Gaussian 09 GINC-KIMIK2077 CBGUSER 000292884 EM64L-G09RevD.01 24-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 248.15339999999986 0 1 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8745.inp" -scrdir="/scratch/" chk=000292884.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 000292884 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 19 9 15 10 16 11 17 5 14 18 19 7 18 19 12 13 14 10 11 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.3909 1.4592 1.3802 1.4555 1.3662 1.4528 1.3668 1.3027 1.4272 1.4297 1.3546 1.3498 1.3486 1.3996 1.3991 1.4835 1.4123 1.4137 1.4023 1.4093 1.0911 1.0888 1.1023 1.0957 1.0926 1.0945 1.0956 1.094 1.0959 1.0965 1.093 1.0959 1.0806 1.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 5 4 4 18 7 6 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 4 4 8 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 5 5 6 5 5 7 1 2 3 4 5 5 5 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 16 17 14 18 19 19 18 19 13 14 14 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 32 32 7 33 33 112.6608 115.9123 118.8165 121.162 121.8424 133.317 104.8406 109.7495 109.6462 120.8578 121.3432 117.7988 121.4617 119.9392 118.5431 123.797 114.8162 121.1911 127.5045 112.0985 120.397 119.2408 121.4442 119.3121 119.6878 121.9412 118.3702 118.3597 126.8037 114.835 110.1224 109.8699 102.148 111.0515 111.5992 111.7096 101.9556 108.4426 111.5559 111.3987 111.8462 111.2513 101.5684 109.4932 110.6475 111.9212 111.9012 110.9385 107.8602 123.6801 128.4597 107.9035 124.9232 127.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 10 10 10 17 17 11 11 11 14 14 5 5 4 4 19 19 4 4 18 18 18 7 7 6 6 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 15 15 15 10 10 16 16 16 11 11 17 17 17 5 5 14 14 18 18 18 18 19 19 19 19 7 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 11 23 24 25 9 12 26 27 28 9 13 29 30 31 18 19 8 22 6 32 6 32 7 33 7 33 19 5 32 5 33 10 20 10 20 11 21 11 21 4 22 4 22 2 12 2 12 3 13 3 13 8 20 8 20 8 21 8 21 -72.8053 109.9571 59.1627 -63.4658 177.8409 -53.9345 131.1075 170.4049 -71.9657 50.892 3.9662 -175.9417 169.8467 -71.683 50.899 178.8797 -1.1107 -179.964 -0.457 179.9828 -0.0363 -0.0245 179.9565 -179.9691 -0.0767 0.0393 179.9317 0.0251 0.0009 -179.9788 -0.0404 -179.9296 1.1212 -178.264 -178.7208 1.8939 -1.4356 178.2322 178.4119 -1.9203 -30.7577 149.6772 149.3956 -30.1695 4.9027 179.5521 -177.8222 -3.1728 0.2511 -179.8478 -177.0666 2.8344 176.3266 -4.2749 1.2242 -179.3773 179.3318 -0.3478 -0.5835 179.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 198 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= 52444 LenC2= 8592 LenP2D= 27712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.71D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 124 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00006717 0.00000000 0.00000000 0.00000000 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 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 2.66707 2.81266 2.66589 2.80339 2.64565 2.79694 2.65104 2.48920 2.64197 2.65584 2.72787 2.53667 2.54192 2.68664 2.67868 2.77112 2.70666 2.69271 2.65076 2.67121 2.06481 2.06986 2.08719 2.08646 2.08826 2.07926 2.07907 2.09006 2.08691 2.07962 2.07940 2.09107 2.05143 2.05124 1.98940 2.01653 2.07522 2.06381 2.11130 2.33698 1.83491 1.86076 1.87179 2.08954 2.12572 2.06774 2.11510 2.08897 2.07911 2.11201 2.05847 2.11029 2.17282 2.02236 2.08494 2.08853 2.10452 2.09013 2.11012 2.11952 2.05345 2.10417 2.15281 2.02621 1.92852 1.91553 1.83768 1.92407 1.93192 1.92448 1.83461 1.91692 1.94001 1.91803 1.93176 1.92089 1.82272 1.94186 1.92693 1.94117 1.91958 1.91035 1.93543 2.13545 2.21230 1.92188 2.18678 2.17453 -1.13589 2.00243 1.02474 -1.10072 3.11136 -1.08979 2.12590 3.10960 -1.11109 1.01890 0.79105 -2.43523 2.94384 -1.24356 0.88118 3.13995 -0.00308 3.13879 -0.00029 3.13960 -0.00014 -0.00092 -3.14066 -3.14012 0.00158 0.00020 -3.14129 -0.00108 0.00124 3.14088 0.00053 -3.14117 0.03254 -3.10529 -3.13026 0.01510 -0.04261 3.11453 3.11948 -0.00656 0.02348 -3.12046 -3.13906 0.00019 -0.01752 3.04778 3.12733 -0.09056 -0.00459 -3.05866 3.13380 0.07973 3.10174 -0.04359 0.03417 -3.11116 -3.07576 0.05085 -0.01432 3.11229 0.00009 -0.00012 0.00040 -0.00018 0.00006 -0.00020 0.00084 0.00024 -0.00015 -0.00017 0.00031 0.00022 0.00018 0.00017 0.00011 -0.00010 -0.00020 -0.00028 -0.00001 -0.00024 0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00031 -0.00006 -0.00001 -0.00002 0.00042 -0.00055 -0.00123 -0.00038 -0.00012 -0.00006 0.00017 -0.00012 -0.00005 -0.00012 -0.00006 0.00018 0.00056 -0.00054 -0.00002 -0.00025 0.00028 -0.00002 -0.00113 0.00089 0.00024 0.00003 -0.00008 0.00004 -0.00011 0.00001 0.00010 -0.00002 -0.00010 0.00012 0.00005 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00013 