1.396 1.4005 1.1007 1.4071 1.3927 1.3938 1.0911 1.097 1.4038 1.0883 1.4024 1.0874 1.3925 1.0889 1.0896 1.0919 1.0983 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 15 1 1 8 7 7 12 5 5 6 1 1 11 10 10 14 8 8 15 10 10 16 9 9 11 4 4 12 13 13 17 14 14 16 12 12 20 15 15 21 18 18 21 19 19 20 4 4 4 33 33 34 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 7 10 7 10 10 22 8 23 23 12 26 26 6 14 14 11 13 13 14 24 24 15 18 18 16 25 25 11 17 17 12 19 19 17 27 27 16 28 28 20 29 29 21 30 30 21 31 31 20 32 32 33 34 35 34 35 35 121.0738 108.8029 109.2739 102.5195 107.2413 107.0289 116.9064 110.5433 119.3428 117.524 118.2141 108.8314 111.1192 124.6221 117.6742 117.698 121.0839 118.5992 120.3169 118.8861 121.7487 119.3609 116.1806 124.9698 118.5003 120.4506 119.8937 119.6556 119.6728 119.2215 121.0964 113.7086 125.0052 121.2275 120.01 119.9688 120.0206 119.1952 119.6395 121.165 120.1671 121.0117 118.8198 119.0611 120.7315 120.2053 120.6285 119.2446 120.1268 120.3951 119.3593 120.2453 110.5387 109.8334 101.5976 112.3913 111.2667 110.7022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 10 10 2 2 3 3 7 7 22 22 15 15 15 1 1 23 23 7 7 26 26 5 5 6 6 1 1 13 13 1 1 11 11 10 10 24 24 8 8 18 18 8 8 15 15 10 10 25 25 9 9 11 11 4 4 12 12 13 13 27 27 12 12 29 29 15 15 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 10 10 10 10 10 10 15 15 22 22 22 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 8 23 8 23 8 23 11 13 11 13 11 13 12 19 33 34 35 12 26 12 26 15 18 15 18 11 17 11 17 14 24 14 24 16 25 16 25 9 17 9 17 4 19 4 19 20 29 20 29 17 27 17 27 16 28 16 28 21 30 21 30 14 28 14 28 21 31 21 31 20 32 20 32 19 32 19 32 78.259 -140.7724 -152.386 -11.4173 -39.7082 101.2604 -52.2385 127.7965 174.837 -5.1281 65.4206 -114.5444 151.0613 -31.708 66.6184 -57.9625 -175.1983 111.0085 -121.0405 -30.7475 97.2035 173.07 -13.846 46.2065 -140.7095 174.0402 -7.0565 -6.7917 172.1117 -177.8782 1.3643 2.0863 -178.6713 179.5402 -0.4085 -0.4251 179.6262 176.4503 -2.432 -2.8106 178.3071 -10.8315 171.821 175.6152 -1.7322 -171.8972 7.6632 1.0397 -179.3998 -0.9545 179.3377 178.9943 -0.7135 -177.8046 2.0072 1.0827 -179.1055 -175.7959 3.6858 1.2387 -179.2796 0.6211 -179.1877 -179.6712 0.5199 0.1075 -179.9706 -179.4625 0.4594 -0.0531 179.7225 -179.5376 0.238 -0.6233 179.6031 179.4555 -0.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11834 LenP2D= 37769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00399 0.00519 0.00591 0.00861 0.01244 0.01543 0.01635 0.01670 0.01784 0.01820 0.02016 0.02040 0.02073 0.02091 0.02094 0.02097 0.02111 0.02122 0.02130 0.02135 0.02144 0.02175 0.02197 0.02443 0.02961 0.03418 0.04120 0.05675 0.06552 0.07867 0.10166 0.10589 0.10684 0.12083 0.12958 0.14896 0.15522 0.15953 0.15987 0.15996 0.16007 0.16020 0.16033 0.16091 0.16333 0.17401 0.18152 0.19519 0.20288 0.22019 0.22113 0.23173 0.23778 0.24041 0.24750 0.24973 0.25117 0.25932 0.27465 0.29512 0.30436 0.31210 0.33487 0.33608 0.33908 0.33922 0.34080 0.34615 0.34700 0.34871 0.34962 0.35044 0.35241 0.36074 0.38092 0.39040 0.40178 0.40671 0.41470 0.42241 0.43128 0.44336 0.44711 0.44741 0.45773 0.45967 0.46312 0.46625 0.47763 0.49311 0.49681 0.53650 0.58808 0.75550 0.88126 0.94504 1.69760 7.50155 RFO step: Lambda=-8.26073731D-07. 1 2 3 0.00210313 0.00000151 0.00000000 0.00000905 0.00000899 0.00000899 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.46926 3.10670 7.26330 3.59191 2.61262 2.79008 2.43643 2.44717 2.43957 2.01885 2.71699 3.07951 2.80131 2.64700 2.65605 2.66671 2.06431 2.70964 2.68268 2.67692 2.07250 2.67327 2.68112 2.66460 2.06820 2.06564 2.65817 2.07349 2.66478 2.06578 2.67729 2.06726 2.06980 2.08895 2.09010 2.07543 1.95279 1.07739 1.58743 1.94674 1.77808 2.48917 2.06797 1.28722 2.97523 1.96413 2.15595 1.95975 2.15916 2.15698 2.06437 2.06183 2.08486 2.05631 2.14184 2.04505 2.12398 2.11327 2.05309 2.13253 2.09486 2.07254 2.07473 2.13522 2.07046 2.07848 2.13410 2.02781 2.17606 2.07866 2.10183 2.09190 2.08941 2.07088 2.08497 2.12726 2.10222 2.08812 2.09112 2.09433 2.09965 2.08919 2.08369 2.09914 2.09995 2.11261 2.08043 2.09009 1.93087 1.93028 1.83683 1.92669 1.92036 1.91698 0.31269 2.62465 2.12869 -1.84253 -0.52019 1.79177 -0.83301 2.28888 -2.79844 0.32345 -0.12317 2.99872 -3.05065 0.13032 1.00655 -1.13374 3.08015 3.08383 -0.19171 0.07489 3.08253 -2.68276 0.53784 0.60794 -2.45465 -3.07814 0.08119 0.06489 -3.05897 3.12663 0.02991 0.00575 -3.09097 -3.13406 -0.03158 -0.01286 3.08962 -3.11502 0.00823 -0.01802 3.10524 0.11470 -3.06396 -3.10412 0.00041 3.06204 -0.01623 0.00130 -3.07697 0.00615 3.13849 -3.09491 0.03743 3.10865 -0.01994 -0.01453 3.14006 3.09803 -0.03823 -0.00312 -3.13937 0.00701 3.13527 -3.12534 0.00292 -0.00030 -3.11122 3.07787 -0.03305 0.00419 3.13455 3.14048 -0.01235 -0.00246 -3.13276 3.10844 -0.02185 0.00027 -0.00042 -0.00017 0.00011 -0.00010 0.00001 0.00000 0.00014 -0.00024 -0.00003 -0.00005 0.00020 -0.00006 0.00004 -0.00005 -0.00004 0.00001 0.00007 -0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00030 0.00020 0.00004 0.00002 -0.00009 0.00000 -0.00044 0.00009 0.00037 0.00011 -0.00022 0.00011 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 -0.00009 0.00004 -0.00004 0.00008 0.00008 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00008 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00021 -0.00048 -0.00052 0.00099 -0.00020 -0.00002 0.00002 0.00001 0.00008 -0.00001 0.00002 0.00082 0.00001 0.00003 -0.00005 -0.00006 -0.00007 0.00011 -0.00002 0.00009 -0.00005 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00038 0.00006 -0.00019 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-0.00004 -0.00020 -0.00043 -0.00024 -0.00026 -0.00007 0.00010 0.00007 0.00033 0.00029 0.00016 0.00019 -0.00004 0.00000 0.00051 -0.00034 0.00251 0.00008 -0.00010 0.00003 0.00002 0.00013 -0.00040 -0.00001 -0.00015 -0.00071 -0.00020 0.00010 -0.00008 -0.00005 0.00005 0.00007 0.00003 0.00006 -0.00001 0.00008 0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00062 -0.00005 -0.00008 -0.00010 -0.00020 -0.00003 -0.00024 0.00019 -0.00008 -0.00013 0.00035 -0.00016 0.00010 0.00002 -0.00012 -0.00012 0.00004 0.00007 -0.00008 -0.00007 0.00016 0.00010 -0.00012 0.00000 -0.00003 0.00008 -0.00004 0.00001 -0.00005 0.00004 0.00007 -0.00001 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00007 0.00000 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00006 -0.00005 -0.00005 0.00003 -0.00001 0.00001 0.00007 -0.00097 -0.00257 -0.00113 -0.00272 0.00017 -0.00142 0.00036 0.00002 0.00041 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0.00002 -0.00009 -0.00014 -0.00005 0.00018 -0.00009 -0.00054 0.00063 0.00016 -0.00027 0.00007 -0.00014 0.00042 -0.00028 0.00007 -0.00006 -0.00001 0.00005 0.00013 -0.00016 0.00002 0.00000 -0.00002 0.00005 0.00002 -0.00007 0.00003 -0.00009 0.00006 0.00009 0.00006 -0.00015 -0.00008 0.00000 0.00007 0.00006 -0.00012 0.00006 -0.00011 0.00007 -0.00007 0.00002 -0.00021 0.00031 -0.00129 -0.00295 -0.00060 -0.00226 0.00155 -0.00011 0.00336 0.00277 0.00304 0.00246 0.00087 0.00028 -0.00022 -0.00068 0.00131 0.00132 0.00096 -0.00069 0.00093 0.00009 0.00171 -0.00030 0.00040 -0.00205 -0.00135 -0.00017 -0.00015 -0.00025 -0.00024 -0.00048 -0.00049 0.00014 0.00013 0.00040 0.00044 -0.00022 -0.00017 -0.00013 -0.00014 -0.00015 -0.00017 0.00022 0.00066 -0.00048 -0.00004 -0.00044 -0.00038 0.00027 0.00033 0.00029 0.00021 0.00023 0.00015 0.00021 0.00003 0.00022 0.00004 0.00032 0.00014 -0.00016 -0.00034 -0.00029 -0.00011 -0.00021 -0.00003 -0.00030 -0.00008 -0.00037 -0.00015 0.00013 0.00001 0.00031 0.00019 0.00010 0.00022 -0.00012 0.00000 3.46997 3.10589 7.26528 3.59298 2.61231 2.79010 2.43648 2.44731 2.43924 2.01883 2.71686 3.07962 2.80112 2.64714 2.65592 2.66660 2.06429 2.70983 2.68269 2.67708 2.07244 2.67337 2.68111 2.66454 2.06822 2.06564 2.65824 2.07348 2.66483 2.06579 2.67724 2.06726 2.06981 2.08901 2.09006 2.07541 1.95317 1.07679 1.58714 1.94586 1.77799 2.48956 2.06807 1.28743 2.97450 1.96417 2.15591 1.95950 2.15965 2.15706 2.06439 2.06174 2.08472 2.05625 2.14202 2.04496 2.12343 2.11390 2.05325 2.13225 2.09493 2.07240 2.07515 2.13494 2.07053 2.07842 2.13409 2.02786 2.17619 2.07849 2.10185 2.09191 2.08939 2.07093 2.08499 2.12719 2.10225 2.08803 2.09117 2.09442 2.09972 2.08904 2.08360 2.09915 2.10002 2.11267 2.08031 2.09014 1.93075 1.93034 1.83676 1.92670 1.92014 1.91730 0.31140 2.62170 2.12810 -1.84479 -0.51864 1.79166 -0.82965 2.29166 -2.79540 0.32591 -0.12230 2.99900 -3.05088 0.12964 1.00786 -1.13242 3.08111 3.08314 -0.19078 0.07498 3.08425 -2.68306 0.53824 0.60589 -2.45600 -3.07831 0.08104 0.06463 -3.05920 3.12615 0.02943 0.00589 -3.09083 -3.13367 -0.03114 -0.01308 3.08945 -3.11515 0.00809 -0.01817 3.10508 0.11492 -3.06330 -3.10459 0.00037 3.06160 -0.01661 0.00157 -3.07664 0.00643 3.13869 -3.09468 0.03758 3.10886 -0.01992 -0.01431 3.14011 3.09835 -0.03809 -0.00328 -3.13971 0.00672 3.13517 -3.12555 0.00289 -0.00059 -3.11130 3.07750 -0.03320 0.00432 3.13456 3.14079 -0.01215 -0.00236 -3.13254 3.10833 -0.02185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000078 0.008843 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.972616e-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 R35 R36 1 1 1 1 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 2 3 7 10 15 22 9 9 8 23 12 26 14 11 13 14 24 15 18 16 25 17 19 17 27 28 20 29 21 30 21 31 32 33 34 35 1.8359 1.644 3.8436 1.9008 1.3825 1.4764 1.2893 1.295 1.291 1.0683 1.4378 1.6296 1.4824 1.4007 1.4055 1.4112 1.0924 1.4339 1.4196 1.4166 1.0967 1.4146 1.4188 1.41 1.0944 1.0931 1.4066 1.0972 1.4101 1.0932 1.4168 1.0939 1.0953 1.1054 1.106 1.0983 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 7 15 1 1 8 7 7 12 5 5 6 1 1 11 10 10 14 8 8 15 10 10 16 9 9 11 4 4 12 13 13 17 14 14 16 12 12 20 15 15 21 18 18 21 19 19 20 4 4 4 33 33 34 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 7 10 7 10 10 22 8 23 23 12 26 26 6 14 14 11 13 13 14 24 24 15 18 18 16 25 25 11 17 17 12 19 19 17 27 27 16 28 28 20 29 29 21 30 30 21 31 31 20 32 32 33 34 35 34 35 35 111.8863 61.7297 90.9532 111.5401 101.8763 142.6188 118.4858 73.7524 170.4678 112.5361 123.5269 112.2852 123.7106 123.5857 118.2798 118.1344 119.4536 117.8177 122.7185 117.1728 121.695 121.0812 117.6336 122.1847 120.0268 118.7478 118.8733 122.3391 118.6287 119.088 122.2751 116.1852 124.6791 119.0982 120.4261 119.8572 119.7145 118.6527 119.4599 121.883 120.4482 119.6404 119.8123 119.9962 120.3013 119.7019 119.3864 120.2721 120.3181 121.0439 119.1999 119.7531 110.6305 110.5967 105.2426 110.3909 110.0283 109.8351 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 3 3 10 10 2 2 3 3 7 7 22 22 15 15 15 