Gaussian 09 GINC-KIMIK2072 CBGUSER 000262753 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.2141999999999 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12444.inp" -scrdir="/scratch/" chk=000262753.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 000262753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 4 10 7 16 4 5 6 17 18 8 19 9 20 8 9 21 22 11 12 13 23 14 24 15 25 15 26 27 28 29 30 1.8274 1.7591 1.3774 1.4478 1.4909 1.4015 1.4106 1.1066 1.1063 1.3985 1.0908 1.3881 1.0909 1.3994 1.4117 1.0843 1.0876 1.3946 1.4014 1.4008 1.087 1.3964 1.0904 1.3971 1.0889 1.4007 1.0891 1.0879 1.0936 1.0938 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 5 1 1 1 3 3 17 3 3 8 3 3 9 2 2 8 5 5 7 6 6 7 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 10 16 5 6 6 3 17 18 17 18 18 8 19 19 9 20 20 8 9 9 7 21 21 7 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 105.9545 117.8705 120.3904 120.0904 119.5175 103.715 110.5782 110.602 112.4924 112.4079 107.0929 120.9046 119.9726 119.1223 120.6487 119.7456 119.6051 125.6779 112.5822 121.7397 118.4705 119.8553 121.6736 118.7162 121.8127 119.4705 123.9011 114.998 121.0889 119.1758 121.5623 119.2612 119.2127 120.8469 119.9403 120.3457 119.645 120.0091 120.2704 119.8156 119.9139 119.9058 120.1299 119.9643 110.3448 110.3542 101.7553 111.9879 110.9932 110.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 16 16 7 7 7 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 19 19 3 3 20 20 2 2 9 9 2 2 8 8 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 10 10 7 7 16 16 16 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 17 18 11 12 8 9 28 29 30 1 17 18 1 17 18 8 19 8 19 9 20 9 20 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 175.2793 54.4651 -63.9945 14.1368 -167.1136 -1.0614 179.0865 62.5955 -61.7011 -179.5362 89.1941 -151.2915 -30.3052 -90.3462 29.1682 150.1545 179.8608 -0.3768 -0.5963 179.1662 -179.8415 0.4525 0.6142 -179.0919 0.2722 179.9985 -179.4922 0.234 -0.3076 179.9885 179.3989 -0.305 -179.7993 0.4797 0.0401 -179.681 179.8374 -0.4516 -0.0212 179.6897 178.8333 -0.8473 0.1567 -179.5239 -178.7092 1.3973 0.0789 -179.8146 -0.2291 179.9014 179.459 -0.4105 -0.2443 179.9002 179.6502 -0.2053 0.0663 -179.9229 179.9353 -0.0539 0.1731 -179.8376 -179.9715 0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7024 LenP2D= 22591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00180 0.01061 0.01349 0.01556 0.01882 0.01992 0.01997 0.02038 0.02059 0.02068 0.02087 0.02093 0.02096 0.02102 0.02105 0.02106 0.02107 0.02112 0.02122 0.02142 0.02185 0.02293 0.05612 0.06366 0.09909 0.10215 0.10603 0.13511 0.15582 0.15918 0.15994 0.15999 0.16000 0.16001 0.16009 0.16027 0.16052 0.16059 0.16084 0.16614 0.17318 0.20312 0.22007 0.22026 0.22109 0.23049 0.23907 0.24263 0.25030 0.25152 0.25489 0.28021 0.31622 0.32802 0.32992 0.33223 0.33925 0.34392 0.34551 0.34694 0.34762 0.34796 0.34825 0.34925 0.34957 0.35080 0.35193 0.35778 0.37402 0.39766 0.41237 0.41653 0.41847 0.43508 0.44581 0.44998 0.45639 0.45713 0.45999 0.46645 0.47256 0.49814 0.53655 RFO step: Lambda=-9.09079200D-09. 1 2 0.00032064 0.00000007 0.00000005 0.00000002 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 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 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 3.61997 3.47232 2.65063 2.76832 2.84949 2.67487 2.68716 2.08395 2.08395 2.66980 2.07231 2.65563 2.07174 2.67833 2.68034 2.06722 2.06752 2.67698 2.68370 2.67301 2.06754 2.66583 2.07134 2.66917 2.07130 2.67547 2.07087 2.06966 2.09290 2.09273 2.07827 1.78836 2.05202 2.11118 2.10841 2.06356 1.90808 1.86749 1.86825 1.95013 1.95142 1.91472 2.12035 2.08341 2.07943 2.11434 2.08530 2.08354 2.17596 2.01191 2.09532 2.08194 2.08566 2.11559 2.09084 2.12187 2.07047 2.16710 2.03005 2.08604 2.09269 2.11413 2.07637 2.09684 2.09315 2.09319 2.10674 2.08053 2.09591 2.10284 2.08274 2.09760 2.08122 2.10124 2.10072 1.94327 1.94319 1.83458 1.91282 1.91419 1.91433 3.12916 1.01437 -1.03724 0.00792 -3.13431 -0.00948 3.13478 1.07475 -1.06554 -3.13705 1.57962 -2.63971 -0.48597 -1.55408 0.50977 2.66351 -3.13992 -0.00193 -0.00601 3.13197 3.14042 0.00214 0.00650 -3.13177 0.00255 -3.13842 -3.13544 0.00677 -0.00354 3.13814 3.13474 -0.00677 -3.13823 0.00273 0.00058 3.14154 3.13898 -0.00270 -0.00008 3.14143 3.14080 -0.00092 -0.00013 3.14133 -3.14068 0.00117 0.00030 -3.14104 -0.00014 3.14130 3.14158 -0.00016 -0.00021 -3.14143 3.14113 -0.00010 0.00024 3.14145 -3.14121 0.00000 -0.00006 -3.14127 3.14116 -0.00005 0.00003 -0.00004 -0.00002 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 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 -0.00001 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 