0.00010 -0.00016 -0.00002 -0.00005 0.00000 0.00034 -0.00030 -0.00008 -0.00013 -0.00002 0.00018 0.00001 0.00007 -0.00008 -0.00001 0.00011 -0.00009 -0.00013 0.00001 0.00000 -0.00004 0.00003 -0.00012 -0.00019 -0.00003 0.00007 0.00003 -0.00013 -0.00009 0.00032 0.00021 0.00019 0.00003 0.00002 0.00004 -0.00003 0.00007 0.00000 0.00008 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00007 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00006 0.00001 0.00004 -0.00016 -0.00009 -0.00014 -0.00007 0.00013 0.00021 -0.00001 0.00007 -0.00013 -0.00020 0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00006 0.00006 0.00014 0.00014 0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00006 0.00006 0.00014 0.00014 0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.66707 2.81266 2.66589 2.80339 2.64565 2.79694 2.65102 2.48915 2.64197 2.65584 2.72787 2.53667 2.54192 2.68664 2.67868 2.77111 2.70666 2.69271 2.65076 2.67121 2.06481 2.06986 2.08719 2.08646 2.08826 2.07926 2.07907 2.09006 2.08691 2.07962 2.07940 2.09107 2.05143 2.05124 1.98940 2.01654 2.07522 2.06380 2.11130 2.33697 1.83491 1.86077 1.87179 2.08954 2.12572 2.06774 2.11510 2.08897 2.07912 2.11201 2.05846 2.11028 2.17283 2.02236 2.08494 2.08853 2.10453 2.09013 2.11012 2.11952 2.05345 2.10416 2.15281 2.02621 1.92852 1.91553 1.83768 1.92407 1.93192 1.92449 1.83461 1.91692 1.94001 1.91803 1.93176 1.92089 1.82272 1.94186 1.92693 1.94117 1.91957 1.91035 1.93543 2.13545 2.21230 1.92188 2.18677 2.17453 -1.13589 2.00243 1.02474 -1.10072 3.11136 -1.08975 2.12595 3.10959 -1.11110 1.01890 0.79112 -2.43517 2.94398 -1.24342 0.88133 3.13994 -0.00310 3.13879 -0.00028 3.13960 -0.00015 -0.00092 -3.14066 -3.14011 0.00159 0.00020 -3.14129 -0.00108 0.00124 3.14088 0.00053 -3.14117 0.03254 -3.10529 -3.13025 0.01510 -0.04262 3.11453 3.11947 -0.00657 0.02350 -3.12043 -3.13904 0.00021 -0.01753 3.04776 3.12732 -0.09057 -0.00458 -3.05865 3.13380 0.07973 3.10174 -0.04359 0.03417 -3.11116 -3.07575 0.05086 -0.01432 3.11229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001232 0.000227 0.000397 0.000067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.121371e-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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 19 9 15 10 16 11 17 5 14 18 19 7 18 19 12 13 14 10 11 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4114 1.4884 1.4107 1.4835 1.4 1.4801 1.4029 1.3172 1.3981 1.4054 1.4435 1.3423 1.3451 1.4217 1.4175 1.4664 1.4323 1.4249 1.4027 1.4135 1.0926 1.0953 1.1045 1.1041 1.1051 1.1003 1.1002 1.106 1.1043 1.1005 1.1004 1.1065 1.0856 1.0855 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0001|-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 9 10 11 5 4 4 18 7 6 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 4 4 8 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 5 5 6 5 5 7 1 2 3 4 5 5 5 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 16 17 14 18 19 19 18 19 13 14 14 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 32 32 7 33 33 113.9843 115.5386 118.9014 118.2478 120.9685 133.8989 105.1326 106.6139 107.2458 119.7218 121.7947 118.4727 121.1862 119.689 119.1245 121.0091 117.9415 120.9105 124.4937 115.8728 119.4585 119.6637 120.5804 119.7556 120.9008 121.4397 117.6538 120.5599 123.3469 116.093 110.4958 109.7519 105.2915 110.2408 110.6911 110.2649 105.1156 109.8313 111.1543 109.8948 110.6817 110.059 104.4344 111.2601 110.4051 111.2206 109.9836 109.4547 110.892 122.3524 126.7555 110.1157 125.2931 124.5913 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0012|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 15 15 9 9 9 16 16 10 10 10 17 17 11 11 11 14 14 5 5 4 4 19 19 4 4 18 18 18 7 7 6 6 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 15 15 15 10 10 16 16 16 11 11 17 17 17 5 5 14 14 18 18 18 18 19 19 19 19 7 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 11 23 24 25 9 12 26 27 28 9 13 29 30 31 18 19 8 22 6 32 6 32 7 33 7 33 19 5 32 5 33 10 20 10 20 11 21 11 21 4 22 4 22 2 12 2 12 3 13 3 13 8 20 8 20 8 21 8 -65.0816 114.731 58.7134 -63.0666 178.2681 -62.4402 121.8053 178.1667 -63.6609 58.3789 45.3241 -139.5282 168.6696 -71.2509 50.488 179.9056 -0.1766 179.8395 -0.0164 179.8859 -0.0082 -0.0527 -179.9468 -179.9155 0.0905 0.0115 -179.9825 -0.0619 0.0709 179.9591 0.0302 -179.9758 1.8642 -177.9203 -179.3505 0.8651 -2.4416 178.4495 178.7329 -0.3761 1.345 -178.789 -179.855 0.011 -1.0036 174.6248 179.1828 -5.1889 -0.2631 -175.2485 179.5534 4.5679 177.7164 -2.4973 1.9575 -178.2562 -176.2281 2.9136 -0.8205 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907981 0.000000 2.942193 4.944693 0.000000 6.445796 5.096342 5.870743 0.000000 7.798289 6.401980 7.031142 1.366783 0.000000 9.978039 8.345088 9.241158 3.542252 2.245136 0.000000 