1 1 23 23 7 7 26 26 5 5 6 6 1 1 13 13 1 1 11 11 10 10 24 24 8 8 18 18 8 8 15 15 10 10 25 25 9 9 11 11 4 4 12 12 13 13 27 27 12 12 29 29 15 15 30 30 18 18 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 10 10 10 10 10 10 15 15 22 22 22 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 8 23 8 23 8 23 11 13 11 13 11 13 12 19 33 34 35 12 26 12 26 15 18 15 18 11 17 11 17 14 24 14 24 16 25 16 25 9 17 9 17 4 19 4 19 20 29 20 29 17 27 17 27 16 28 16 28 21 30 21 30 14 28 14 28 21 31 21 31 20 32 20 32 19 32 19 17.9155 150.3813 121.965 -105.5693 -29.8049 102.6609 -47.7279 131.1434 -160.3389 18.5324 -7.0571 171.8142 -174.7896 7.467 57.671 -64.9586 176.4795 176.6905 -10.9842 4.2907 176.6161 -153.7107 30.816 34.8322 -140.641 -176.3645 4.652 3.7177 -175.2659 179.1427 1.714 0.3293 -177.0995 -179.5685 -1.8094 -0.7367 177.0224 -178.4777 0.4717 -1.0322 177.9173 6.572 -175.5517 -177.8528 0.0235 175.4422 -0.9298 0.0745 -176.2976 0.3522 179.822 -177.3252 2.1446 178.1125 -1.1427 -0.8323 179.9124 177.5039 -2.1904 -0.1786 -179.8729 0.4016 179.6379 -179.069 0.1673 -0.017 -178.2597 176.3488 -1.8939 0.2402 179.5965 179.9363 -0.7074 -0.1411 -179.4939 178.1008 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2211999999998 AuxInfo=1/0/N:22,20,21,16,17,13,18,19,11,14,10,12,15,8,7,9,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35SO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s8;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434683 0.000000 1.451020 2.512515 0.000000 5.070277 5.346390 6.269196 0.000000 6.297759 6.598898 7.291935 5.452459 0.000000 5.298809 5.370758 6.561806 3.646533 2.161954 0.000000 1.744510 2.591335 2.499242 4.027034 6.732662 5.442970 0.000000 2.601400 3.188472 3.688085 2.632598 5.855263 4.359844 1.412356 0.000000 5.224849 5.482448 6.322159 4.454167 1.219672 1.221881 5.602399 4.703670 0.000000 1.743421 2.597900 2.577709 4.865921 4.719587 4.132963 2.804320 2.949941 3.761286 0.000000 2.737588 3.147226 3.874955 4.070979 3.574167 2.745260 3.376024 2.905447 2.490609 1.394460 0.000000 3.621624 4.475465 4.473636 2.351680 5.554830 4.318005 2.452525 1.445569 4.549649 3.459674 3.285594 0.000000 2.708297 3.703913 2.850222 5.979993 4.939573 4.942113 3.814076 4.117418 4.254262 1.399696 2.423666 4.320299 0.000000 4.032720 4.493321 4.983239 4.628732 2.308962 2.311071 4.640783 4.042371 1.474265 2.411665 1.406132 4.011536 2.780710 0.000000 4.810905 5.445875 5.812440 1.379872 5.212983 3.836624 3.726654 2.439890 4.298431 4.420946 3.815014 1.428652 5.308631 4.238348 0.000000 4.020403 4.895847 4.246074 6.389267 4.127547 4.721263 4.983919 5.002014 3.760634 2.430505 2.813364 4.921608 1.400473 2.415793 5.645129 0.000000 4.549775 5.225136 5.143780 5.803104 2.735354 3.571947 5.328899 4.976043 2.485740 2.807022 2.449695 4.790883 2.420046 1.407121 5.173080 1.393812 0.000000 3.943677 5.108194 4.383471 3.634878 5.932450 5.154627 2.929267 2.520228 5.088900 3.649928 3.820674 1.395964 4.076600 4.340023 2.427554 4.602607 4.721503 0.000000 5.929663 6.692542 6.801211 2.459382 5.257627 4.307102 4.906646 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74091 1.22757 0.97501 1.00620 1.15382 0.39540 1.79839 1.80007 1.80108 0.20903 0.20808 0.20692 0.72590 0.75515 0.76573 0.44183 0.43655 0.20171 1.13255 0.85901 0.96136 1.01816 1.17385 1.23952 0.99610 0.40896 0.43681 0.27631 1.13251 0.85908 0.95464 1.01803 1.18099 1.19210 1.04606 0.42739 0.43711 0.34012 1.13225 0.85946 0.93766 0.89646 1.30890 1.14478 1.00416 0.46142 0.36176 0.19524 1.13261 0.85892 0.98325 0.90908 1.18122 0.94154 1.22441 0.38037 0.17296 0.38849 1.13258 0.85894 0.97791 0.92131 1.02453 1.30627 1.02376 0.28839 0.38948 0.26908 1.15936 0.83093 0.82801 0.82505 0.86915 1.07430 1.09622 0.14515 0.39955 0.31220 1.15937 0.83084 0.83452 0.81355 1.00168 1.00909 1.01347 0.24752 0.25196 0.20999 1.15949 0.83051 0.90009 0.56613 0.99414 0.99395 0.99770 0.22353 0.09646 0.20478 1.17422 0.81385 0.74854 0.55017 0.88526 0.86931 0.92130 0.17592 -0.06860 0.05638 1.17437 0.81389 0.75778 0.55613 0.79908 0.91144 0.90394 0.15021 -0.02229 0.20367 1.17435 0.81394 0.76210 0.34773 0.83866 0.83830 0.91206 0.03258 0.10612 -0.06658 1.17440 0.81398 0.75733 0.57422 0.79554 0.94574 0.86680 0.18473 0.01594 0.13626 1.17435 0.81393 0.76761 0.35503 0.84528 0.88922 0.85691 0.11316 -0.16959 -0.01814 1.17437 0.81392 0.77216 0.29516 0.89545 0.89607 0.77311 0.06119 0.08570 -0.01105 1.17437 0.81411 0.75638 0.52669 0.82119 0.91642 0.88818 0.18607 -0.06890 0.14551 1.17439 0.81400 0.75865 0.57316 0.78785 0.97531 0.85162 0.15961 0.15929 0.11477 1.17430 0.81409 0.74809 0.50945 0.87453 0.86800 0.90540 0.21114 0.20011 0.02523 1.17429 0.81410 0.74815 0.51661 0.85710 0.87425 0.92292 0.20939 0.18239 0.04543 1.17436 0.81414 0.75240 0.51961 0.84534 0.84509 0.93846 0.11272 0.10098 0.15125 1.17436 0.81413 0.75237 0.52824 0.85031 0.86334 0.91263 0.14843 0.17003 0.02873 1.17433 0.81425 0.75016 0.70161 0.96050 0.83041 0.85829 0.16429 0.13490 0.15412 0.48087 0.18265 0.49589 0.17443 0.50353 0.19654 0.48307 0.17344 0.51379 0.23302 0.50517 0.20547 0.51780 0.25262 0.51664 0.24244 0.51835 0.24918 0.51798 0.24957 0.52010 0.26717 0.51049 0.21691 0.51406 0.24698 2.7443 3.0281 3.3308 5.2721 -131.5111 -153.0687 -130.9017 -12.9703 -10.0027 3.2342 6.9827 -14.5749 7.5921 -12.9703 -10.0027 3.2342 95.1603 86.0327 18.7538 