0.00035 -0.00016 -0.00004 0.00002 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0.00001 -0.00001 0.00006 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00017 -0.00016 -0.00017 0.00024 0.00022 0.00008 -0.00002 -0.00012 -0.00010 -0.00011 -0.00017 -0.00020 -0.00015 -0.00023 -0.00026 -0.00021 0.00000 -0.00007 0.00006 -0.00002 0.00003 0.00005 -0.00003 -0.00001 -0.00007 -0.00007 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00007 -0.00007 0.00004 0.00004 0.00009 0.00006 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00031 -0.00022 -0.00006 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 -0.00013 0.00008 0.00009 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00006 -0.00010 0.00006 -0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00012 -0.00013 -0.00009 0.00038 0.00033 0.00015 0.00003 -0.00019 -0.00017 -0.00018 -0.00068 -0.00081 -0.00058 -0.00073 -0.00085 -0.00062 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00009 -0.00009 0.00004 0.00003 0.00010 0.00008 -0.00001 -0.00003 -0.00005 -0.00004 0.00000 0.00001 0.00004 0.00008 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 3.62027 3.47210 2.65058 2.76833 2.84946 2.67487 2.68717 2.08393 2.08394 2.66979 2.07231 2.65562 2.07174 2.67834 2.68035 2.06723 2.06753 2.67702 2.68375 2.67299 2.06755 2.66580 2.07135 2.66917 2.07130 2.67547 2.07087 2.06966 2.09291 2.09274 2.07827 1.78837 2.05201 2.11121 2.10840 2.06355 1.90808 1.86735 1.86812 1.95021 1.95152 1.91480 2.12034 2.08341 2.07942 2.11435 2.08528 2.08355 2.17596 2.01193 2.09530 2.08196 2.08565 2.11557 2.09085 2.12189 2.07045 2.16713 2.03011 2.08594 2.09275 2.11407 2.07636 2.09688 2.09311 2.09319 2.10674 2.08051 2.09593 2.10286 2.08274 2.09759 2.08119 2.10128 2.10072 1.94323 1.94320 1.83457 1.91283 1.91422 1.91434 3.12904 1.01425 -1.03732 0.00830 -3.13398 -0.00932 3.13482 1.07456 -1.06571 -3.13723 1.57894 -2.64052 -0.48655 -1.55481 0.50892 2.66289 -3.13994 -0.00198 -0.00600 3.13197 3.14047 0.00217 0.00651 -3.13179 0.00252 -3.13845 -3.13545 0.00676 -0.00355 3.13815 3.13475 -0.00674 -3.13832 0.00264 0.00062 3.14158 3.13908 -0.00262 -0.00010 3.14140 3.14075 -0.00096 -0.00013 3.14134 -3.14063 0.00125 0.00030 -3.14099 -0.00014 3.14129 3.14158 -0.00018 -0.00021 -3.14143 3.14109 -0.00013 0.00023 3.14144 -3.14120 0.00001 -0.00006 -3.14127 3.14116 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001110 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.334432e-09 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 4 10 7 16 4 5 6 17 18 8 19 9 20 8 9 21 22 11 12 13 23 14 24 15 25 15 26 27 28 29 30 1.9156 1.8375 1.4027 1.4649 1.5079 1.4155 1.422 1.1028 1.1028 1.4128 1.0966 1.4053 1.0963 1.4173 1.4184 1.0939 1.0941 1.4166 1.4202 1.4145 1.0941 1.4107 1.0961 1.4125 1.0961 1.4158 1.0959 1.0952 1.1075 1.1074 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 4 4 5 1 1 1 3 3 17 3 3 8 3 3 9 2 2 8 5 5 7 6 6 7 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 10 16 5 6 6 3 17 18 17 18 18 8 19 19 9 20 20 8 9 9 7 21 21 7 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 102.4658 117.5721 120.9619 120.8032 118.2334 109.3251 106.999 107.0429 111.7343 111.8083 109.7055 121.4869 119.3704 119.1424 121.1429 119.4789 119.3779 124.6731 115.2738 120.0529 119.2865 119.4993 121.2142 119.7964 121.5742 118.6294 124.1655 116.3135 119.521 119.9025 121.1306 118.967 120.14 119.9289 119.9311 120.7073 119.2056 120.0871 120.484 119.3322 120.1838 119.2452 120.3923 120.3626 111.3409 111.3365 105.1136 109.5968 109.6753 109.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 16 16 7 7 7 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 19 19 3 3 20 20 2 2 9 9 2 2 8 8 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 10 10 7 7 16 16 16 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 17 18 11 12 8 9 28 29 30 1 17 18 1 17 18 8 19 8 19 9 20 9 20 7 21 7 21 7 22 7 22 5 21 5 21 6 22 6 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 179.2875 58.1194 -59.4292 0.4539 -179.5829 -0.5429 179.6098 61.5786 -61.0507 -179.7395 90.5057 -151.2443 -27.8441 -89.0425 29.2076 152.6078 -179.9039 -0.1106 -0.3444 179.4489 179.9325 0.1228 0.3723 -179.4374 0.1464 -179.8183 -179.6474 0.388 -0.2026 179.8023 179.6072 -0.3878 -179.8074 0.1566 0.0331 179.9971 179.8502 -0.1546 -0.0048 179.9904 179.9548 -0.0529 -0.0074 179.9849 -179.9476 0.0669 0.0174 -179.9681 -0.0083 179.9835 179.9993 -0.009 -0.0119 -179.991 179.9736 -0.0055 0.0138 179.9916 -179.9779 -0.0001 -0.0037 -179.9815 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.2141999999999 AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336143 0.000000 2.617988 4.156780 0.000000 1.827376 