9.945727 8.611585 8.871984 3.595439 2.246818 1.354565 0.000000 4.208468 3.635688 3.605719 2.394531 3.673552 5.908936 5.750955 0.000000 1.390918 2.463349 2.493391 5.077318 6.421994 8.616953 8.557394 2.817593 0.000000 2.445366 1.380191 3.732035 4.278665 5.634960 7.737762 7.839294 2.417221 1.412306 0.000000 2.428154 3.722708 1.366240 4.782095 6.033645 8.266163 8.021530 2.428305 1.413702 2.429233 0.000000 3.728095 2.344387 4.172120 2.898044 4.243961 6.353335 6.444853 1.399611 2.452050 1.402334 2.815189 0.000000 3.717362 4.178146 2.302512 3.588413 4.749820 6.977922 6.655269 1.399056 2.449695 2.802406 1.409332 2.434123 0.000000 5.690893 4.856491 4.766297 1.302692 2.325462 4.565499 4.289856 1.483516 4.300222 3.789598 3.769804 2.513923 2.468621 0.000000 1.459234 3.182059 3.853804 7.172444 8.499537 10.669621 10.608074 4.961039 2.372337 3.089153 3.392445 4.361149 4.584575 6.395830 0.000000 2.937134 1.455482 5.398349 6.152798 7.464254 9.345439 9.703579 4.706007 3.022001 2.403969 4.360212 3.508583 5.055104 5.975491 3.374779 0.000000 2.651254 5.299124 1.452777 7.165842 8.382128 10.597826 10.285778 4.846901 2.932259 4.336614 2.427053 5.130871 3.658411 6.121067 3.462420 5.447058 0.000000 8.773362 7.055164 8.263321 2.441987 1.427204 1.349830 2.211916 4.833567 7.436824 6.494764 7.204161 5.133645 5.996761 3.636016 9.485837 8.015974 9.564294 0.000000 8.711800 7.571553 7.556638 2.567724 1.429684 2.209516 1.348609 4.503476 7.320885 6.695096 6.725887 5.320708 5.348397 3.022676 9.369828 8.698200 8.976710 2.264101 0.000000 4.600631 2.535073 5.262673 2.671906 3.908670 5.827713 6.097759 2.177781 3.432404 2.157597 3.906075 1.091107 3.429378 2.761250 5.109894 3.716257 6.201832 4.564330 5.119957 0.000000 4.577857 5.266927 2.460013 3.897192 4.845692 6.996175 6.498270 2.180498 3.423621 3.890779 2.151723 3.430498 1.088783 2.695322 5.440857 6.115058 3.911140 6.170680 5.180984 4.345103 0.000000 6.204540 5.719652 4.816518 2.152300 2.685671 4.770050 4.176938 2.188466 4.842649 4.568279 4.056168 3.412738 2.673237 1.102255 6.850662 6.869478 6.242059 4.108489 2.829414 3.767788 2.492833 0.000000 2.104749 2.523440 4.598447 6.919960 8.230939 10.326135 10.354267 4.908708 2.641742 2.822176 3.856534 4.061060 4.841664 6.283589 1.095678 2.872755 4.430742 9.120650 9.173914 4.615184 5.799657 6.838815 0.000000 2.099263 3.865229 3.583164 7.226412 8.500108 10.699876 10.505776 4.949890 2.669298 3.517440 3.305651 4.586764 4.430083 6.310124 1.092590 4.326292 3.273487 9.592909 9.227450 5.402529 5.157119 6.599823 1.803967 0.000000 1.999856 3.934203 4.466749 8.175028 9.516798 11.681449 11.647614 5.960656 3.238772 4.004895 4.220656 5.341865 5.509564 7.417793 1.094479 3.758009 3.733870 10.474908 10.411834 6.068622 6.322957 7.880384 1.811427 1.810057 0.000000 3.730894 1.994878 6.362806 6.860052 8.125824 9.911122 10.335851 5.560697 3.944365 3.246234 5.325382 4.268052 6.005778 6.765794 3.805327 1.095637 6.341103 8.583815 9.383840 4.285095 7.082761 7.674779 3.085877 4.775599 4.066102 0.000000 3.576493 2.079150 5.681678 5.897900 7.166561 8.941895 9.397107 4.727075 3.462443 2.757398 4.629467 3.582639 5.163065 5.882305 4.299566 1.094045 5.831845 7.596424 8.465093 3.685400 6.181045 6.848911 3.906990 5.220683 4.673480 1.808879 0.000000 2.180687 2.119307 4.871222 6.709286 8.059143 10.044180 10.301593 4.962290 2.715409 2.653584 4.048194 3.961363 5.005286 6.351313 2.716723 1.095886 4.670932 8.731949 9.219581 4.416963 6.012175 7.146304 2.523967 3.747365 2.904271 1.815208 1.807496 0.000000 3.735415 6.370833 1.987874 7.816939 8.959190 11.141931 10.745224 5.579004 3.971918 5.356924 3.248491 6.038391 4.275515 6.727141 4.497965 6.496115 1.096452 10.178062 9.438077 7.122659 4.267381 6.717597 5.496274 4.218988 4.674984 7.406008 6.818556 5.701193 0.000000 2.509823 5.227411 2.089250 7.551677 8.786423 11.027889 10.701963 5.165829 3.025863 4.406848 2.801806 5.312590 4.080312 6.480246 2.841285 5.445624 1.093004 9.986694 9.375265 6.351913 4.428737 6.587827 3.873248 2.443104 3.070533 6.212039 6.018773 4.644857 1.814300 0.000000 2.283940 4.961726 2.105799 7.258694 8.525929 10.710752 10.528882 5.006046 2.809960 4.146931 2.678602 5.085236 3.976426 6.352629 3.364080 4.840345 1.095907 9.603088 9.260694 6.104502 4.388274 6.640024 4.291017 3.523138 3.479836 5.753385 5.136713 3.986773 1.816491 1.803275 0.000000 8.656701 6.712645 8.470667 2.759985 2.216978 2.191810 3.263012 5.013644 7.383680 6.325225 7.332392 5.045524 6.253755 4.057503 9.383166 7.558668 9.685915 1.080565 3.305819 4.337844 6.578216 4.743587 8.950301 9.608869 10.327495 8.061029 7.056657 8.351726 10.365811 10.107768 9.609645 0.000000 8.559755 7.729785 7.125873 2.985525 2.227938 3.251774 2.175020 4.411373 7.181860 6.732295 6.431663 5.422383 5.032725 2.968609 9.180391 8.899630 8.570360 3.306190 1.076159 