Gaussian 09 GINC-KIMIK2075 CBGUSER 000250781 EM64L-G09RevD.01 10-Feb-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 288.2187999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6127.inp" -scrdir="/scratch/" chk=000250781.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 000250781 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 16 14 14 14 14 12 12 12 12 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 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 6 7 9 7 8 10 9 33 34 7 35 11 24 25 12 26 27 13 13 14 15 16 17 28 18 29 19 30 20 31 21 32 22 36 22 37 23 38 23 39 40 41 1.217 1.495 1.4502 1.4089 1.4287 1.4931 1.4516 1.4064 1.0129 1.0145 1.2996 1.0145 1.5095 1.1256 1.1149 1.5096 1.1254 1.1117 1.3739 1.4339 1.4033 1.4018 1.4016 1.403 1.0878 1.3976 1.0886 1.3974 1.0931 1.3984 1.088 1.3965 1.0938 1.3986 1.089 1.3987 1.0897 1.3981 1.0887 1.3993 1.089 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 7 7 7 8 9 9 33 7 2 2 2 11 11 24 2 2 3 3 3 3 12 12 26 2 2 4 1 1 3 6 6 14 8 8 16 9 9 10 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 9 9 8 10 10 33 34 34 35 11 24 25 24 25 25 3 5 5 12 26 27 26 27 27 4 13 13 3 13 13 14 15 15 16 17 17 10 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 36 36 22 37 37 23 38 38 23 39 39 19 40 40 21 41 41 118.2651 121.1353 120.5483 118.1562 124.0618 117.6486 119.0917 115.8052 112.8831 120.4029 112.748 109.1769 108.2398 108.5548 112.2563 105.5882 115.3787 116.8071 127.8041 112.35 107.3398 109.5386 109.0021 112.2984 105.9925 118.1937 120.8547 120.8368 117.3513 128.0358 114.6129 119.6505 120.4997 119.8266 120.458 119.6447 119.882 123.1057 121.9695 114.9117 119.9493 120.4743 119.5664 119.9625 119.7917 120.2409 119.8892 120.5881 119.52 119.9789 119.5521 120.4675 120.1745 119.8602 119.9647 120.2037 119.7694 120.0259 120.2049 119.8066 119.9885 120.1452 119.8378 120.0166 119.8759 120.0661 120.0567 119.896 120.0661 120.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 7 10 10 10 7 7 8 8 33 33 34 34 35 35 2 2 24 24 25 25 3 3 26 26 27 27 2 2 4 4 1 1 3 3 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 11 24 25 11 24 25 3 5 3 5 4 13 4 13 2 5 2 5 12 26 27 12 26 27 1 13 1 13 2 13 2 13 2 3 14 15 14 15 14 15 16 17 16 17 16 17 10 28 10 28 9 28 9 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 22 36 22 36 22 37 22 37 23 38 23 38 23 39 23 39 19 40 19 40 18 40 18 40 21 41 21 41 20 41 20 41 105.0995 -15.6409 -130.1081 -72.3101 166.9496 52.4823 169.3615 -9.5747 -13.2131 167.8507 -0.5944 -176.7317 -177.9451 5.9176 -170.9218 7.8764 13.3825 -167.8192 -78.0379 162.1483 47.4988 97.9371 -21.8767 -136.5262 174.2139 -5.7483 -1.502 178.5359 32.7871 -151.0749 172.5448 -11.3172 -178.8468 2.3697 128.1959 -53.5553 -110.7088 67.54 5.6274 -176.1238 119.7423 -61.6848 -121.4151 57.1579 -4.2751 174.2979 2.5053 -178.877 -173.5296 5.0882 177.3638 -1.3433 -2.6788 178.614 178.9497 0.1053 0.689 -178.1553 -179.2205 -0.023 -0.9749 178.2227 179.1214 -0.2834 0.5518 -178.853 -179.2912 0.2509 -0.7099 178.8322 0.0767 -179.6591 178.9316 -0.8043 0.4967 -179.8781 -178.6972 