5.646804 1.490871 0.000000 3.389138 3.707794 1.401528 2.510197 0.000000 3.404603 3.604916 1.410578 2.514193 2.429418 0.000000 5.033180 1.377413 2.785563 4.276434 2.404154 2.408879 0.000000 4.565797 2.470640 2.435847 3.799982 1.398471 2.814938 1.399417 0.000000 4.568144 2.320241 2.431633 3.792495 2.808857 1.388098 1.411687 2.455552 0.000000 1.759069 8.046354 4.115799 2.863700 4.938720 4.880250 6.721575 6.217358 6.160702 0.000000 2.788535 8.705920 4.578636 3.117604 5.401190 5.430358 7.340694 6.765839 6.779132 1.394620 0.000000 2.672369 8.917935 5.242420 4.146511 6.029632 5.863366 7.656240 7.217327 7.068263 1.401358 2.434565 0.000000 4.068584 10.099206 5.974015 4.507020 6.791672 6.775187 8.736643 8.161451 8.137283 2.410767 1.400772 2.801194 0.000000 3.987522 10.278314 6.491399 5.265418 7.295129 7.123160 8.998805 8.533709 8.376079 2.413295 2.803137 1.396437 2.421811 0.000000 4.542072 10.813272 6.802681 5.414228 7.625443 7.518922 9.480514 8.951692 8.850104 2.786490 2.427215 2.425705 1.397073 1.400721 0.000000 7.192454 1.447756 5.080275 6.547214 4.269768 4.824259 2.420269 2.874031 3.662470 8.918214 9.568996 9.788576 10.968078 11.155300 11.693641 0.000000 2.446479 6.131155 2.170121 1.106561 3.399452 2.688404 4.809191 4.571506 4.054270 3.030874 3.039109 4.298625 4.316566 5.274091 5.283765 7.170573 0.000000 2.446591 6.176782 2.168858 1.106268 2.691722 3.400625 4.808654 4.066744 4.562611 3.112541 3.007869 4.478103 4.341217 5.455797 5.403215 6.908947 1.779865 0.000000 3.472531 4.610323 2.163684 2.722146 1.090766 3.419970 3.392206 2.151801 3.899597 4.830548 5.184902 5.938030 6.522859 7.128907 7.383111 4.935972 3.730278 2.496322 0.000000 3.491808 4.467482 2.169525 2.721004 3.417133 1.090927 3.401266 3.905818 2.147821 4.715354 5.230369 5.626204 6.483887 6.804524 7.177834 5.777984 2.483855 3.723660 4.320609 0.000000 5.344878 2.779032 3.414300 4.663493 2.154310 3.899173 2.174274 1.084271 3.443850 6.964182 7.494985 7.938638 8.870534 9.242200 9.659477 2.598591 5.509262 4.756652 2.469118 4.990023 0.000000 5.376131 2.496960 3.428595 4.680604 3.896149 2.168289 2.164850 3.430036 1.087637 6.907140 7.550410 7.730225 8.867092 9.018004 9.528650 3.943915 4.772793 5.519762 4.986857 2.500500 4.330526 0.000000 2.992776 8.291383 4.139277 2.658137 4.922690 5.067060 6.917981 6.302505 6.406827 2.171078 1.087019 3.426681 2.152279 3.890020 3.405607 9.129906 2.520937 2.303422 4.685052 4.943128 7.019298 7.217446 0.000000 2.782907 8.665755 5.345425 4.500481 6.070799 5.845559 7.485104 7.123800 6.922369 2.172465 3.424051 1.090354 3.891535 2.158418 3.412806 9.519110 4.762687 4.980577 6.060580 5.645843 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AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635178 0.000000 2.802685 4.244921 0.000000 1.915605 5.752348 1.507887 0.000000 3.607875 3.760180 1.415478 2.544296 0.000000 3.594797 3.682918 1.421985 2.547903 2.435154 0.000000 5.302387 1.402655 2.845570 4.353454 2.442086 2.442871 0.000000 4.811078 2.497625 2.467499 3.849533 1.412795 2.826494 1.417310 0.000000 4.793584 2.382863 2.462492 3.843388 2.818743 1.405301 1.418376 2.456430 0.000000 1.837475 8.360689 4.272269 2.926675 5.110800 5.092247 6.992661 6.434719 6.412032 0.000000 2.882123 8.865461 4.627722 3.125543 5.496537 5.484868 7.468452 6.880290 6.862753 1.416597 0.000000 2.776082 9.403756 5.496204 4.263611 6.266260 6.239948 8.078208 7.532750 7.503318 1.420152 2.450747 0.000000 4.181997 10.275574 6.034841 4.528949 6.878405 6.863442 8.878251 8.272354 8.251758 2.450592 1.414495 2.821544 0.000000 4.108678 10.738745 6.719166 5.373008 7.502983 7.475984 9.392232 8.817698 8.787044 2.453317 2.826529 1.410694 2.439978 0.000000 4.676786 11.140968 6.956442 5.490509 7.776357 7.754270 9.756631 9.153025 9.126272 2.842015 2.456897 2.453760 1.412465 1.415796 0.000000 7.478328 1.464932 5.150891 6.631087 4.301803 4.894078 2.452683 2.890103 3.725382 9.204345 9.717508 10.223406 11.121233 11.561195 11.978345 0.000000 2.474036 6.228118 2.172872 1.102777 3.419932 2.711089 4.870933 4.606567 4.094394 3.045299 2.952913 4.402345 4.267999 5.368339 5.323338 7.248342 0.000000 2.474660 6.264515 2.173788 1.102776 2.706296 3.429389 4.873206 4.099457 4.605264 3.058105 2.967409 4.416849 4.284624 5.385373 5.341205 6.966758 1.803426 0.000000 3.666137 4.658621 2.174571 2.749851 1.096621 3.431208 3.432751 2.169685 3.915345 4.960181 5.289584 6.078407 6.601316 7.244092 7.478993 4.956408 3.748883 2.498803 0.000000 3.642230 4.547526 2.181346 2.754822 3.430595 1.096316 3.433796 3.922787 2.165264 4.925124 5.267043 6.029093 6.572632 7.193308 7.437147 5.854598 2.510528 3.761069 4.340112 0.000000 5.592124 2.790716 3.449965 4.714948 2.171339 3.920297 