5.409127 4.699390 2.389741 9.074523 8.923015 10.227340 9.629359 8.758006 9.317298 8.955162 8.945427 8.969127 4.313821 0.000000 0.8317281 0.1533383 0.1332663 -14.02392 -14.01977 -9.98078 -9.97476 -9.97440 -9.97086 -9.96954 -9.96860 -9.95920 -9.94939 -9.94616 -9.93299 -9.91453 -9.90899 -1.01056 -1.00723 -0.99156 -0.97715 -0.94174 -0.81403 -0.78860 -0.74725 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7.013509 6.868364 6.143354 4.002856 2.716628 3.854053 2.401296 0.000000 2.141303 2.412003 4.685055 6.784646 8.154939 10.202814 10.340438 4.950241 2.709852 2.816461 3.966966 4.046221 4.916012 6.302266 1.104106 2.985663 4.967629 8.932549 9.176519 4.573372 5.889922 7.043818 0.000000 2.132647 3.765725 3.710928 7.038492 8.342873 10.477076 10.384277 4.960851 2.731560 3.492458 3.438000 4.540150 4.502199 6.292599 1.105062 4.451719 4.107256 9.307141 9.148417 5.321577 5.253019 6.793322 1.812304 0.000000 2.071181 3.887880 4.531447 8.151944 9.524630 11.667927 11.660929 6.029971 3.325411 4.050883 4.333365 5.374324 5.593420 7.461645 1.100299 3.961003 4.349864 10.431780 10.422751 6.086268 6.417123 8.041519 1.813337 1.809447 0.000000 3.876396 2.064555 6.445050 6.915525 8.248955 10.062083 10.490795 5.638469 4.051333 3.332956 5.419127 4.330528 6.074987 6.817539 3.976511 1.100198 6.480181 8.727984 9.477858 4.347415 7.152810 7.768262 3.252206 4.944627 4.279526 0.000000 3.730919 2.130083 5.692469 5.956138 7.260008 9.125017 9.444435 4.663188 3.494669 2.759190 4.612277 3.525305 5.093885 5.779858 4.446785 1.106011 5.735740 7.837231 8.404358 3.638564 6.107771 6.666065 4.012927 5.339082 4.922216 1.806062 0.000000 2.387933 2.145406 4.942768 6.825486 8.210068 10.242759 10.424939 5.031538 2.831403 2.739979 4.133396 4.015608 5.062146 6.390303 2.974220 1.104346 4.764646 8.950991 9.273228 4.469294 6.068725 7.173570 2.753485 4.002934 3.223448 1.813349 1.811271 0.000000 3.938852 6.493608 2.052737 7.983016 9.065701 11.284973 10.692932 5.651351 4.109943 5.488295 3.333093 6.136167 4.319544 6.758500 4.949700 6.603618 1.100487 10.367475 9.353200 7.218841 4.271241 6.651454 5.914084 4.844645 5.143269 7.567661 6.822436 5.837710 0.000000 2.341418 5.128419 2.140687 7.725499 8.973106 11.229409 10.857284 5.309870 2.994280 4.393238 2.877064 5.373061 4.226342 6.650616 3.319257 5.127848 1.100372 10.161615 9.520963 6.405827 4.621350 6.836973 4.302088 3.455307 3.401762 5.996700 5.528813 4.264363 1.816182 0.000000 3.185929 5.351894 2.134739 7.142185 8.300555 10.514166 10.073421 4.845352 3.217114 4.422513 2.724831 5.116448 3.742566 6.037274 4.551153 5.238346 1.106547 9.516150 8.753843 6.132814 3.989715 6.124405 5.322845 4.801122 4.830387 6.254534 5.272549 4.520469 1.807719 1.801761 0.000000 8.782947 6.768931 8.728407 2.715937 2.181143 2.173561 3.295246 5.034374 7.480408 6.357484 7.481108 5.032678 6.374168 4.022798 9.182634 7.765505 9.872191 1.085571 3.266957 4.234923 6.733943 4.636632 8.640374 9.209767 10.231962 8.189185 7.419998 8.617307 10.658450 10.271216 9.703830 0.000000 8.516266 7.858772 7.042799 3.007877 2.217251 3.297251 2.155331 4.348225 7.125915 6.739762 6.318114 5.454143 4.904816 2.944198 9.215309 8.875914 8.313797 3.278083 1.085469 5.498874 4.503790 2.272451 9.167792 8.949131 10.264977 9.704496 8.575186 9.297858 8.718635 9.066019 8.259676 4.281730 0.000000 0.7791784 0.1518084 0.1315258 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= 207 207 207 208 208 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 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 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 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 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= 52444 LenC2= 8557 LenP2D= 27502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.47D-04 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -908.823243881610 -908.804785076339 0.018458805271 -908.984791648547 -0.180006572208 -908.954982035568 0.029809612980 -909.042276362779 -0.087294327211 -909.047346080083 -0.005069717304 -909.047674281343 -0.000328201260 -909.047744871468 -0.000070590125 -909.047749348959 -0.000004477492 -909.047916167482 -0.000166818522 -909.047916015978 0.000000151504 -909.047916402948 -0.000000386971 -909.047916497405 -0.000000094457 -909.047916512081 -0.000000014676 -909.047916513357 -0.000000001276 -909.047916513483 -0.000000000126 -909.047916513480 0.000000000003 -909.047916513463 0.000000000017 -909.047916513 18 9.058108819960e+02 -4.849966487671e+03 1.671271801049e+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= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. 