75.0313 105.7462 2.1046 37.8002 36.9330 34.1631 -4.6029 -3528.6430 -3191.5614 -1485.6959 -259.4530 -57.1895 -410.9478 242.3082 14.6463 190.1622 -1170.7103 -800.1082 -797.3162 91.3671 6.5622 -115.5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2211999999998 AuxInfo=1/0/N:22,20,21,18,19,12,15,7,8,4;16,17,13,11,14,10,9,5,6,2,3,1/E:;(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:35S3OO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.835853 0.000000 1.643995 2.884995 0.000000 4.592746 3.174496 5.984560 0.000000 6.498365 6.332239 7.498816 6.413002 0.000000 5.416772 4.881900 6.737862 4.244554 2.277397 0.000000 3.843571 3.385156 4.702733 3.917185 9.106269 7.255265 0.000000 3.696357 2.676536 4.751463 2.714850 8.234558 6.301320 1.290964 0.000000 5.347461 5.108453 6.468371 5.207332 1.289305 1.294989 7.818991 6.949899 0.000000 1.900759 2.664459 2.757134 4.931234 4.780432 4.169746 5.476893 5.031220 3.756496 0.000000 2.862395 2.951249 4.042768 4.243714 3.646900 2.771923 5.756285 5.079713 2.488662 1.400734 0.000000 4.990334 3.672284 6.073824 2.391023 8.639341 6.545666 2.405023 1.437770 7.386627 6.088994 5.885692 0.000000 2.842850 3.822427 2.953328 6.288069 5.030048 5.028274 6.649368 6.296283 4.287902 1.405521 2.462890 7.397808 0.000000 4.165325 4.247364 5.124876 5.227118 2.381343 2.384299 7.152112 6.419286 1.482387 2.399757 1.411164 7.109954 2.805836 0.000000 5.352552 3.848136 6.596476 1.382539 7.767085 5.599278 3.626619 2.456745 6.573476 6.023935 5.508940 1.433882 7.366200 6.555315 0.000000 4.169882 4.902378 4.348206 6.980811 4.193540 4.811289 7.891248 7.419577 3.783832 2.428442 2.844691 8.400553 1.416567 2.429474 8.170325 0.000000 4.707138 5.088534 5.275304 6.539031 2.784446 3.657700 8.120922 7.484803 2.497523 2.806704 2.474782 8.287215 2.453160 1.414635 7.828018 1.410047 0.000000 6.165054 4.900779 7.073311 3.699172 10.029649 7.918938 2.971739 2.501368 8.786555 7.410624 7.284270 1.419612 8.679857 8.515765 2.471543 9.732577 9.671756 0.000000 6.744149 5.164204 7.950041 2.481231 8.509516 6.328934 4.836922 3.754484 7.406377 7.311048 6.682614 2.459194 8.633299 7.591804 1.418786 9.344224 8.890413 2.834251 0.000000 7.396472 5.982458 8.341473 4.229355 10.604366 8.441024 4.364530 3.780613 9.415490 8.479757 8.197540 2.453125 9.767519 9.326354 2.850109 10.725869 10.538922 1.406643 2.460943 0.000000 7.634715 6.081760 8.717881 3.745524 9.908627 7.731335 5.121375 4.256269 8.792500 8.426201 7.926741 2.821263 9.737053 8.908571 2.449878 10.542151 10.179447 2.437550 1.410140 1.416760 0.000000 5.504310 4.107563 6.900873 1.476449 5.626666 3.444479 5.387294 4.181523 4.563357 5.354396 4.352484 3.749787 6.625293 4.972336 2.457322 7.035371 6.325901 4.927393 2.901369 5.158110 4.310558 0.000000 4.900344 4.400540 5.724782 4.415825 9.979934 8.032687 1.068329 1.965984 8.691153 6.519875 6.731066 2.504840 7.708110 8.113326 3.845076 8.940990 9.130950 2.586063 4.846913 3.923900 4.869224 5.880609 0.000000 2.998666 2.653041 4.433351 3.227189 3.989822 2.451632 5.125370 4.339192 2.710215 2.182481 1.092384 5.004344 3.454624 2.185481 4.531494 3.936512 3.463812 6.421001 5.690272 7.275401 6.953902 3.372878 6.028589 0.000000 2.912959 4.136089 2.427330 6.928844 6.110632 6.090169 6.719683 6.531753 5.382726 2.160311 3.437983 7.736779 1.096718 3.901179 7.886861 2.207160 3.459994 8.931808 9.194237 10.094514 10.202054 7.424057 7.776472 4.336265 0.000000 2.379198 1.047133 3.492016 2.698962 7.008069 5.313729 2.432646 1.629606 5.742316 3.530772 3.690694 2.706201 4.759001 5.031114 3.109332 5.864785 5.990849 3.924225 4.478237 5.071722 5.285272 3.920010 3.404844 3.142398 5.036363 0.000000 5.021724 5.848129 4.916236 8.052002 4.854810 5.781211 8.818050 8.400803 4.665738 3.422683 3.939109 9.415662 2.179022 3.424279 9.221100 1.094447 2.171619 10.723812 10.391559 11.734156 11.574322 8.095563 9.876280 5.030813 2.548434 6.830831 0.000000 5.799989 6.114051 6.329925 7.341224 2.442960 3.979150 9.168056 8.487756 2.694993 3.899409 3.452788 9.217093 3.454978 2.171878 8.655969 2.193463 1.093092 10.607593 9.634995 11.409193 10.959971 6.952708 10.166088 4.350437 4.384463 7.009924 2.529998 0.000000 6.266959 5.204674 6.996507 4.571284 10.754803 8.703281 2.746433 2.740806 9.489290 7.720066 7.777376 2.181726 8.925833 9.078204 3.463346 10.078325 10.158593 1.097241 3.930236 2.171922 3.432848 5.890554 2.145261 6.992768 9.050236 4.215661 11.028269 11.142479 0.000000 7.272771 5.671239 8.534452 2.764013 8.132050 5.985807 5.779797 4.637544 7.126910 7.579751 6.779628 3.455712 8.879066 7.514890 2.184726 9.439409 8.835888 3.927295 1.093163 3.446083 2.170506 2.586611 5.859400 5.785725 9.539163 5.127245 10.486257 9.481016 5.023200 0.000000 8.308250 6.935796 9.157145 5.323058 11.692486 9.532255 5.069833 4.669889 10.505573 9.479614 9.254081 3.445411 10.744725 10.399074 3.943751 11.739132 11.593778 2.174120 3.449845 1.093947 2.183728 6.228082 4.478049 8.347641 11.017304 6.014979 12.732066 12.473592 2.503820 4.345047 0.000000 8.689746 7.096821 9.768873 4.640295 10.561735 8.402252 6.202097 5.351067 9.506755 9.403053 8.833315 3.916529 10.705242 9.735756 3.437467 11.450119 11.018571 3.429678 2.166832 2.178770 1.095291 4.960109 5.898452 7.852908 11.201752 6.340530 12.480487 11.746749 4.337366 2.486170 2.512631 0.000000 5.985429 4.400560 7.224490 2.133535 5.905012 3.922335 