2.193726 1.093927 3.455471 7.176488 7.622419 8.228933 8.984583 9.499864 9.845958 2.589113 5.548056 4.787051 2.485510 5.016598 0.000000 5.593062 2.560060 3.461567 4.732986 3.912617 2.186778 2.167004 3.437809 1.094087 7.172978 7.628692 8.213648 8.986915 9.483978 9.838086 4.021949 4.814646 5.567823 5.009177 2.516100 4.349026 0.000000 3.070154 8.309545 4.088015 2.606123 4.962867 4.960660 6.915835 6.335770 6.325782 2.192338 1.094095 3.451391 2.167222 3.920405 3.438272 9.162238 2.307386 2.318023 4.794615 4.789655 7.089258 7.106832 0.000000 2.867580 9.280899 5.668711 4.647580 6.362830 6.332926 8.021651 7.520433 7.488121 2.184392 3.444749 1.096105 3.917643 2.175902 3.445143 10.072231 4.915178 4.927799 6.222043 6.166595 8.186749 8.164135 4.361973 0.000000 5.052731 10.787398 6.559001 5.062798 7.390169 7.379440 9.393238 8.782085 8.764913 3.438750 2.171454 3.917595 1.096082 3.436635 2.179152 11.628802 4.688278 4.704093 7.095003 7.074244 9.482567 9.490678 2.479198 5.013700 0.000000 4.943999 11.563022 7.652971 6.365626 8.403269 8.372695 10.244959 9.681213 9.647238 3.441879 3.922350 2.169232 3.436541 1.095857 2.183002 12.369426 6.393026 6.410343 8.135870 8.078659 10.338494 10.316291 5.016257 2.494441 4.347986 0.000000 5.771688 12.219846 8.019741 6.539986 8.832854 8.810002 10.832417 10.218429 10.190691 3.937231 3.449552 3.446451 2.181700 2.184386 1.095216 13.055056 6.323995 6.342515 8.504101 8.460904 10.897899 10.888860 4.339803 4.349673 2.516039 2.520365 0.000000 7.676236 2.133889 5.205121 6.628223 4.228720 5.128780 2.779483 2.877312 4.099076 9.307058 9.684357 10.406231 11.062563 11.694300 12.001446 1.107517 7.248288 6.809548 4.751045 6.130788 2.381644 4.524343 9.045602 10.353492 11.487060 12.552359 13.056340 0.000000 7.233776 2.133765 5.202371 6.624722 4.227359 5.122587 2.775641 2.876953 4.092688 8.988742 9.618290 9.907280 11.014563 11.263882 11.776802 1.107427 7.366410 6.932248 4.749162 6.121715 2.386271 4.516898 9.161255 9.670931 11.594580 12.013449 12.857491 1.809894 0.000000 8.452321 2.048332 6.129514 7.627373 5.367546 5.715098 3.328336 3.962291 4.430866 10.200715 10.730380 11.200976 12.138763 12.552011 12.990569 1.099775 8.186331 8.012300 6.052667 6.595779 3.683011 4.486228 10.172134 11.015568 12.646614 13.345741 14.071151 1.804518 1.804530 0.000000 2.0373035 0.1498853 0.1485340 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= 184 184 185 185 185 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 6942 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.72D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1013.95662368039 -1014.04441951199 -0.087795831601 -1014.21766710480 -0.173247592812 -1014.21763030556 0.000036799241 -1014.23369833316 -0.016068027603 -1014.23444337456 -0.000745041400 -1014.23445013966 -0.000006765098 -1014.23445843807 -0.000008298411 -1014.23458154725 -0.000123109175 -1014.23458141606 0.000000131181 -1014.23458164471 -0.000000228650 -1014.23458173798 -0.000000093267 -1014.23458175085 -0.000000012870 -1014.23458175108 -0.000000000226 -1014.23458175109 -0.000000000008 -1014.23458175108 0.000000000010 -1014.23458175 16 1.010842033120e+03 -4.521037994489e+03 1.425208830494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68936756e-01 6.78172447e-01 6.50092066e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015592538 -0.013741696 -0.024840170 0.009106490 -0.006124687 0.001244938 0.002360918 0.005586331 0.008980389 -0.003309040 0.011903569 0.017518132 -0.003738129 0.004465280 -0.001106732 -0.005680484 -0.003206185 0.003632145 0.000905489 -0.011164538 0.006818503 0.003190428 0.002893216 -0.003573165 -0.000698299 0.000202765 -0.000614654 -0.002637730 -0.000578505 -0.000159448 -0.003518929 0.006363919 0.008088273 -0.006922050 -0.005510227 -0.006016959 -0.002195500 0.005503201 0.006750322 -0.004687309 -0.005328116 -0.006276469 -0.011934558 0.000494083 0.001289882 0.006762015 -0.010792496 0.004722554 0.000366891 -0.001846957 -0.002144049 0.001521812 -0.000741772 -0.002149813 -0.002564442 0.002867483 -0.000657990 -0.002650646 -0.001672283 0.001960410 0.003905928 0.004031123 -0.003403191 0.003145851 -0.002423447 0.000733235 0.003539118 0.002528399 0.002654912 0.002590460 -0.001969133 -0.001876298 -0.001850508 0.002950434 0.003313528 -0.002431956 -0.002780567 -0.002732283 -0.005149910 0.000207730 0.000671135 0.002381240 0.009121769 0.000161058 -0.000163565 0.003629143 -0.008523179 0.004763876 0.005132165 -0.004465018 0.024840170 0.006001228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.24677367487 -1014.24698738634 -0.000213711467 -1014.24698735283 0.000000033510 -1014.24697962614 0.000007726692 -1014.24697840166 0.000001224474 -1014.24698007706 -0.000001675396 -1014.24698006424 0.000000012819 -1014.24698008116 -0.000000016925 -1014.24698008151 -0.000000000348 -1014.24698008156 -0.000000000046 -1014.24698008156 0.000000000000 -1014.24698008 11 1.009945566968e+03 -4.474381754869e+03 1.402389106826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.083233 -18.795876 -9.968375 -9.953983 -9.936561 -9.934243 -9.918299 -9.912599 -9.910768 -9.910750 -9.907418 -9.907083 -9.906871 -9.906034 -9.905965 -9.902164 -7.684229 -5.707650 -5.702501 -5.693430 -0.971398 -0.785733 -0.778949 -0.729971 -0.696506 -0.683361 -0.675476 -0.660333 -0.630087 -0.588553 -0.557897 -0.546578 -0.529170 -0.517628 -0.482246 -0.461303 -0.440818 -0.426655 -0.415782 -0.406137 -0.403085 -0.401161 -0.388321 -0.381030 -0.376566 -0.374065 -0.359088 -0.339937 -0.329361 -0.327439 -0.317709 -0.313434 -0.303615 -0.282354 -0.281108 -0.269916 -0.249772 -0.231322 -0.225931 -0.194405 -0.179907 -0.043979 -0.041171 -0.037869 -0.030968 0.006759 0.039864 0.041200 0.084212 0.089790 0.093112 0.099183 0.118263 0.121107 0.132931 0.136061 0.140352 0.142840 0.148163 0.153645 0.159855 0.165405 0.166817 0.174670 0.189987 0.194851 0.204790 0.212248 0.228042 0.232569 0.239624 0.254586 0.264425 0.276375 0.281868 0.285230 0.292339 0.294939 0.299120 0.310489 0.314023 0.333212 0.334617 0.338881 0.344772 0.356485 0.359771 0.363700 0.367609 0.376552 0.385562 0.388969 0.392359 0.403254 0.405600 0.409077 0.413534 0.419443 0.424272 0.427942 0.430506 0.434036 0.444583 0.451392 0.466681 0.484421 0.491477 0.515327 0.526821 0.549595 0.578972 0.591277 0.605285 0.618158 0.622078 0.626821 0.645810 0.647507 0.665258 0.677129 0.717483 0.732357 0.752707 0.775061 0.787304 0.796855 0.818801 0.857949 0.875073 0.915080 0.918318 0.930167 0.951349 0.969541 0.971580 0.984816 1.003908 1.027861 1.038190 1.041225 1.051209 1.077306 1.081923 1.108323 1.125115 1.134319 1.172811 1.183716 1.276954 1.287525 1.303803 1.327726 1.333277 1.466642 1.479702 1.778781 5.142312 5.165491 5.277568 7.457944 22.277531 22.315586 22.508545 22.517460 22.548122 22.552730 22.569070 22.602100 22.640326 22.662995 22.678818 22.697674 22.773583 22.780566 41.554486 191.713605 121.096059 29.116498 15.957211 15.958338 15.956203 15.956406 15.955369 15.954963 15.953900 15.955874 15.955896 15.955037 15.956409 15.955509 15.954521 15.956315 18.392804 17.452457 17.460698 17.473175 2.540341 1.529561 1.523512 1.679321 1.717953 1.600572 1.604393 1.647987 1.826600 1.784554 1.437773 1.470657 1.559182 1.557146 1.429313 1.088263 1.273981 1.388108 1.161793 1.387948 1.338055 1.235674 1.276571 1.212862 1.377157 1.199069 1.291717 1.142394 1.125644 1.385564 1.510450 1.498380 1.377278 2.006570 1.781969 1.672315 1.263399 1.134549 1.132438 1.730888 1.697240 1.545740 1.615554 1.368556 1.499666 1.774440 2.097380 2.008390 1.342093 1.357014 1.285953 1.672958 1.305407 1.525415 1.202580 1.283958 1.270932 1.270031 1.455330 1.274100 1.331433 1.188425 1.364834 1.519049 1.819330 1.573689 0.847427 0.939492 1.110736 1.197755 1.043903 1.267584 1.293756 1.289812 1.478725 1.551132 1.372153 1.503129 1.758142 1.489735 1.221090 1.490852 1.427934 1.355563 1.991405 1.511434 1.543382 2.162788 1.777307 1.617022 1.680540 1.627129 1.913743 1.573163 1.598750 1.581263 2.079440 1.943210 1.907607 1.881429 2.178512 1.905949 2.059114 2.088011 1.911838 1.714101 1.767382 2.051944 2.147826 2.290902 1.962334 2.262362 2.471602 3.417858 3.068765 2.479716 2.386387 2.071052 2.052888 2.300544 2.698512 2.666495 2.573141 2.701791 2.449585 2.566607 2.427976 2.932062 2.811787 2.791742 2.945440 2.972250 2.931430 2.995825 3.058028 3.063507 2.988131 2.976372 2.958628 2.563706 2.722315 3.069357 2.796449 2.640582 2.648988 2.741389 2.561246 2.616059 2.746596 2.715189 2.726694 2.697523 2.729543 2.963613 2.927679 5.384291 13.839730 13.878735 13.875172 29.773284 57.409061 57.406590 57.391813 57.409521 57.406379 57.407209 57.408040 57.400704 57.392956 57.387696 57.394189 57.396672 57.381469 57.381577 105.841670 495.259230 1.009945566968D+03 PT2538.800S Wed Mar 7 05:44:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252421 -0.259542 0.464549 -0.879671 -0.366112 -0.338956 0.329527 -0.368306 -0.363842 -0.190750 -0.166979 -0.262187 -0.254478 -0.215025 -0.244809 -0.541318 0.279668 0.265803 0.238849 0.241848 0.246298 0.257358 0.244407 0.247883 0.228910 0.231536 0.231768 0.222400 0.224008 0.244742 0.00000 -9.93424 -9.91830 -9.91260 -9.91077 -9.91075 -9.90742 -9.90708 -9.90687 -9.90603 -9.90596 -9.90216 -7.68423 -5.70765 -5.70250 -5.69343 -0.97140 -0.78573 -0.77895 -0.72997 -0.69651 -0.68336 -0.67548 -0.66033 -0.63009 -0.58855 -0.55790 -0.54658 -0.52917 -0.51763 -0.48225 -0.46130 -0.44082 -0.42665 -0.41578 -0.40614 -0.40309 -0.40116 -0.38832 -0.38103 -0.37657 -0.37406 -0.35909 -0.33994 -0.32936 -0.32744 -0.31771 -0.31343 -0.30361 -0.28235 -0.28111 -0.26992 -0.24977 -0.23132 -0.22593 -0.19440 -0.17991 -0.04398 -0.04117 -0.03787 -0.03097 0.00676 0.03986 0.04120 0.08421 0.08979 0.09311 0.09918 0.11826 0.12111 0.13293 0.13606 0.14035 0.14284 0.14816 0.15364 0.15985 0.16541 0.16682 0.17467 0.18999 0.19485 0.20479 0.21225 0.22804 0.23257 0.23962 0.25459 0.26443 0.27638 0.28187 0.28523 0.29234 0.29494 0.29912 0.31049 0.31402 0.33321 0.33462 0.33888 0.34477 0.35649 0.35977 0.36370 0.36761 0.37655 0.38556 0.38897 0.39236 0.40325 0.40560 0.40908 0.41353 0.41944 0.42427 0.42794 0.43051 0.43404 0.44458 0.45139 0.46668 0.48442 0.49148 0.51533 0.52682 0.54959 0.57897 0.59128 0.60528 0.61816 0.62208 0.62682 0.64581 0.64751 0.66526 0.67713 0.71748 0.73236 0.75271 0.77506 0.78730 0.79686 0.81880 0.85795 0.87507 0.91508 0.91832 0.93017 0.95135 0.96954 0.97158 0.98482 1.00391 1.02786 1.03819 1.04123 1.05121 1.07731 1.08192 1.10832 1.12512 1.13432 1.17281 1.18372 1.27695 1.28752 1.30380 1.32773 1.33328 1.46664 1.47970 1.77878 5.14231 5.16549 5.27757 7.45794 22.27753 22.31559 22.50855 22.51746 22.54812 22.55273 22.56907 22.60210 22.64033 22.66299 22.67882 22.69767 22.77358 22.78057 41.55449 191.71361 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 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22730 0.97849 1.00735 1.07830 0.88043 1.78901 1.80520 1.80036 0.21227 0.21019 0.21095 0.58027 0.78197 0.72009 0.32698 0.78894 0.66880 1.13233 0.85936 0.94568 0.90119 0.99926 1.20191 1.22744 0.20537 0.39004 0.40322 1.17435 0.81401 0.74852 0.40007 0.87919 0.87509 0.84119 -0.18867 -0.08264 0.05281 1.17432 0.81411 0.71428 0.86708 0.87314 0.90922 0.86617 0.13479 0.27049 0.22211 1.17441 0.81401 0.75232 0.56282 0.91303 0.87511 0.81660 0.08125 0.19857 0.19114 1.17441 0.81405 0.75417 0.54569 0.91809 0.86657 0.82059 0.07681 0.15686 0.22537 1.17449 0.81403 0.77734 0.32112 0.76072 0.90293 0.86037 -0.03431 0.01196 0.08796 1.17431 0.81413 0.74641 0.52264 0.91745 0.87363 0.84668 0.05983 0.16283 0.23123 1.17435 0.81410 0.75011 0.53993 0.91818 0.87867 0.83022 0.06456 0.18096 0.19794 1.17446 0.81402 0.74599 0.64255 0.84357 0.83974 0.87950 -0.00585 0.15376 0.07403 1.17435 0.81412 0.74992 0.53204 0.92549 0.83102 0.86625 -0.03564 0.17977 0.13193 1.17438 0.81414 0.75273 0.52767 0.90689 0.83338 0.87384 -0.03066 0.20914 0.18510 1.17442 0.81413 0.75473 0.53278 0.91230 0.82001 0.86910 -0.00309 0.20572 0.17293 1.17443 0.81417 0.75777 0.51207 0.91937 0.81610 0.86365 0.04325 0.17872 0.13432 1.17440 0.81421 0.75449 0.51853 0.93468 0.81819 0.85520 0.14546 0.15059 0.07534 1.17435 0.81432 0.74834 0.68725 0.87934 0.87421 0.88157 0.17979 0.15082 0.14855 0.51017 0.21907 0.51047 0.21912 0.51563 0.24931 0.51544 0.24517 0.51554 0.24379 0.51135 0.23730 0.51898 0.23567 0.51447 0.24488 0.51625 0.25919 0.51584 0.25690 0.51573 0.25539 0.51170 0.26734 0.51156 0.26576 0.51294 0.24084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.192030 -0.265808 0.486080 -0.845711 -0.379253 -0.352599 0.323396 -0.349131 -0.349034 -0.161790 -0.169260 -0.246592 -0.253028 -0.213875 -0.241095 -0.538540 0.270759 0.270410 0.235066 0.239398 0.240670 0.251355 0.245351 0.240651 0.224560 0.227263 0.228875 0.220956 0.222674 0.246222 0.00000 5.03092813e-01 7.96840184e-01 2.99077670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2787 2.0254 0.0760 2.3965 -82.0924 -100.2829 -99.4368 6.6379 -7.7674 0.1597 11.8450 -6.3455 -5.4995 6.6379 -7.7674 0.1597 65.9117 7.9580 -3.2419 17.4286 42.4973 -51.2374 1.8062 -3.6422 -0.7785 -33.4442 -7317.2984 -444.5896 -490.5752 162.9317 -306.5357 -98.0560 -26.2951 -68.3608 -8.0651 -1528.7271 -1485.7694 -135.5121 51.3883 -13.9784 -32.5993 0 -1014.2469801 5.509E-9 1.398E-5 8.8064756,-4.7177517,-4.0887239,4.9350846,-5.7749038,0.1187632 C01 [X(C14H14O1S1)] 0.5030928 0.7968402 0.0299078 @ -0.000057838 -0.000004963 -0.000012317 -0.000017338 -0.000003292 0.000000298 -0.000003522 0.000006170 -0.000007024 0.000025018 0.000022633 0.000035348 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AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000262753 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2141999999999 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27419.inp" -scrdir="/scratch/" chk=000262753-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 000262753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000096 0.000028 0.070595 0.027912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.526228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.8001125289 196 452 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2141999999999 AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635178 0.000000 2.802685 4.244921 0.000000 1.915605 5.752348 1.507887 0.000000 3.607874 3.760180 1.415478 2.544296 0.000000 3.594797 3.682918 1.421985 2.547902 2.435154 0.000000 5.302386 1.402655 2.845570 4.353453 2.442085 2.442872 0.000000 4.811078 2.497624 2.467500 3.849533 1.412796 2.826494 1.417309 0.000000 4.793584 2.382863 2.462493 3.843388 2.818742 1.405301 1.418376 2.456430 0.000000 1.837475 8.360688 4.272268 2.926675 5.110800 5.092246 6.992660 6.434719 6.412031 0.000000 2.882123 8.865460 4.627721 3.125543 5.496537 5.484867 7.468451 6.880290 6.862752 1.416597 0.000000 2.776082 9.403755 5.496204 4.263612 6.266259 6.239948 8.078208 7.532750 7.503318 1.420153 2.450748 0.000000 4.181997 10.275574 6.034840 4.528949 6.878405 6.863442 8.878250 8.272355 8.251758 2.450592 1.414495 2.821544 0.000000 4.108679 10.738744 6.719166 5.373009 7.502982 7.475984 9.392231 8.817698 8.787044 2.453318 2.826529 1.410694 2.439978 0.000000 4.676787 11.140968 6.956442 5.490509 7.776356 7.754270 9.756631 9.153025 9.126272 2.842016 2.456898 2.453761 1.412465 1.415796 0.000000 7.478328 1.464932 5.150891 6.631087 4.301803 4.894078 2.452683 2.890102 3.725382 9.204344 9.717508 10.223406 11.121233 11.561195 11.978345 0.000000 2.474036 6.228117 2.172871 1.102777 3.419931 2.711089 4.870932 4.606567 4.094394 3.045299 2.952912 4.402345 4.267999 5.368339 5.323338 7.248341 0.000000 2.474661 6.264514 2.173787 1.102776 2.706296 3.429389 4.873206 4.099457 4.605263 3.058106 2.967409 4.416849 4.284624 5.385373 5.341205 6.966758 1.803426 0.000000 3.666136 4.658621 2.174571 2.749851 1.096621 3.431208 3.432750 2.169686 3.915345 4.960180 5.289584 6.078407 6.601316 7.244092 7.478993 4.956408 3.748883 2.498803 0.000000 3.642230 4.547526 2.181347 2.754822 3.430595 1.096316 3.433796 3.922787 2.165264 4.925124 5.267043 6.029093 6.572633 7.193309 7.437147 5.854598 2.510529 3.761069 4.340113 0.000000 5.592124 2.790715 3.449966 4.714948 2.171339 3.920297 2.193725 1.093927 3.455471 7.176488 7.622419 8.228934 8.984583 9.499865 9.845958 2.589113 5.548056 4.787051 2.485510 5.016598 0.000000 5.593062 2.560059 3.461567 4.732986 3.912617 2.186779 2.167005 3.437809 1.094087 7.172978 7.628692 8.213648 8.986915 9.483978 9.838086 4.021949 4.814646 5.567822 5.009176 2.516100 4.349026 0.000000 3.070154 8.309544 4.088014 2.606123 4.962867 4.960659 6.915835 6.335770 6.325781 2.192338 1.094095 3.451391 2.167222 3.920404 3.438272 9.162238 2.307386 2.318023 4.794615 4.789656 7.089258 7.106832 0.000000 2.867580 9.280899 5.668710 4.647580 6.362829 6.332925 8.021651 7.520433 7.488121 2.184392 3.444749 1.096105 3.917644 2.175903 3.445144 10.072231 4.915178 4.927800 6.222043 6.166595 8.186749 8.164135 4.361973 0.000000 5.052731 10.787397 6.559000 5.062798 7.390169 7.379439 9.393238 8.782085 8.764912 3.438750 2.171454 3.917595 1.096082 3.436635 2.179152 11.628801 4.688278 4.704093 7.095002 7.074243 9.482567 9.490677 2.479198 5.013700 0.000000 4.943999 11.563021 7.652971 6.365627 8.403268 8.372695 10.244959 9.681214 9.647238 3.441879 3.922350 2.169232 3.436542 1.095857 2.183003 12.369427 6.393026 6.410344 8.135870 8.078659 10.338494 10.316292 5.016258 2.494441 4.347986 0.000000 5.771688 12.219846 8.019741 6.539986 8.832854 8.810001 10.832417 10.218429 10.190691 3.937231 3.449553 3.446452 2.181700 2.184386 1.095216 13.055056 6.323994 6.342515 8.504101 8.460904 10.897899 10.888860 4.339803 4.349673 2.516039 2.520366 0.000000 7.676236 2.133890 5.205122 6.628223 4.228720 5.128781 2.779483 2.877312 4.099077 9.307058 9.684357 10.406231 11.062564 11.694301 12.001446 1.107517 7.248288 6.809548 4.751045 6.130788 2.381643 4.524343 9.045602 10.353492 11.487059 12.552360 13.056341 0.000000 7.233775 2.133765 5.202371 6.624721 4.227359 5.122587 2.775640 2.876952 4.092687 8.988741 9.618289 9.907280 11.014562 11.263881 11.776802 1.107427 7.366409 6.932248 4.749162 6.121714 2.386271 4.516897 9.161255 9.670930 11.594579 12.013448 12.857491 1.809894 0.000000 8.452322 2.048333 6.129515 7.627374 5.367547 5.715098 3.328337 3.962291 4.430866 10.200715 10.730380 11.200976 12.138764 12.552011 12.990570 1.099775 8.186331 8.012300 6.052667 6.595779 3.683011 4.486228 10.172134 11.015569 12.646614 13.345741 14.071152 1.804519 1.804530 0.000000 C14H14OS 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 0 216.2141999999999 AuxInfo=1/0/N:16,15,13,14,11,12,5,6,8,9,4,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:30SOC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s5s7;s6s7;s1;s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0373035 0.1498853 0.1485340 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 