3.85993797e+00 -1.96378842e-01 -3.67830053e-02 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 8 8 8 7 7 7 7 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 0.005453578 0.004039880 0.005548474 0.004758026 0.004631092 -0.009718736 0.004090786 -0.009187152 0.001182294 0.010657864 0.012285306 0.003409342 -0.033139469 -0.002422847 -0.003549266 -0.005501836 0.048648688 0.021768010 0.001448152 -0.045150875 -0.020191957 -0.020806159 -0.007949585 -0.004169510 -0.008811788 -0.005655479 0.006220830 -0.019382729 -0.002559723 -0.005779683 -0.018897572 -0.001031143 -0.000116067 0.001606647 0.006732722 0.001340399 0.002493095 0.002467860 -0.003833061 0.016032992 -0.001878826 0.002084592 0.009158131 0.004309308 0.005967520 0.003689570 0.010503601 -0.003609367 0.001183328 -0.012480910 0.007398962 0.007407713 -0.025222643 -0.011198668 0.007095921 0.022080334 0.010313765 -0.000408952 0.000210916 -0.000472603 -0.000428599 -0.003510136 -0.000011950 -0.005548829 -0.001749298 0.001707620 -0.000158554 0.004648721 -0.005143375 0.000923894 -0.005029618 -0.007661199 0.006571611 0.002095672 -0.007130796 0.004883047 0.005155504 0.005999046 -0.000615068 0.002716672 0.008103599 0.003540302 -0.000310306 0.003258899 0.008025420 -0.001948759 0.000713595 0.008177518 -0.000422744 -0.002823066 0.004388228 -0.000585242 0.001958680 0.001224504 0.002283430 0.001089638 0.000889227 -0.005714420 -0.002655961 0.048648688 0.010747171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.069013507062 -909.069013895810 -0.000000388749 -909.069095564928 -0.000081669118 -909.069095663632 -0.000000098704 -909.069095794082 -0.000000130450 -909.069095960469 -0.000000166388 -909.069095997975 -0.000000037505 -909.069095998113 -0.000000000138 -909.069095998160 -0.000000000047 -909.069095998179 -0.000000000019 -909.069095998 10 9.050130734099e+02 -4.816777550308e+03 1.655227443341e+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= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. (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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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 1.13232 0.85943 0.93768 0.92300 1.01717 1.31876 1.09168 0.25668 0.43903 0.33102 1.13233 0.85941 0.94075 0.91731 1.23598 1.05968 1.12994 0.37795 0.28476 0.36494 1.13232 0.85942 0.94203 0.90434 1.10007 1.11824 1.21260 0.26246 0.34071 0.41425 1.15992 0.83005 0.89972 0.79804 0.80880 1.15590 0.89331 -0.05364 0.23906 0.27780 1.15931 0.83096 0.84997 0.66913 0.93342 1.00302 1.12084 0.13216 0.10604 0.41117 1.16017 0.82992 0.91957 0.82106 1.08707 0.84645 0.86280 0.22206 0.05610 0.29757 1.16018 0.82988 0.92102 0.82215 1.04576 0.89316 0.85261 0.19547 0.09439 0.29154 1.17433 0.81394 0.75536 0.41757 0.89660 0.92655 0.79279 -0.14185 -0.38646 0.21740 1.17438 0.81392 0.75987 0.35742 0.76114 0.93202 0.85475 -0.00321 0.06631 0.23389 1.17442 0.81388 0.76600 0.34143 0.93439 0.77939 0.82493 -0.12642 -0.02791 0.21832 1.17443 0.81389 0.76721 0.34783 0.90005 0.81663 0.82228 -0.09794 -0.00102 0.20749 1.17432 0.81396 0.74592 0.60250 0.91781 0.93885 0.77663 0.17671 0.17601 0.22393 1.17433 0.81397 0.74638 0.59774 0.90496 0.94026 0.78286 0.20027 0.14376 0.25380 1.17440 0.81399 0.77029 0.54019 0.91839 0.91732 0.75329 0.02328 0.18787 0.22274 1.17438 0.81430 0.74747 0.70042 0.93844 0.93998 0.74438 0.18763 0.18223 0.09642 1.17438 0.81431 0.74713 0.69756 0.88248 0.94959 0.79408 0.15845 0.18849 0.12033 1.17438 0.81431 0.75033 0.68646 0.78419 0.98026 0.86049 0.11021 0.19975 0.14819 1.17442 0.81427 0.79045 0.39276 0.82780 0.92617 0.82280 0.08264 0.10590 0.21232 1.17437 0.81433 0.78346 0.38449 0.84713 0.89758 0.84686 0.06470 0.09381 0.22705 0.50688 0.19961 0.50988 0.23556 0.51382 0.26782 0.50892 0.22933 0.51205 0.25363 0.51380 0.25405 0.51358 0.25123 0.51240 0.26056 0.50964 0.23862 0.51371 0.25280 0.51002 0.23461 0.51233 0.27135 0.50550 0.20835 0.50917 0.22355 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 O O O N N N N 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 -0.306771 -0.303041 -0.286427 -0.008943 -0.216034 -0.102775 -0.106157 0.533766 0.049511 0.301562 0.249157 -0.546631 -0.558337 -0.321750 -0.525664 -0.526796 -0.508563 -0.149547 -0.133780 0.293503 0.254561 0.218364 0.261750 0.234321 0.232153 0.235194 0.227036 0.251745 0.233483 0.255363 0.216323 0.286146 0.267274 0.00000 3.77695749e+00 -8.50722402e-02 5.71735611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6001 -0.2162 1.4532 9.7118 -149.3498 -103.0258 -108.6976 3.9295 -1.1587 -0.2380 -28.9920 17.3319 11.6601 3.9295 -1.1587 -0.2380 565.0686 19.4746 -10.1761 11.9152 22.2767 13.8770 23.8137 6.8279 17.3630 -4.1068 -11216.2334 -1495.4393 -319.1324 -68.0936 -383.3782 22.0200 32.1293 -182.0429 30.0768 -1516.5175 -1404.4872 -307.2108 -34.2439 11.2853 3.1501 0 -909.069096 5.229E-9 2.581E-4 -21.5548695,12.8858382,8.6690313,2.9215145,-0.8614878,-0.1769317 C01 [X(C12H14N4O3)] 3.7769575 -0.0850722 0.5717356 @ 