5.904115 4.630773 4.936567 5.789555 4.844042 4.070754 6.967122 5.357638 2.753102 7.322383 6.618889 5.111154 2.887290 5.181175 4.226993 1.105423 6.394720 3.994915 7.741738 4.296771 8.335896 7.191193 6.096997 2.419301 6.201933 4.756243 0.000000 6.370265 5.077530 7.839771 2.133576 6.085326 3.871945 5.902550 4.769109 5.112473 6.239961 5.168500 4.154510 7.531106 5.710744 2.803348 7.897028 7.100054 5.191605 2.890801 5.235157 4.245076 1.106032 6.248662 4.149499 8.358026 4.777820 8.965282 7.662589 6.207941 2.356328 6.264089 4.753559 1.815834 0.000000 5.087796 3.916472 6.512863 2.058816 4.560805 2.361613 5.694677 4.559498 3.475110 4.617518 3.466576 4.445670 5.834704 3.945777 3.323917 6.118783 5.318455 5.741010 3.968723 6.129734 5.371807 1.098268 6.323357 2.540675 6.717746 3.963213 7.177663 5.911513 6.625269 3.680257 7.214403 6.053825 1.805474 1.803841 0.000000 0.3792419 0.1383353 0.1039805 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= 246 247 248 248 248 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10838 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 244 244 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1439.12736107212 -1439.28749558786 -0.160134515747 -1439.49654292744 -0.209047339574 -1436.70015486534 2.796388062100 -1439.63608021438 -2.935925349038 -1438.33497328129 1.301106933086 -1439.79689707751 -1.461923796216 -1439.83055251235 -0.033655434840 -1439.84832080564 -0.017768293291 -1439.86097406204 -0.012653256399 -1439.86270468463 -0.001730622595 -1439.86279555284 -0.000090868212 -1439.86280186179 -0.000006308953 -1439.86280458098 -0.000002719181 -1439.86300640529 -0.000201824310 -1439.86300802157 -0.000001616286 -1439.86300718508 0.000000836491 -1439.86300816836 -0.000000983275 -1439.86300827854 -0.000000110190 -1439.86300828469 -0.000000006143 -1439.86300828523 -0.000000000539 -1439.86300828528 -0.000000000051 -1439.86300828536 -0.000000000084 -1439.86300829 23 1.436411928973e+03 -7.530631389411e+03 2.579071604084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07968898e+00 1.19136028e+00 1.31042295e+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 31 32 33 34 35 16 8 8 8 8 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 0.090731073 0.057983084 0.045207415 -0.050229097 -0.042956495 -0.186429169 -0.087879770 -0.077426608 0.142001902 -0.005019078 -0.007526434 -0.004876063 -0.013679466 0.092924781 0.015480303 0.055691274 -0.040641504 -0.065075850 0.037296372 0.006306565 -0.000895509 0.033651119 -0.024117174 -0.003741037 -0.034557365 -0.042064629 0.038760630 0.002131544 0.055300933 0.007659682 0.010569576 0.003788037 -0.021110051 -0.004708383 0.006362844 -0.010028401 -0.009008288 -0.011078600 0.014569507 -0.009362871 -0.011989884 0.012138697 -0.006598365 -0.011642039 0.004526944 -0.004391394 0.000723880 0.004609426 0.003733439 0.015672194 -0.004021436 -0.006423847 -0.005774862 0.003725321 0.003859069 0.003460735 -0.001126133 -0.001637869 -0.001236799 0.010824748 0.006735651 0.009436655 0.005016942 -0.002578663 -0.006861448 -0.010265018 -0.009146305 -0.000418011 0.000856996 -0.003702300 0.002059167 0.005500842 0.002551858 0.000251663 -0.003047764 -0.008388306 0.012726617 0.000831071 -0.001046539 0.000251784 0.001415295 0.000764055 -0.002049452 -0.000942179 -0.004933277 -0.002209765 0.001640810 0.002813295 0.002573429 -0.001976739 -0.000545002 0.000339939 0.004075008 0.001631829 0.002565057 0.002213006 0.008134886 0.004679271 -0.001627260 0.000123452 0.004180544 -0.000859931 0.003417693 0.006406525 -0.005032006 0.186429169 0.033637945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1440.01303820688 -1440.01339895107 -0.000360744196 -1440.01327069679 0.000128254280 -1440.01340076638 -0.000130069590 -1440.01340785542 -0.000007089035 -1440.01341898364 -0.000011128218 -1440.01341619813 0.000002785512 -1440.01341602007 0.000000178059 -1440.01342123174 -0.000005211672 -1440.01342224344 -0.000001011705 -1440.01342228989 -0.000000046443 -1440.01342229138 -0.000000001497 -1440.01342229205 -0.000000000666 -1440.01342229204 0.000000000007 -1440.01342229208 -0.000000000039 -1440.01342229 15 1.434249221188e+03 -7.067715310866e+03 2.350494780534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74126 1.22700 0.98211 1.00262 1.16356 0.78487 1.79239 1.79338 1.80146 0.21086 0.21020 0.20955 0.62595 0.64644 0.74425 0.35462 0.31803 0.61831 1.13260 0.85919 0.95678 0.97537 0.95818 1.27977 1.10858 0.28921 0.58002 0.48802 1.13286 0.85895 0.97899 1.01851 1.01332 1.00146 1.24211 0.40995 0.39966 0.52158 1.13233 0.85935 0.94655 0.90140 1.15811 1.06921 1.20226 0.35440 0.24199 0.37712 1.13277 0.85882 0.99203 0.93122 1.24978 1.04267 0.99236 0.39066 0.29093 0.31789 1.13273 0.85886 0.98615 0.93672 0.89191 1.31023 1.09150 0.19896 0.44489 0.37614 1.16022 0.82994 0.93016 0.86771 1.12802 0.80709 0.84669 0.29455 0.22257 0.10765 1.15990 0.83012 0.89420 0.81430 1.05369 0.85493 0.95531 0.31665 0.21899 0.14805 1.15967 0.83046 0.89526 0.65093 0.96013 0.98809 0.95688 0.10861 0.17870 0.24860 1.17447 0.81389 0.74877 0.61586 0.90702 0.85908 0.79855 0.02513 0.02232 0.17066 1.17437 0.81396 0.75770 0.55014 0.95608 0.86722 0.79339 0.19341 0.02889 0.16738 1.17432 0.81399 0.76109 0.36812 0.82978 0.90019 0.86961 -0.02380 -0.01537 0.14713 1.17443 0.81403 0.75994 0.56238 0.89937 0.92147 0.77765 