0.928 -0.0263 179.9949 179.3849 -0.5938 0.3422 -179.8952 -179.1957 0.5669 -0.557 179.8565 179.1786 -0.4079 0.27 179.8565 -179.3544 0.2322 -0.3424 179.8686 179.6364 -0.1527 0.1839 179.9731 -179.5782 0.2109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13288 LenP2D= 41993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00498 0.00571 0.00761 0.00897 0.00992 0.01060 0.01228 0.01354 0.01504 0.01513 0.01646 0.01890 0.02015 0.02041 0.02078 0.02083 0.02090 0.02093 0.02098 0.02104 0.02106 0.02106 0.02107 0.02111 0.02112 0.02113 0.02116 0.02117 0.02123 0.02283 0.02758 0.02781 0.04091 0.05116 0.05406 0.06138 0.06397 0.10192 0.10540 0.13402 0.13430 0.15026 0.15881 0.15948 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16019 0.16022 0.16114 0.21990 0.21998 0.22000 0.22022 0.22389 0.22651 0.23237 0.23401 0.23704 0.23863 0.24496 0.24944 0.25006 0.25060 0.25468 0.28745 0.29631 0.31072 0.31305 0.31762 0.32058 0.32168 0.32474 0.32812 0.33286 0.34413 0.34461 0.34856 0.34925 0.34933 0.34963 0.34972 0.35008 0.35036 0.35074 0.35296 0.35926 0.36830 0.38532 0.39886 0.41632 0.41666 0.41699 0.41730 0.43176 0.43680 0.45226 0.45257 0.45324 0.45523 0.45599 0.45728 0.45802 0.45876 0.46048 0.46112 0.48547 0.49389 0.52768 0.65076 0.86504 RFO step: Lambda=-9.02677771D-08. 1 2 0.00132893 0.00000069 0.00000046 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.40643 2.80951 2.70810 2.63842 2.66512 2.79881 2.74649 2.61729 1.92780 1.92172 2.48038 1.94716 2.88232 2.08969 2.09090 2.88342 2.09059 2.09226 2.63164 2.71097 2.67973 2.68107 2.67693 2.67935 2.06066 2.67374 2.07582 2.66640 2.07089 2.67203 2.07553 2.66721 2.07119 2.67014 2.07070 2.67608 2.07068 2.67050 2.07083 2.67497 2.07121 2.07039 2.07065 2.04231 2.11488 2.12488 2.06241 2.17931 2.04079 2.11048 2.05248 2.05703 2.00940 1.99616 1.81571 1.89797 1.91325 1.93181 1.90416 2.01798 2.04520 2.21978 1.99821 1.81887 1.90696 1.91350 1.92894 1.89203 2.03988 2.11194 2.13107 2.08169 2.19506 2.00630 2.10101 2.10314 2.07856 2.10253 2.10207 2.07770 2.12235 2.10965 2.05115 2.10496 2.08833 2.08971 2.10000 2.08072 2.10239 2.10576 2.08821 2.08919 2.10122 2.08317 2.09875 2.09387 2.09281 2.09651 2.10042 2.09039 2.09236 2.09449 2.09271 2.09598 2.09961 2.09098 2.09258 2.08855 2.09730 2.09733 2.08758 2.09771 2.09789 1.97774 -0.10883 -2.13634 -1.21386 2.98275 0.95524 3.00001 -0.12052 -0.09126 3.07139 0.07976 -3.03617 -3.11423 0.05303 -3.03515 0.08292 0.06574 -3.09936 -1.23750 2.95558 0.93638 1.94154 -0.14857 -2.16776 3.12369 -0.00144 -0.05814 3.09991 0.41619 -2.75137 -3.10774 0.00788 -3.08552 0.07990 2.32480 -0.85039 -1.92742 1.18058 0.17384 -3.00135 2.35374 -0.83343 -1.89303 1.20298 0.19155 -2.99562 0.01824 -3.11340 -3.09633 0.05521 3.11671 -0.03451 -0.04258 3.08939 3.10834 -0.01270 -0.00013 -3.12116 -3.11239 0.01625 -0.00397 3.12467 3.10011 -0.03478 0.00346 -3.13142 -3.10254 0.02921 -0.00588 3.12587 0.00565 -3.13627 3.12666 -0.01526 0.00256 3.13792 -3.12591 0.00945 0.00163 3.13976 3.13651 -0.00854 0.00323 3.13838 -3.12843 0.00672 -0.00704 3.13847 3.13488 -0.00280 0.00298 3.14065 -3.13238 0.00529 -0.00432 3.13919 3.14073 0.00106 0.00191 3.14159 -3.13323 0.00644 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 -0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00007 0.00007 0.00008 -0.00020 0.00012 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00008 -0.00007 0.00000 0.00006 0.00003 -0.00005 0.00004 0.00002 -0.00008 0.00006 -0.00012 0.00010 0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00025 0.00021 0.00011 0.00019 0.00014 0.00004 -0.00005 -0.00007 0.00002 0.00000 -0.00033 0.00006 -0.00039 -0.00001 0.00038 0.00040 0.00005 0.00007 -0.00005 -0.00010 -0.00001 0.00026 0.00020 0.00029 0.00108 -0.00013 0.00075 -0.00045 0.00109 0.00071 0.00074 0.00035 0.00003 0.00000 -0.00085 -0.00068 -0.00082 -0.00065 -0.00062 -0.00046 0.00179 0.00142 0.00185 0.00149 0.00178 0.00142 -0.00008 -0.00020 0.00033 0.00021 -0.00116 -0.00104 0.00014 0.00026 0.00019 0.00017 0.00002 0.00001 -0.00019 -0.00018 -0.00003 -0.00001 -0.00032 -0.00043 0.00004 -0.00008 0.00032 0.00030 -0.00005 -0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00011 0.00009 0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00006 0.00000 0.00003 0.00010 -0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00011 0.00015 -0.00001 0.00000 -0.00001 -0.00013 -0.00017 0.00007 -0.00008 0.00008 0.00008 0.00003 0.00008 -0.00012 0.00004 -0.00005 0.00007 -0.00008 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00007 0.00006 0.00001 -0.00005 0.00004 -0.00007 0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00076 0.00071 0.00068 0.00051 0.00046 0.00043 -0.00019 0.00002 0.00006 0.00027 0.00003 0.00002 -0.00024 -0.00024 0.00052 0.00028 0.00039 0.00015 0.00038 0.00031 0.00032 0.00050 0.00043 0.00044 0.00105 -0.00063 0.00093 -0.00075 0.00076 0.00076 0.00069 0.00069 -0.00015 0.00009 -0.00052 -0.00043 -0.00049 -0.00039 -0.00035 -0.00026 0.00098 0.00080 0.00106 0.00088 0.00110 0.00092 -0.00003 -0.00001 -0.00003 -0.00001 -0.00138 -0.00140 0.00043 0.00041 0.00015 0.00015 0.00006 0.00007 -0.00015 -0.00011 -0.00006 -0.00002 -0.00018 -0.00027 0.00000 -0.00009 0.00018 0.00014 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00009 0.00008 0.00000 -0.00002 0.00005 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 2.40646 2.80961 2.70805 2.63840 2.66512 2.79884 2.74646 2.61733 1.92778 1.92170 2.48044 1.94716 2.88232 2.08969 2.09090 2.88345 2.09065 2.09224 2.63163 2.71092 2.67969 2.68104 2.67691 2.67931 2.06064 2.67372 2.07581 2.66636 2.07088 2.67200 2.07548 2.66718 2.07117 2.67010 2.07068 2.67607 2.07067 2.67047 2.07082 2.67493 2.07119 2.07037 2.07064 2.04230 2.11490 2.12486 2.06236 2.17921 2.04094 2.11047 2.05248 2.05702 2.00926 1.99599 1.81577 1.89790 1.91333 1.93189 1.90419 2.01806 2.04508 2.21982 1.99816 1.81894 1.90688 1.91354 1.92897 1.89203 2.03990 2.11193 2.13106 2.08172 2.19500 2.00636 2.10102 2.10309 2.07860 2.10246 2.10212 2.07771 2.12236 2.10961 2.05117 2.10493 2.08837 2.08970 2.09997 2.08072 2.10242 2.10574 2.08822 2.08921 2.10121 2.08321 2.09872 2.09387 2.09281 2.09651 2.10041 2.09040 2.09235 