0.000041190 -0.000252646 0.000047575 0.000603637 0.000397321 -0.000274455 0.000314835 -0.000258595 -0.000017966 0.000718266 0.000614185 0.000240802 -0.001192324 -0.000387260 -0.000005722 -0.000294851 0.000311456 0.000166425 -0.000138175 -0.000314100 -0.000078210 -0.000351917 -0.000133873 0.000085125 0.000143169 0.000266272 -0.000261277 -0.000415001 -0.000532978 0.000160432 -0.000582136 0.000125519 0.000011118 0.000203037 0.000054712 0.000062679 0.000369360 0.000133529 0.000245755 0.000254530 -0.000268919 -0.000116746 0.000002723 0.000061299 0.000144324 -0.000428903 -0.000047253 -0.000014589 -0.000438759 0.000186914 0.000198062 0.000520930 -0.000019441 -0.000155273 0.000486372 0.000117744 0.000066581 -0.000050816 -0.000026834 -0.000013429 -0.000036521 0.000027849 -0.000058099 -0.000092658 0.000043894 -0.000074000 0.000051600 -0.000069197 0.000000673 0.000037007 -0.000039799 0.000018253 0.000005426 -0.000029645 -0.000029135 0.000068406 -0.000010587 0.000055226 0.000041369 -0.000010493 0.000045577 0.000030909 -0.000033924 -0.000075268 0.000266129 0.000074395 -0.000041582 0.000136149 0.000202411 -0.000249687 -0.000103206 -0.000175114 -0.000040177 -0.000073239 0.000011688 -0.000018627 -0.000096541 -0.000018527 -0.000024368 248.15339999999986 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000292884 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13381.inp" -scrdir="/scratch/" chk=000292884-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 000292884 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.001206 0.000260 0.143652 0.030000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.939038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.4679167104 218 512 218 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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889978 0.000000 2.917701 4.971315 0.000000 6.511646 5.145670 6.059226 0.000000 7.880988 6.525718 7.187428 1.402868 0.000000 10.085322 8.483612 9.428859 3.576261 2.257207 0.000000 9.991012 8.778575 8.924782 3.638770 2.254965 1.443529 0.000000 4.251725 3.716785 3.701316 2.418604 3.698358 5.947812 5.745961 0.000000 1.411351 2.474583 2.499988 5.126458 6.485274 8.702334 8.584629 2.842426 0.000000 2.477282 1.410730 3.779008 4.286967 5.689180 7.808220 7.899023 2.441890 1.432302 0.000000 2.452434 3.762776 1.400018 4.878253 6.109872 8.367045 8.020636 2.462803 1.424918 2.463441 0.000000 3.757041 2.410863 4.245120 2.886288 4.289027 6.409374 6.508259 1.421708 2.466431 1.402721 2.848853 0.000000 3.738083 4.229226 2.384390 3.684115 4.811897 7.060937 6.637209 1.417495 2.451453 2.819012 1.413544 2.455369 0.000000 5.716234 4.934001 4.858245 1.317226 2.335014 4.588653 4.287590 1.466412 4.307968 3.797494 3.786672 2.523586 2.478223 0.000000 1.488397 3.097543 3.921949 7.085958 8.450703 10.589289 10.582194 4.998999 2.432080 3.090853 3.492849 4.353177 4.648533 6.410447 0.000000 3.072886 1.483489 5.446374 6.213830 7.575985 9.504780 9.810925 4.732694 3.090646 2.448549 4.407308 3.522305 5.072528 5.974557 3.513178 0.000000 2.918325 5.414922 1.480077 7.248581 8.415940 10.659648 10.185305 4.866379 3.075413 4.448747 2.480650 5.187539 3.642624 6.091882 4.069249 5.506705 0.000000 8.881288 7.163387 8.465684 2.437433 1.398069 1.342349 2.234669 4.855913 7.519570 6.547212 7.313612 5.159767 6.083252 3.619989 9.361497 8.189792 9.664833 0.000000 8.718886 7.695660 7.580081 2.584066 1.405411 2.245992 1.345127 4.470788 7.311864 6.717177 6.692510 5.351956 5.301470 3.004420 9.352302 8.732419 8.844451 2.226128 0.000000 4.636393 2.623407 5.337603 2.597378 3.937149 5.863114 6.191244 2.189917 3.453520 2.163991 3.941414 1.092649 3.449507 2.767192 5.083211 3.733522 6.256413 4.548604 5.180554 0.000000 4.601044 5.324423 2.549955 4.024452 4.912359 7.086676 6.447574 2.197433 3.430083 3.914044 2.152915 3.458392 1.095323 2.711202 5.519251 6.133780 3.848130 6.273415 5.105453 4.371261 0.000000 6.256501 5.872049 4.866206 2.134127 2.607207 4.704160 4.061714 2.189751 4.875522 4.631321 4.052277 3.483906 2.640235 1.104496 7.013509 6.868364 6.143354 4.002856 2.716628 3.854052 2.401296 0.000000 2.141302 2.412003 4.685055 6.784647 8.154940 10.202814 10.340439 4.950241 2.709853 2.816462 3.966966 4.046222 4.916012 6.302267 1.104106 2.985664 4.967629 8.932549 9.176519 4.573373 5.889922 7.043818 0.000000 2.132647 3.765726 3.710929 7.038493 8.342874 10.477077 10.384278 4.960851 2.731561 3.492458 3.438001 4.540151 4.502199 6.292599 1.105063 4.451720 4.107256 9.307141 9.148417 5.321578 5.253019 6.793323 1.812304 0.000000 2.071182 3.887880 4.531448 8.151945 9.524631 11.667927 11.660930 6.029972 3.325412 4.050884 4.333366 5.374325 5.593420 7.461645 1.100299 3.961004 4.349865 10.431781 10.422751 6.086269 6.417123 8.041519 1.813336 1.809447 0.000000 3.876396 2.064555 