0.04548 0.14459 0.13537 1.17440 0.81399 0.77004 0.34758 0.89146 0.80842 0.87298 -0.14858 -0.02548 0.09682 1.17446 0.81393 0.78004 0.30679 0.85817 0.84386 0.82611 0.03286 -0.00817 0.11612 1.17441 0.81414 0.75745 0.52907 0.92588 0.87392 0.80461 0.15198 -0.02270 0.16606 1.17440 0.81407 0.75804 0.56057 0.88433 0.91597 0.80895 0.09249 0.15023 0.19901 1.17438 0.81409 0.75417 0.53381 0.90776 0.90201 0.80263 0.04981 0.14113 0.22612 1.17432 0.81415 0.74960 0.52581 0.88973 0.90724 0.84116 0.01189 0.16473 0.23455 1.17438 0.81418 0.75338 0.53194 0.91601 0.88750 0.81152 0.07508 0.11319 0.16315 1.17445 0.81410 0.75935 0.54631 0.93615 0.86167 0.79373 0.12847 0.04484 0.15810 1.17435 0.81424 0.74746 0.72138 0.99977 0.77998 0.85525 0.23938 0.10031 0.13003 0.50045 0.27983 0.50227 0.19236 0.50266 0.19702 0.43834 0.12123 0.51296 0.23995 0.50656 0.20630 0.51161 0.24923 0.51348 0.22884 0.51380 0.24420 0.51423 0.24752 0.51071 0.25784 0.51131 0.26289 0.50861 0.19037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O 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 0.773146 -0.627725 -0.577390 -0.242708 -0.199135 -0.228113 -0.194589 -0.246139 0.022662 -0.135731 -0.302532 0.174931 -0.234700 0.398375 0.255821 -0.174806 -0.358059 -0.305899 -0.313183 -0.240325 -0.217172 -0.562158 0.219720 0.305366 0.300317 0.440435 0.247084 0.287144 0.239155 0.257679 0.242000 0.238247 0.231456 0.225800 0.301027 0.00000 2.50429049e+00 2.04155242e-01 4.81864456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3653 0.5189 1.2248 6.5028 -95.1652 -155.6999 -132.5851 -18.0788 8.5374 -0.6475 32.6515 -27.8831 -4.7684 -18.0788 8.5374 -0.6475 142.7707 -73.1132 -60.8256 138.7323 9.8813 -54.9134 45.1344 -19.6349 25.7658 -46.3013 -6780.8314 -3901.9779 -1255.5951 641.8938 -455.1821 969.4342 1008.4472 -666.0159 848.6698 -1928.7373 -1544.2394 -813.8354 169.7511 -159.1742 287.7170 0 -1440.0134223 6.113E-9 9.942E-5 24.2756082,-20.7304317,-3.5451766,-13.4411265,6.3473488,-0.4813799 C01 [X(C13H13N3O5S1)] 2.5042905 0.2041552 0.4818645 @ -0.000287721 -0.000295404 0.000032108 0.000313988 -0.000034626 -0.000015261 0.000248005 0.000326465 0.000076976 0.000072170 -0.000077500 -0.000014085 0.000001646 0.000003093 -0.000006597 0.000136597 -0.000010282 0.000035130 -0.000055353 -0.000340576 -0.000183470 0.000038015 -0.000182460 0.000139751 -0.000190858 -0.000036976 -0.000021292 -0.000158192 0.000053585 -0.000051605 0.000033142 0.000090949 -0.000058214 -0.000051258 -0.000009543 0.000075529 0.000082082 -0.000060771 0.000027043 0.000085926 0.000005517 0.000036447 -0.000067239 0.000154828 -0.000019771 0.000003566 0.000064292 -0.000023662 -0.000043592 -0.000037793 -0.000030538 -0.000012670 -0.000013797 -0.000004325 -0.000022361 -0.000013702 0.000006152 0.000026665 0.000019618 -0.000010054 -0.000003225 -0.000024752 0.000016306 0.000003431 0.000046046 0.000023447 0.000099724 0.000365606 -0.000015727 -0.000000270 -0.000025991 0.000027475 -0.000015724 0.000012678 0.000000483 -0.000227448 0.000040662 -0.000022425 -0.000003279 -0.000000898 0.000000258 -0.000004249 -0.000002038 -0.000000103 -0.000008120 0.000006884 -0.000002223 0.000010889 -0.000003254 -0.000005503 -0.000003114 0.000001409 0.000005762 -0.000002234 0.000009625 -0.000004871 -0.000006715 -0.000008525 -0.000011777 0.000007783 -0.000011811 -0.000001499 -0.000000007 -0.000010560 0.000000133 310.2211999999998 AuxInfo=1/0/N:22,20,21,18,19,12,15,7,8,4;16,17,13,11,14,10,9,5,6,2,3,1/E:;(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:35S3OO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292056 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2211999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,15,7,8,4;16,17,13,11,14,10,9,5,6,2,3,1/E:;(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:35S3OO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4548.inp" -scrdir="/scratch/" chk=000292056-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 000292056 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000106 0.063085 0.019719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.9579310757 254 592 254 84 84 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2211999999998 AuxInfo=1/0/N:22,20,21,18,19,12,15,7,8,4;16,17,13,11,14,10,9,5,6,2,3,1/E:;(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:35S3OO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.835853 0.000000 1.643995 2.884995 0.000000 4.592745 3.174496 5.984560 0.000000 6.498365 6.332240 7.498815 6.413003 0.000000 5.416771 4.881900 6.737862 4.244554 2.277398 0.000000 3.843571 3.385156 4.702732 3.917185 9.106268 7.255264 0.000000 3.696357 2.676536 4.751462 2.714850 8.234558 6.301320 1.290964 0.000000 5.347461 5.108453 6.468371 5.207332 1.289306 1.294989 7.818990 6.949899 0.000000 1.900759 2.664460 2.757134 4.931234 4.780431 4.169746 5.476892 5.031220 3.756496 0.000000 2.862395 2.951249 4.042768 4.243714 3.646899 2.771923 5.756284 5.079713 2.488662 1.400734 0.000000 4.990334 3.672284 6.073824 2.391023 8.639341 6.545666 2.405024 1.437771 7.386626 6.088994 5.885692 0.000000 2.842850 3.822428 2.953328 6.288070 5.030047 5.028274 6.649368 6.296283 4.287901 1.405522 2.462890 7.397809 0.000000 4.165325 4.247364 5.124876 5.227118 2.381343 2.384299 7.152112 6.419286 1.482387 2.399757 1.411164 7.109954 2.805836 0.000000 5.352552 