6942 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.72D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1013.98514227948 -1014.05653532240 -0.071393042926 -1014.22667303085 -0.170137708453 -1014.22675597895 -0.000082948098 -1014.24565569895 -0.018899719993 -1014.24687439871 -0.001218699764 -1014.24688728167 -0.000012882959 -1014.24689772477 -0.000010443098 -1014.24699406851 -0.000096343743 -1014.24699395259 0.000000115916 -1014.24699424158 -0.000000288986 -1014.24699436301 -0.000000121429 -1014.24699438161 -0.000000018597 -1014.24699438186 -0.000000000251 -1014.24699438189 -0.000000000030 -1014.24699438190 -0.000000000014 -1014.24699438 16 1.009945545898e+03 -4.474381852726e+03 1.402389199918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202092. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 5.68D+02 1.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.18D+02 2.25D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 5.88D-01 7.24D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 2.84D-04 2.14D-03. 63 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 4.31D-08 2.74D-05. 9 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 4.35D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.31D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.594 -8.631 127.104 -0.591 2.463 115.485 483.337 -22.559 253.604 -10.376 8.617 224.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.400S Wed Mar 7 05:50:15 2018 -88.08323 -18.79588 -9.96839 -9.95398 -9.93655 -9.93424 -9.91831 -9.91260 -9.91077 -9.91076 -9.90741 -9.90707 -9.90686 -9.90603 -9.90597 -9.90216 -7.68423 -5.70765 -5.70250 -5.69343 -0.97140 -0.78574 -0.77895 -0.72997 -0.69651 -0.68336 -0.67547 -0.66033 -0.63008 -0.58855 -0.55790 -0.54658 -0.52917 -0.51763 -0.48225 -0.46130 -0.44082 -0.42666 -0.41578 -0.40614 -0.40308 -0.40116 -0.38832 -0.38103 -0.37657 -0.37406 -0.35909 -0.33994 -0.32935 -0.32744 -0.31771 -0.31344 -0.30361 -0.28235 -0.28111 -0.26992 -0.24977 -0.23132 -0.22593 -0.19441 -0.17991 -0.04399 -0.04117 -0.03787 -0.03097 0.00675 0.03987 0.04120 0.08421 0.08979 0.09311 0.09919 0.11827 0.12111 0.13294 0.13607 0.14036 0.14285 0.14817 0.15366 0.15986 0.16540 0.16682 0.17467 0.18998 0.19486 0.20483 0.21226 0.22803 0.23257 0.23961 0.25459 0.26443 0.27650 0.28189 0.28528 0.29237 0.29495 0.29912 0.31052 0.31401 0.33321 0.33464 0.33886 0.34476 0.35648 0.35978 0.36370 0.36761 0.37653 0.38561 0.38897 0.39234 0.40323 0.40557 0.40919 0.41355 0.41943 0.42428 0.42790 0.43049 0.43403 0.44457 0.45138 0.46667 0.48444 0.49148 0.51530 0.52682 0.54961 0.57893 0.59127 0.60528 0.61815 0.62207 0.62684 0.64580 0.64746 0.66532 0.67709 0.71747 0.73236 0.75274 0.77506 0.78729 0.79687 0.81883 0.85795 0.87508 0.91508 0.91833 0.93017 0.95135 0.96954 0.97158 0.98483 1.00389 1.02784 1.03827 1.04123 1.05120 1.07730 1.08191 1.10834 1.12516 1.13436 1.17284 1.18373 1.27697 1.28755 1.30383 1.32772 1.33329 1.46665 1.47972 1.77875 5.14231 5.16549 5.27761 7.45796 22.27754 22.31558 22.50855 22.51745 22.54813 22.55274 22.56907 22.60210 22.64033 22.66299 22.67882 22.69767 22.77359 22.78056 41.55448 191.71361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.191890 -0.265767 0.485946 -0.845567 -0.379122 -0.352536 0.323128 -0.349048 -0.349015 -0.161753 -0.169235 -0.246523 -0.252994 -0.213868 -0.241135 -0.538491 0.270737 0.270387 0.235019 0.239397 0.240703 0.251376 0.245304 0.240631 0.224551 0.227265 0.228888 0.220950 0.222662 0.246220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O C C C C C C C C C C C C C C 0.191890 -0.265767 0.485946 -0.304442 -0.144103 -0.113140 0.323128 -0.108345 -0.097639 -0.161753 0.076068 -0.005892 -0.028443 0.013397 -0.012247 0.151340 0.00000 -5.21057813e-01 -3.58814778e-01 -6.98863532e-01 3.02594330e+02 -8.63078375e+00 1.27103664e+02 -5.90625860e-01 2.46331225e+00 1.15485480e+02 -5.9754 -0.0011 0.0019 0.0022 3.1970 6.3056 14.8257 29.3987 40.5094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4418 28.9999 40.4848 57.9813 94.5855 121.7165 166.2556 177.4534 222.3996 237.7082 281.1509 336.9066 356.6858 401.0616 402.2952 413.3111 438.7943 469.6677 509.5104 529.4034 611.6343 632.7699 655.7165 673.8814 693.1972 714.3259 740.9784 746.5981 814.3918 820.4979 833.9524 842.6780 893.3971 902.3036 941.1201 963.4776 965.8749 983.5762 986.0889 987.9703 1003.4672 1019.4818 1072.6357 1082.3138 1097.4668 1113.7527 1139.5812 1157.4018 1172.1734 1179.8405 1192.1584 1220.8374 1235.1267 1241.7135 1306.1143 1312.3253 1374.6388 1385.8586 1420.7104 1427.9502 1437.9650 1459.2901 1466.9160 1468.3941 1473.3605 1503.7523 1582.1184 1584.8310 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