6.445050 6.915526 8.248956 10.062084 10.490795 5.638469 4.051333 3.332956 5.419127 4.330529 6.074987 6.817539 3.976510 1.100198 6.480181 8.727984 9.477858 4.347416 7.152810 7.768262 3.252206 4.944627 4.279526 0.000000 3.730918 2.130083 5.692469 5.956139 7.260009 9.125017 9.444435 4.663188 3.494669 2.759191 4.612277 3.525305 5.093885 5.779858 4.446785 1.106010 5.735740 7.837231 8.404358 3.638564 6.107771 6.666065 4.012927 5.339083 4.922216 1.806062 0.000000 2.387934 2.145406 4.942768 6.825486 8.210068 10.242758 10.424939 5.031537 2.831403 2.739980 4.133396 4.015609 5.062146 6.390302 2.974220 1.104345 4.764646 8.950991 9.273228 4.469294 6.068725 7.173569 2.753485 4.002935 3.223449 1.813349 1.811270 0.000000 3.938853 6.493608 2.052738 7.983017 9.065702 11.284974 10.692933 5.651352 4.109943 5.488295 3.333094 6.136168 4.319545 6.758500 4.949700 6.603619 1.100488 10.367476 9.353201 7.218842 4.271241 6.651455 5.914085 4.844646 5.143270 7.567661 6.822436 5.837711 0.000000 2.341418 5.128419 2.140688 7.725500 8.973107 11.229409 10.857285 5.309870 2.994281 4.393238 2.877065 5.373062 4.226343 6.650616 3.319257 5.127848 1.100372 10.161615 9.520963 6.405828 4.621350 6.836973 4.302088 3.455308 3.401762 5.996700 5.528813 4.264364 1.816183 0.000000 3.185930 5.351894 2.134739 7.142185 8.300555 10.514165 10.073421 4.845351 3.217113 4.422513 2.724831 5.116447 3.742565 6.037273 4.551153 5.238346 1.106547 9.516150 8.753842 6.132814 3.989714 6.124404 5.322845 4.801122 4.830388 6.254534 5.272548 4.520469 1.807720 1.801762 0.000000 8.782947 6.768931 8.728407 2.715937 2.181143 2.173561 3.295246 5.034375 7.480408 6.357484 7.481108 5.032678 6.374168 4.022798 9.182634 7.765505 9.872192 1.085571 3.266957 4.234922 6.733943 4.636632 8.640374 9.209768 10.231962 8.189186 7.419998 8.617306 10.658451 10.271217 9.703830 0.000000 8.516266 7.858772 7.042798 3.007877 2.217251 3.297252 2.155332 4.348225 7.125914 6.739762 6.318113 5.454143 4.904816 2.944198 9.215309 8.875915 8.313797 3.278083 1.085469 5.498874 4.503790 2.272451 9.167792 8.949131 10.264977 9.704496 8.575187 9.297858 8.718635 9.066019 8.259675 4.281731 0.000000 C12H14N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,12,13,14,18,19,8,10,11,9,6,7,4,5,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOON2NN2N2C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;;s1;s2s9;s3s9;s8s10;s8s11;s4s8;s1;s2;s3;s5s6;s5s7;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7791784 0.1518084 0.1315258 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= 52444 LenC2= 8557 LenP2D= 27502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.47D-04 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= 206 207 207 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -908.860707490031 -908.835423333705 0.025284156326 -909.007405716481 -0.171982382776 -908.968212567962 0.039193148518 -909.063073179537 -0.094860611574 -909.068584624193 -0.005511444656 -909.068961975796 -0.000377351603 -909.069047679800 -0.000085704004 -909.069054134215 -0.000006454415 -909.069104639118 -0.000050504903 -909.069104561663 0.000000077455 -909.069104948030 -0.000000386367 -909.069105043385 -0.000000095355 -909.069105067999 -0.000000024615 -909.069105068979 -0.000000000980 -909.069105069193 -0.000000000214 -909.069105069233 -0.000000000040 -909.069105069253 -0.000000000020 -909.069105069 18 9.050130427995e+02 -4.816777349575e+03 1.655227284995e+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= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 9.63D+02 1.87D+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= 2.91D+02 3.60D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.34D-01 9.63D-02. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.81D-04 3.19D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.44D-07 4.44D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.37D-12 3.26D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.43D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.048 5.331 177.786 -1.518 0.029 88.966 599.434 31.084 361.564 -0.992 1.231 137.