3.848136 6.596476 1.382539 7.767085 5.599278 3.626619 2.456746 6.573475 6.023935 5.508940 1.433882 7.366201 6.555315 0.000000 4.169882 4.902378 4.348206 6.980811 4.193540 4.811289 7.891248 7.419577 3.783831 2.428442 2.844691 8.400553 1.416567 2.429473 8.170325 0.000000 4.707138 5.088534 5.275304 6.539031 2.784445 3.657699 8.120922 7.484803 2.497523 2.806704 2.474782 8.287215 2.453160 1.414635 7.828017 1.410047 0.000000 6.165053 4.900779 7.073311 3.699172 10.029649 7.918938 2.971739 2.501368 8.786555 7.410624 7.284270 1.419612 8.679858 8.515765 2.471543 9.732577 9.671755 0.000000 6.744148 5.164203 7.950040 2.481230 8.509517 6.328934 4.836921 3.754483 7.406377 7.311048 6.682613 2.459193 8.633299 7.591804 1.418786 9.344223 8.890412 2.834251 0.000000 7.396472 5.982458 8.341472 4.229355 10.604367 8.441024 4.364531 3.780614 9.415490 8.479757 8.197541 2.453125 9.767520 9.326354 2.850109 10.725869 10.538921 1.406643 2.460943 0.000000 7.634714 6.081760 8.717880 3.745524 9.908627 7.731335 5.121374 4.256269 8.792500 8.426201 7.926741 2.821262 9.737053 8.908570 2.449878 10.542151 10.179447 2.437549 1.410140 1.416760 0.000000 5.504310 4.107563 6.900872 1.476449 5.626666 3.444479 5.387294 4.181523 4.563356 5.354396 4.352484 3.749787 6.625293 4.972336 2.457321 7.035371 6.325901 4.927393 2.901369 5.158110 4.310558 0.000000 4.900344 4.400540 5.724782 4.415825 9.979934 8.032687 1.068329 1.965984 8.691152 6.519875 6.731066 2.504840 7.708111 8.113326 3.845077 8.940990 9.130950 2.586063 4.846912 3.923900 4.869224 5.880609 0.000000 2.998665 2.653041 4.433350 3.227190 3.989822 2.451632 5.125370 4.339192 2.710214 2.182480 1.092384 5.004344 3.454624 2.185481 4.531494 3.936512 3.463811 6.421001 5.690272 7.275401 6.953902 3.372878 6.028589 0.000000 2.912959 4.136089 2.427330 6.928844 6.110632 6.090169 6.719683 6.531753 5.382726 2.160312 3.437984 7.736779 1.096718 3.901180 7.886861 2.207160 3.459994 8.931808 9.194237 10.094514 10.202054 7.424058 7.776472 4.336265 0.000000 2.379198 1.047133 3.492016 2.698962 7.008068 5.313728 2.432646 1.629606 5.742315 3.530772 3.690694 2.706201 4.759001 5.031114 3.109331 5.864786 5.990849 3.924225 4.478236 5.071722 5.285271 3.920010 3.404844 3.142398 5.036364 0.000000 5.021724 5.848130 4.916237 8.052003 4.854810 5.781211 8.818050 8.400803 4.665738 3.422683 3.939110 9.415663 2.179022 3.424279 9.221101 1.094447 2.171620 10.723813 10.391559 11.734157 11.574323 8.095563 9.876280 5.030813 2.548434 6.830832 0.000000 5.799989 6.114052 6.329925 7.341224 2.442959 3.979150 9.168056 8.487756 2.694993 3.899409 3.452788 9.217093 3.454978 2.171878 8.655969 2.193463 1.093092 10.607593 9.634995 11.409193 10.959970 6.952708 10.166088 4.350437 4.384464 7.009924 2.529998 0.000000 6.266959 5.204674 6.996507 4.571284 10.754803 8.703281 2.746434 2.740806 9.489290 7.720067 7.777376 2.181726 8.925834 9.078205 3.463347 10.078326 10.158593 1.097241 3.930235 2.171922 3.432847 5.890554 2.145261 6.992768 9.050236 4.215662 11.028270 11.142480 0.000000 7.272771 5.671239 8.534451 2.764013 8.132050 5.985807 5.779797 4.637544 7.126910 7.579751 6.779627 3.455712 8.879066 7.514890 2.184726 9.439408 8.835887 3.927295 1.093163 3.446084 2.170506 2.586611 5.859400 5.785725 9.539163 5.127244 10.486258 9.481015 5.023200 0.000000 8.308250 6.935796 9.157144 5.323058 11.692486 9.532255 5.069834 4.669889 10.505573 9.479614 9.254081 3.445410 10.744726 10.399074 3.943751 11.739132 11.593778 2.174120 3.449845 1.093947 2.183727 6.228081 4.478049 8.347641 11.017304 6.014978 12.732067 12.473592 2.503820 4.345047 0.000000 8.689746 7.096821 9.768872 4.640295 10.561735 8.402252 6.202098 5.351067 9.506755 9.403053 8.833315 3.916529 10.705243 9.735756 3.437467 11.450119 11.018571 3.429679 2.166833 2.178771 1.095292 4.960109 5.898453 7.852908 11.201752 6.340530 12.480487 11.746749 4.337366 2.486171 2.512632 0.000000 5.985429 4.400560 7.224490 2.133535 5.905013 3.922335 5.904116 4.630773 4.936567 5.789555 4.844042 4.070754 6.967123 5.357638 2.753102 7.322383 6.618889 5.111154 2.887290 5.181175 4.226993 1.105422 6.394720 3.994915 7.741738 4.296771 8.335896 7.191193 6.096998 2.419301 6.201933 4.756243 0.000000 6.370265 5.077531 7.839771 2.133577 6.085326 3.871946 5.902550 4.769109 5.112473 6.239961 5.168501 4.154510 7.531107 5.710744 2.803347 7.897028 7.100054 5.191605 2.890801 5.235158 4.245076 1.106033 6.248662 4.149500 8.358027 4.777820 8.965282 7.662589 6.207941 2.356328 6.264088 4.753559 1.815835 0.000000 5.087796 3.916472 6.512862 2.058816 4.560805 2.361614 5.694677 4.559498 3.475109 4.617518 3.466576 4.445669 5.834704 3.945777 3.323917 6.118783 5.318455 5.741010 3.968723 6.129734 5.371806 1.098267 6.323357 2.540675 6.717746 3.963213 7.177663 5.911513 6.625269 3.680257 7.214403 6.053825 1.805474 1.803842 0.000000 C13H13N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2211999999998 AuxInfo=1/0/N:22,20,21,18,19,12,15,7,8,4;16,17,13,11,14,10,9,5,6,2,3,1/E:;(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,11.1,12.3/rA:35S3OO1OO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s5s6;s1;s10;s8;s10;s9s11;s4s12;s13;s14s16;s12;s15;s18;s19s20;s4;s7;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792419 0.1383353 0.1039805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10838 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 