2.09450 2.09272 2.09596 2.09961 2.09098 2.09258 2.08856 2.09729 2.09732 2.08758 2.09771 2.09789 1.97851 -0.10811 -2.13566 -1.21335 2.98321 0.95567 2.99982 -0.12050 -0.09120 3.07166 0.07979 -3.03614 -3.11446 0.05279 -3.03463 0.08320 0.06614 -3.09921 -1.23712 2.95589 0.93670 1.94204 -0.14813 -2.16733 3.12474 -0.00207 -0.05721 3.09916 0.41695 -2.75060 -3.10705 0.00857 -3.08567 0.08000 2.32428 -0.85082 -1.92790 1.18018 0.17349 -3.00161 2.35472 -0.83263 -1.89197 1.20387 0.19265 -2.99470 0.01822 -3.11341 -3.09636 0.05520 3.11533 -0.03590 -0.04215 3.08980 3.10849 -0.01254 -0.00007 -3.12109 -3.11254 0.01614 -0.00403 3.12465 3.09993 -0.03505 0.00346 -3.13151 -3.10236 0.02935 -0.00588 3.12583 0.00563 -3.13630 3.12664 -0.01529 0.00258 3.13796 -3.12594 0.00945 0.00163 3.13976 3.13660 -0.00846 0.00323 3.13836 -3.12838 0.00674 -0.00707 3.13848 3.13486 -0.00278 0.00300 3.14064 -3.13237 0.00526 -0.00432 3.13921 3.14074 0.00108 0.00191 3.14157 -3.13321 0.00645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.005051 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.859366e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 6 7 9 7 8 10 9 33 34 7 35 11 24 25 12 26 27 13 13 14 15 16 17 28 18 29 19 30 20 31 21 32 22 36 22 37 23 38 23 39 40 41 1.2734 1.4867 1.4331 1.3962 1.4103 1.4811 1.4534 1.385 1.0201 1.0169 1.3126 1.0304 1.5253 1.1058 1.1065 1.5258 1.1063 1.1072 1.3926 1.4346 1.4181 1.4188 1.4166 1.4178 1.0905 1.4149 1.0985 1.411 1.0959 1.414 1.0983 1.4114 1.096 1.413 1.0958 1.4161 1.0958 1.4132 1.0958 1.4155 1.096 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 7 7 7 8 9 9 33 7 2 2 2 11 11 24 2 2 3 3 3 3 12 12 26 2 2 4 1 1 3 6 6 14 8 8 16 9 9 10 11 11 18 11 11 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 9 9 8 10 10 33 34 34 35 11 24 25 24 25 25 3 5 5 12 26 27 26 27 27 4 13 13 3 13 13 14 15 15 16 17 17 10 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 36 36 22 37 37 23 38 38 23 39 39 19 40 40 21 41 41 117.0159 121.1734 121.7464 118.1673 124.8654 116.9288 120.9218 117.5985 117.8592 115.13 114.3716 104.0323 108.7459 109.6211 110.6844 109.1004 115.6218 117.1811 127.1843 114.489 104.2135 109.2605 109.6353 110.5203 108.4053 116.8764 121.0054 122.1012 119.2718 125.7679 114.9528 120.3789 120.5012 119.0924 120.4663 120.4399 119.0432 121.6015 120.8741 117.522 120.6051 119.6527 119.7318 120.3213 119.2163 120.4582 120.6514 119.6457 119.7019 120.391 119.3571 120.2494 119.9698 119.909 120.1213 120.3449 119.7706 119.8835 120.0052 119.9037 120.0909 120.2987 119.8043 119.896 119.6651 120.1664 120.1682 119.6096 120.1901 120.2002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 7 10 10 10 7 7 8 8 33 33 34 34 35 35 2 2 24 24 25 25 3 3 26 26 27 27 2 2 4 4 1 1 3 3 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 11 24 25 11 24 25 3 5 3 5 4 13 4 13 2 5 2 5 12 26 27 12 26 27 1 13 1 13 2 13 2 13 2 3 14 15 14 15 14 15 16 17 16 17 16 17 10 28 10 28 9 28 9 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 22 36 22 36 22 37 22 37 23 38 23 38 23 39 23 39 19 40 19 40 18 40 18 40 21 41 21 41 20 41 