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2139.700S 2018-04-24T17:04:09.000+02:00 -18.80510 -18.79879 -18.79736 -14.10836 -14.06741 -14.02575 -14.02169 -9.98525 -9.98341 -9.98169 -9.97445 -9.97163 -9.96781 -9.95783 -9.95368 -9.95079 -9.94372 -9.92745 -9.92062 -1.00287 -0.98857 -0.97138 -0.96020 -0.92248 -0.81273 -0.78663 -0.75532 -0.71339 -0.70671 -0.66425 -0.64302 -0.63409 -0.61925 -0.58520 -0.56577 -0.55438 -0.53764 -0.51450 -0.48881 -0.47308 -0.46382 -0.44156 -0.43533 -0.43201 -0.43098 -0.42637 -0.42177 -0.41760 -0.41137 -0.40056 -0.39557 -0.38613 -0.37400 -0.36197 -0.35838 -0.34028 -0.32031 -0.31530 -0.30327 -0.27817 -0.27556 -0.27250 -0.25137 -0.24897 -0.24449 -0.23959 -0.21806 -0.21000 -0.20694 -0.11155 -0.05194 -0.03875 -0.01973 -0.00772 0.01054 0.03613 0.04330 0.05200 0.07175 0.07674 0.08839 0.09826 0.10007 0.10333 0.11325 0.11909 0.12605 0.13979 0.14176 0.14394 0.14798 0.15846 0.16149 0.16658 0.17330 0.17881 0.18660 0.18975 0.20697 0.20753 0.21761 0.22317 0.23187 0.23581 0.24287 0.24551 0.25377 0.26388 0.26701 0.27232 0.27714 0.28014 0.29009 0.29638 0.30228 0.30586 0.31149 0.32106 0.32613 0.33917 0.34694 0.34829 0.35854 0.36508 0.37173 0.37605 0.39501 0.40413 0.40795 0.42373 0.42733 0.44077 0.45449 0.46323 0.46748 0.47582 0.48948 0.50464 0.50827 0.51363 0.51807 0.53480 0.55856 0.56794 0.58567 0.58996 0.60237 0.60746 0.61558 0.63300 0.63851 0.66140 0.70156 0.70867 0.72524 0.74776 0.76131 0.76909 0.77811 0.80604 0.81474 0.83150 0.84355 0.85833 0.87349 0.88106 0.90125 0.91177 0.93547 0.94520 0.95833 0.97730 0.98662 1.01215 1.02883 1.05064 1.05788 1.07037 1.08505 1.09280 1.10713 1.11856 1.12934 1.13554 1.15476 1.15802 1.17109 1.18475 1.21266 1.21785 1.23233 1.31654 1.34112 1.39060 1.46152 1.52382 1.69834 1.72952 1.76239 22.25908 22.41690 22.44425 22.49514 22.50353 22.51020 22.52123 22.55978 22.60679 22.65993 22.69851 22.76991 31.36962 31.45371 31.49097 31.51152 41.52505 41.54062 41.55953 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 O O O N N N N 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 -0.306753 -0.303006 -0.286419 -0.008906 -0.216018 -0.102772 -0.106157 0.533802 0.049563 0.301426 0.249111 -0.546639 -0.558252 -0.321811 -0.525805 -0.526832 -0.508558 -0.149571 -0.133782 0.293535 0.254548 0.218385 0.261785 0.234352 0.232185 0.235197 0.227050 0.251754 0.233478 0.255364 0.216313 0.286152 0.267284 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 O O O N N N N C C C C C C C C C C C C -0.306753 -0.303006 -0.286419 -0.008906 -0.216018 -0.102772 -0.106157 0.533802 0.049563 0.301426 0.249111 -0.253105 -0.303704 -0.103427 0.202517 0.187169 0.196597 0.136581 0.133502 0.00000 -3.79876042e+00 -8.97999436e-02 -4.00875724e-01 3.29047771e+02 5.33141234e+00 1.77785923e+02 -1.51822279e+00 2.91673812e-02 8.89664239e+01 -44.9550 -9.1766 -0.0006 0.0006 0.0007 2.7397 6.0402 21.6921 40.9212 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 -44.8061 21.6864 40.8636 57.4258 79.0097 81.7589 106.1679 108.5465 143.5310 155.8593 161.7171 165.6025 191.7051 207.1771 237.9930 253.0226 262.0737 281.2015 326.9070 352.0687 371.8589 422.2782 448.6151 503.8666 508.4067 582.7858 596.7182 614.2497 638.5773 640.3583 654.9509 714.6369 743.3860 767.7053 790.0791 801.6666 864.9551 875.6081 877.1739 896.1254 907.6843 918.1944 934.2538 963.5433 1017.4687 1019.9079 1041.1012 1108.3771 1110.3452 1111.7207 1115.8158 1131.1926 1148.8339 1155.0547 1158.5980 1169.5817 1191.5386 1211.2272 1236.0236 1269.2533 1309.3609 1350.6830 1374.4221 1395.3291 1405.9907 1417.0480 1427.3619 1437.0586 1440.1917 1451.2892 1458.1557 1460.7358 1467.7785 1475.7474 1477.7199 1486.5397 1556.8524 1589.1433 1604.6446 2978.8886 2983.4002 2985.3399 3031.9300 3078.1149 3085.6034 3095.6294 3127.5014 3128.4275 3135.3080 3152.2290 3182.6284 3256.4510 3265.7510 1.3913 4.1690 5.3205 6.0396 3.7749 3.3970 3.9159 2.6607 2.5658 1.5002 1.6853 1.2477 4.2242 3.4193 5.1768 4.6439 4.0148 5.0430 4.2771 7.6777 5.4924 6.4332 5.7156 5.7759 5.6767 7.1375 4.7105 2.8091 4.6555 6.9395 3.5277 6.2007 1.3745 3.8687 5.8231 1.5334 3.4534 2.1059 6.5644 8.6689 1.7697 3.9449 9.2677 1.6138 3.2712 3.4281 5.7070 1.2443 1.4184 1.9035 1.2714 2.4543 1.3587 1.5451 1.4613 1.3918 2.1822 1.4124 5.7144 4.8359 2.8936 4.2147 3.9353 3.6304 2.1539 1.6094 2.3308 1.3202 1.4132 1.1120 1.0577 1.1172 2.4014 1.0549 1.0811 1.0574 7.5693 6.0033 6.7535 1.0309 1.0296 1.0341 1.0886 1.1036 1.1054 1.0975 1.1031 1.1037 1.1056 1.0917 1.0925 1.0974 1.1023 0.0016 0.0012 0.0052 0.0117 0.0139 0.0134 0.0260 0.0185 0.0311 0.0215 0.0260 0.0202 0.0915 0.0865 0.1728 0.1752 0.1625 0.2350 0.2693 0.5607 0.4475 0.6759 0.6777 0.8640 0.8645 1.4283 0.9882 0.6245 1.1185 1.6766 0.8916 1.8658 0.4475 1.3434 2.1416 0.5806 1.5223 0.9513 2.9759 4.1016 0.8590 1.9596 4.7660 0.8827 1.9953 2.1010 3.6446 0.9007 1.0303 1.3861 0.9327 1.8504 1.0565 1.2145 1.1557 1.1217 1.8254 1.2208 5.1437 4.5901 2.9228 4.5302 4.3799 4.1644 2.5086 1.9040 2.7979 1.6063 1.7270 1.3799 1.3251 1.4046 3.0481 1.3536 1.3910 1.3767 10.8094 8.9324 10.2456 5.3896 5.3995 5.4299 5.8962 6.1606 6.2008 6.1963 6.3572 6.3642 6.4034 6.3912 6.5198 6.8565 6.9265 2.9563 0.0914 0.2298 1.5390 1.9202 7.2894 4.6600 5.0268 5.4335 2.2117 1.6487 1.4125 2.2632 6.7182 12.9326 2.8374 6.2496 13.6681 9.5829 8.5771 3.4772 13.8396 7.4834 10.6034 8.0372 28.0059 0.4573 9.6540 5.0375 0.2024 33.9646 0.9242 7.2223 6.2287 16.2689 39.1287 5.9071 11.0972 5.0585 0.7915 9.3463 52.8622 77.1976 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