242 242 242 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1439.30753500104 -1439.24367257959 0.063862421452 -1431.29318256985 7.950490009747 -1439.32610533437 -8.032922764527 -1438.36781269836 0.958292636012 -1439.97168524998 -1.603872551622 -1439.94888221959 0.022803030393 -1439.99479432108 -0.045912101494 -1440.00962744059 -0.014833119502 -1440.01193974926 -0.002312308674 -1440.01320234151 -0.001262592248 -1440.01327460218 -0.000072260673 -1440.01329564635 -0.000021044173 -1440.01338904129 -0.000093394934 -1440.01321423130 0.000174809988 -1440.01339404433 -0.000179813035 -1440.01340381022 -0.000009765883 -1440.01340447500 -0.000000664783 -1440.01340472869 -0.000000253687 -1440.01340507658 -0.000000347894 -1440.01340509218 -0.000000015605 -1440.01340509372 -0.000000001535 -1440.01340509420 -0.000000000482 -1440.01340509419 0.000000000010 -1440.01340509 24 1.434249025876e+03 -7.067714750232e+03 2.350494388186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.03D+03 1.36D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.17D+02 1.11D+01. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.59D+00 2.84D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.70D-03 7.98D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 8.82D-07 6.87D-05. 19 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 6.16D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.52D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 535 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.152 0.541 267.891 3.110 -9.120 99.299 578.545 33.229 665.541 11.257 -33.328 185.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3702.200S 2018-04-10T13:49:39.000+02:00 -88.21285 -18.82384 -18.80942 -18.80845 -18.74991 -18.74060 -14.21968 -14.09529 -14.07295 -10.00756 -9.98415 -9.97497 -9.96301 -9.95361 -9.95120 -9.94740 -9.94688 -9.94510 -9.94158 -9.94053 -9.94003 -9.93928 -7.80695 -5.82777 -5.82610 -5.81958 -1.11772 -1.00373 -0.97950 -0.96189 -0.91725 -0.86004 -0.82518 -0.81585 -0.75022 -0.74310 -0.71919 -0.71684 -0.66743 -0.65250 -0.64843 -0.63478 -0.57496 -0.57383 -0.57109 -0.53509 -0.52866 -0.50482 -0.49331 -0.47639 -0.46764 -0.46507 -0.46048 -0.44552 -0.43974 -0.43375 -0.42973 -0.42708 -0.41844 -0.40836 -0.39964 -0.39470 -0.37315 -0.36380 -0.36231 -0.35680 -0.35248 -0.34668 -0.34311 -0.33130 -0.31300 -0.30641 -0.28927 -0.27818 -0.26671 -0.26441 -0.26286 -0.26184 -0.24718 -0.23166 -0.23102 -0.22428 -0.22076 -0.19488 -0.14620 -0.14112 -0.08694 -0.06531 -0.05831 -0.05447 -0.04302 -0.01099 -0.00080 0.01863 0.04716 0.05532 0.06790 0.07370 0.07524 0.08280 0.10165 0.11101 0.12193 0.12352 0.12901 0.13214 0.14135 0.14490 0.14803 0.15597 0.16398 0.18059 0.18708 0.19922 0.20730 0.21302 0.21734 0.21840 0.22562 0.22968 0.23728 0.24838 0.25426 0.25900 0.27126 0.28098 0.28683 0.29047 0.30112 0.30721 0.31530 0.31769 0.32016 0.32461 0.33350 0.33861 0.34461 0.35095 0.35962 0.36390 0.36739 0.37306 0.37960 0.38295 0.38330 0.38822 0.38914 0.39173 0.39845 0.40240 0.41281 0.42631 0.43206 0.44738 0.45418 0.46095 0.47529 0.48842 0.49484 0.50560 0.50917 0.51231 0.51696 0.53533 0.53816 0.55449 0.56973 0.57956 0.58272 0.59098 0.59583 0.60332 0.61324 0.62249 0.63356 0.65927 0.66965 0.67246 0.67985 0.68530 0.69229 0.70870 0.72192 0.73618 0.75269 0.77298 0.78369 0.80036 0.81605 0.83008 0.84511 0.87254 0.88215 0.88805 0.90483 0.91468 0.92066 0.93293 0.94159 0.95608 0.96215 0.97088 0.98037 1.00937 1.02952 1.04732 1.05555 1.07603 1.09039 1.10207 1.13569 1.14238 1.17906 1.18897 1.24337 1.25326 1.28380 1.30094 1.36262 1.38646 1.40960 1.42327 1.44103 1.47856 1.55191 1.63677 1.74529 1.76761 5.03628 5.09902 5.12711 7.37337 22.22566 22.24166 22.50359 22.51685 22.52224 22.53236 22.54017 22.61549 22.62198 22.63419 22.66172 22.73502 22.75177 31.33067 31.33469 31.48330 41.43226 41.44509 41.51615 41.53259 41.54887 191.61185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O 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 0.772960 -0.627698 -0.577354 -0.242722 -0.199119 -0.228099 -0.194560 -0.246209 0.022656 -0.135716 -0.302380 0.174995 -0.234689 0.398390 0.255874 -0.174840 -0.358026 -0.305904 -0.313246 -0.240304 -0.217143 -0.562218 0.219718 0.305260 0.300307 0.440473 0.247095 0.287122 0.239137 0.257672 0.241989 0.238252 0.231468 0.225809 0.301048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O N N N C C C C C C C C C C C C C 0.772960 -0.187225 -0.577354 -0.242722 -0.199119 -0.228099 0.025159 -0.246209 0.022656 -0.135716 0.002880 0.174995 0.065618 0.398390 0.255874 0.072256 -0.070904 -0.066767 -0.055574 0.001686 0.021109 0.196107 0.00000 2.25482292e+00 1.13598632e+00 4.13499560e-01 2.94152032e+02 5.40999385e-01 2.67891208e+02 3.10957659e+00 -9.12043323e+00 9.92993588e+01 -3.6534 0.0018 0.0020 0.0023 3.7433 6.5603 16.8354 21.6788 32.7023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7953 21.5962 32.6938 39.3378 54.4621 60.4767 70.4624 90.2762 114.6949 122.8033 134.7477 150.0580 174.7029 195.7610 216.7075 222.7358 235.4648 254.2872 268.6075 299.3568 306.4553 329.3422 391.9401 394.4716 407.1170 423.7314 450.1982 471.7843 512.7285 522.0833 526.7164 567.3900 572.8566 634.3829 637.3404 668.9045 686.2834 701.1594 712.7259 752.6782 762.7852 803.5302 806.1114 818.4309 847.3380 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