20 113.3164 -6.2354 -122.4033 -69.5491 170.8991 54.7313 171.8881 -6.9052 -5.2288 175.9779 4.5701 -173.9596 -178.432 3.0384 -173.9014 4.7512 3.7669 -177.5805 -70.9037 169.342 53.6507 111.2421 -8.5122 -124.2036 178.9743 -0.0824 -3.3312 177.612 23.8461 -157.6416 -178.0605 0.4517 -176.7875 4.5782 133.2013 -48.7238 -110.4329 67.642 9.9603 -171.9649 134.8593 -47.7522 -108.4628 68.9258 10.9751 -171.6363 1.0453 -178.3847 -177.4064 3.1635 178.5745 -1.977 -2.4395 177.0089 178.0946 -0.7275 -0.0072 -178.8293 -178.3267 0.9309 -0.2273 179.0303 177.623 -1.9925 0.1983 -179.4172 -177.7622 1.6737 -0.3368 179.0991 0.3235 -179.6953 179.1446 -0.8741 0.1466 179.7899 -179.1017 0.5416 0.0934 179.8953 179.7086 -0.4895 0.185 179.816 -179.2459 0.3851 -0.4036 179.8209 179.6152 -0.1603 0.1707 179.9461 -179.4722 0.3033 -0.2478 179.8622 179.9507 0.0607 0.1097 179.9997 -179.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.093622 0.000000 2.282894 2.433124 0.000000 4.797288 2.415599 4.198059 0.000000 4.720427 2.343480 2.450728 4.750071 0.000000 5.585195 1.494976 3.796858 2.846648 2.756450 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1.401598 5.839589 8.162063 6.161789 0.000000 3.322099 5.036715 3.078385 6.593844 4.265192 6.262916 3.925004 2.518396 5.276127 3.474359 6.692665 1.402952 4.612555 8.016680 6.072232 2.427366 0.000000 8.434762 4.797110 7.031366 4.492734 5.926630 3.804442 5.866768 8.294118 5.084178 7.281466 2.425048 8.521795 6.323015 1.397584 2.798336 8.927762 8.696623 0.000000 7.513762 4.360780 6.012597 4.916588 4.783553 3.810368 4.921092 7.044231 4.885720 6.457082 2.423728 6.889928 5.867463 2.797798 1.397378 7.150004 6.947964 2.420978 0.000000 5.833378 6.336175 4.747413 8.402184 4.553540 7.135038 5.004671 3.810376 7.089847 5.743947 7.486337 2.423518 6.825302 8.869818 6.665212 1.398403 2.797456 9.463133 7.442258 0.000000 4.628217 6.106993 4.383115 7.645766 5.147987 7.206834 5.023065 3.803459 6.394659 4.791062 7.423456 2.424113 5.810667 8.733150 6.579464 2.799083 1.396469 9.242488 7.245608 2.421346 0.000000 8.449547 5.091966 7.041104 5.115339 5.868554 4.310475 5.919713 8.191388 5.450192 7.355464 2.801161 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0.50359 0.23386 0.51937 0.24836 0.51847 0.24732 0.51983 0.25080 0.51927 0.24991 0.51888 0.24581 0.51956 0.24822 -4.1140 1.4372 -0.5649 4.3942 -124.0575 -134.7368 -127.1056 16.5334 11.8716 -2.3820 4.5758 -6.1035 1.5277 16.5334 11.8716 -2.3820 -111.0504 51.7507 -5.5561 -19.9120 26.0510 -21.2243 10.2972 -3.7948 -18.7388 -9.4068 -7296.8577 -2570.0505 -981.2715 72.6543 -252.5079 77.9591 -46.8534 -326.8171 -11.8234 -1605.1253 -1329.9086 -520.7099 -107.5329 13.5713 35.8531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.135296 0.000000 2.354534 2.406369 0.000000 4.838147 2.369805 4.164494 0.000000 4.792769 2.344136 2.439137 4.710931 0.000000 5.615698 1.486729 3.754348 2.793916 2.716649 0.000000 3.667514 1.433063 1.410319 3.705311 1.312561 2.489901 0.000000 2.755666 3.765344 1.481067 5.643434 2.915966 4.959920 2.480839 0.000000 3.658548 1.396192 2.781087 1.385013 3.632707 2.511706 2.471546 4.260596 0.000000 1.273430 2.863741 1.453381 3.745677 3.770295 4.345680 2.538657 2.501117 2.468020 0.000000 6.491379 2.531456 4.764830 3.072485 3.694987 1.525256 3.552614 5.991683 3.202580 5.237182 0.000000 3.732919 4.506646 2.528888 6.477680 3.227847 5.564655 3.173138 1.525842 5.128534 3.548765 6.325467 0.000000 2.411482 2.427312 2.435067 2.430550 4.176743 3.791455 2.868394 3.783747 1.392605 1.434585 4.516249 4.749556 0.000000 7.641324 3.708767 6.059143 3.508717 5.018506 2.554389 4.873206 7.336552 4.108581 6.390870 1.418053 7.735709 5.472902 0.000000 6.511497 3.052409 4.811106 3.814434 3.766423 2.556552 3.715581 5.909907 3.710047 5.340525 1.418759 5.913369 4.796228 2.445441 0.000000 5.053600 5.483518 3.714476 7.635489 3.691826 6.317509 4.078707 2.554747 6.306282 4.877355 7.085858 1.416571 6.062885 8.489427 6.649521 0.000000 3.796258 4.784245 3.043715 6.461758 3.942583 5.893818 3.695354 2.555507 5.197828 3.690254 6.365050 1.417849 4.740870 7.761285 5.705840 2.442761 0.000000 8.646070 4.892892 7.144587 4.499623 6.096141 3.857987 5.997192 8.403873 5.190584 7.431555 2.460840 8.632545 6.482333 1.414881 2.828310 9.371198 8.482393 0.000000 7.658940 4.409407 6.115684 4.734500 5.110345 3.853705 5.095344 7.186598 4.873741 6.543299 2.454604 7.041132 5.914698 2.820670 1.411000 7.739751 6.648310 2.445928 0.000000 6.127316 6.502631 4.898201 8.617792 4.678743 7.244484 5.167278 3.857542 7.335869 5.993061 7.797356 2.459335 7.124269 9.195012 7.142268 1.413980 2.825855 9.921316 8.052547 0.000000 5.135502 5.919460 4.406149 7.591982 4.874174 6.872929 4.865071 3.853870 6.402630 5.069123 7.143214 2.455039 6.034048 8.522058 6.267470 2.819675 1.411426 9.081218 7.004487 2.444893 0.000000 8.654430 5.177553 7.170380 5.030278 6.137421 4.367604 6.091242 8.340812 5.512688 7.498472 2.842692 8.331792 6.674016 2.448625 2.452605 9.043100 7.996686 1.412978 1.416122 9.413754 8.408267 0.000000 6.165054 6.693097 5.180322 8.600406 5.193921 7.494537 5.499578 4.368096 7.379717 6.075468 7.824028 2.842864 7.114775 9.210471 6.967176 2.448443 2.451895 9.785251 7.707607 1.413165 1.415533 9.113837 0.000000 5.947204 2.056805 3.809227 3.856443 2.094963 1.105815 2.417782 4.755207 3.353683 4.720646 2.163789 5.248710 4.473632 3.209793 2.908200 5.777327 5.753103 4.431427 4.213675 6.679875 6.654046 4.837618 7.077497 0.000000 6.012396 2.119415 4.349525 2.717744 3.529457 1.106456 3.221451 5.578462 2.767447 4.768784 2.177811 6.382204 4.061707 2.647149 3.467158 7.141186 6.802692 4.058873 4.630397 8.161192 7.861744 4.870669 8.487695 1.802169 0.000000 2.150528 4.447653 2.054766 6.007544 3.970321 5.765035 3.341472 1.106295 4.643146 2.427551 6.805695 2.164843 3.849565 8.112629 6.747246 3.197639 2.916685 9.183856 7.997507 4.419621 4.217305 9.134812 4.832967 5.686145 6.292114 0.000000 3.569691 4.039280 2.121609 6.059962 2.833491 5.034199 2.721775 1.107177 4.719051 3.250647 6.226791 2.176791 4.418501 7.529347 6.304791 2.647386 3.465049 8.683349 7.640869 4.058194 4.629908 8.734509 4.870806 4.654428 5.544859 1.795327 0.000000 2.683834 3.418117 3.424531 2.699269 5.265533 4.673962 3.957972 4.659439 2.164939 2.166301 5.253939 5.609004 1.090454 6.049651 5.532828 6.968586 5.464175 6.964676 6.513251 7.995412 6.719804 7.170488 7.890940 5.456329 4.825647 4.529052 5.339151 0.000000 7.921418 3.987039 6.389643 3.576054 5.396460 2.756667 5.218222 7.684042 4.313690 6.671414 2.181478 8.257761 5.695135 1.098479 3.441579 9.006719 8.417766 2.179482 3.919045 9.824349 9.282277 3.442090 9.952562 3.418382 2.389184 8.422757 7.770349 6.229634 0.000000 5.851419 2.819610 4.079981 4.086398 3.086273 2.751230 3.082314 5.038457 3.605655 4.746271 2.175221 4.892039 4.472671 3.436064 1.095865 5.618819 4.649882 3.924077 2.181623 6.073483 5.184173 3.447796 5.876874 2.891486 3.815487 5.899115 5.494824 5.299261 4.343481 0.000000 5.434772 5.701713 3.993669 7.934478 3.747382 6.438416 4.272466 2.757449 6.608329 5.233123 7.368861 2.179941 6.422956 8.734095 7.108965 1.098322 3.439006 9.713174 8.278726 2.178219 3.917978 9.514485 3.441558 5.789866 7.154796 3.404260 2.389520 7.365343 9.143076 6.146739 0.000000 3.114317 4.442016 2.803388 5.789692 4.176203 5.679405 3.597110 2.752099 4.579982 3.043274 6.089358 2.176069 3.978028 7.434510 5.462114 3.434665 1.096027 8.134765 6.376542 3.921820 2.179910 7.672946 3.445925 5.747213 6.541738 2.912974 3.815362 4.577203 8.085116 4.484875 4.342652 0.000000 5.707680 2.603230 4.746812 1.020147 4.812003 2.490149 4.020957 6.209153 2.100253 4.552904 2.359804 6.912701 3.329545 2.545478 3.233091 7.981978 6.875580 3.501557 4.021994 8.886015 7.901688 4.137016 8.851447 3.594647 2.414450 6.704054 6.577711 3.671912 2.662774 3.754349 8.283600 6.275921 0.000000 4.954419 3.285311 4.751423 1.016928 5.620812 3.808983 4.524733 6.211826 2.063348 4.038751 4.001572 7.089152 2.611086 4.279363 4.653109 8.324974 6.983465 5.119180 5.428167 9.310557 8.127996 5.637260 9.225072 4.868158 3.652553 6.421320 6.696934 2.445777 4.291431 4.926829 8.658270 6.199128 1.744825 0.000000 4.875601 3.263892 2.610772 5.622374 1.030393 3.746883 1.983237 2.519888 4.446472 4.056192 4.670389 2.564895 4.755949 6.009015 4.579468 2.752267 3.501080 7.032787 5.854424 3.768593 4.341264 6.970465 4.456475 3.068597 4.535021 3.623198 2.318641 5.831356 6.411982 3.763585 2.743839 3.980657 5.789640 6.486200 0.000000 9.570395 5.821465 8.132543 5.172527 7.094470 4.732143 6.987833 9.419820 6.028594 8.358971 3.451086 9.702016 7.327453 2.179153 3.924061 10.439560 9.566446 1.095767 3.441012 11.003769 10.174005 2.179720 10.878366 5.313468 4.740037 10.181594 9.668225 7.730010 2.506081 5.019796 10.750605 9.196008 4.154707 5.681628 8.047400 0.000000 7.941246 5.092907 6.476778 5.536370 5.544096 4.729137 5.576459 7.420881 5.542933 6.919270 3.445318 7.060686 6.422158 3.916417 2.174163 7.708704 6.499527 3.438889 1.095758 7.837764 6.646681 2.179988 7.333684 4.991637 5.597239 8.216714 7.956017 7.000234 5.014764 2.510605 8.352597 6.266620 4.924593 6.174073 6.149338 4.347051 0.000000 7.126367 7.353266 5.828624 9.546576 5.349755 7.976561 6.002259 4.731693 8.274781 6.988060 8.540364 3.449429 8.123354 9.911834 7.902920 2.178343 3.921683 10.629249 8.783311 1.095838 3.439984 10.123235 2.179621 7.304077 8.873513 5.298864 4.739257 9.022528 10.522625 6.862766 2.504524 5.017640 9.773149 10.278778 4.384850 11.697190 8.554523 0.000000 5.563196 6.424449 5.087025 7.853297 5.657316 7.375876 5.540803 4.729053 6.764488 5.541121 7.461494 3.445894 6.367569 8.785292 6.457351 3.915698 2.175140 9.205475 7.013938 3.438465 1.096037 8.411177 2.179823 7.268929 8.386016 4.998543 5.596644 6.934995 9.615481 5.420167 5.013991 2.508351 8.139264 8.311977 5.247478 10.283075 6.526957 4.346696 0.000000 9.582408 6.243302 8.171930 5.977702 7.157386 5.463172 7.130478 9.318866 6.516099 8.463303 3.938294 9.221869 7.625914 3.442705 3.444820 9.911232 8.790074 2.180068 2.182920 10.179575 9.086424 1.095603 9.785787 5.910269 5.946288 10.101875 9.749355 8.056023 4.348036 4.353116 10.429651 8.459450 5.087461 6.493907 7.950312 2.513424 2.512662 10.869543 8.990934 0.000000 7.183171 7.650986 6.246942 9.518286 6.137354 8.377390 6.506076 5.463787 8.343438 7.112830 8.583754 3.938606 8.107939 9.937464 7.620065 3.442612 3.444705 10.402711 8.214778 2.180607 2.182848 9.623014 1.095743 7.942358 9.402471 5.905236 5.946539 8.856728 10.734865 6.551438 4.347460 4.351442 9.716964 10.140294 5.412149 11.486892 7.719056 2.513606 2.513021 10.206399 0.000000 0.4045805 0.1604174 0.1319273 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= 258 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13200 LenP2D= 41762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -989.191914604311 -988.970394334995 0.221520269316 -989.485953718148 -0.515559383154 -989.541842226466 -0.055888508318 -989.634659321902 -0.092817095436 -989.646877819738 -0.012218497836 -989.648327827870 -0.001450008132 -989.648499777311 -0.000171949440 -989.648523630947 -0.000023853637 -989.648548660839 -0.000025029892 -989.648555276108 -0.000006615268 -989.648552762076 0.000002514032 -989.648556157180 -0.000003395104 -989.648556249017 -0.000000091837 -989.648556252072 -0.000000003055 -989.648556252141 -0.000000000070 -989.648556252168 -0.000000000026 -989.648556252161 0.000000000006 -989.648556252 18 9.853515437733e+02 -5.969934464765e+03 2.161728593836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61855507e+00 5.65443916e-01 -2.22234430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 7 6 6 6 6 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 1 1 1 1 0.064931332 -0.034656482 -0.030300259 0.005399990 -0.002104044 0.000474042 -0.012933093 0.006322403 0.010373281 0.009450371 0.008215037 0.003483332 -0.015625191 0.002542620 0.004155769 0.004160517 -0.004726043 0.014691512 0.003862744 -0.009051695 -0.006858208 0.001949784 -0.014672188 0.001228354 -0.016283304 0.002532503 0.008903994 -0.053576501 0.030219855 0.030650254 -0.000490142 -0.008854213 0.006697219 -0.002107726 -0.007254536 0.007860488 0.011818573 -0.006546699 -0.007995876 -0.002475072 -0.003078849 0.000596322 0.011224585 0.003514742 0.000287241 0.000061015 0.001058998 0.002442286 -0.001645127 -0.006743155 -0.008246493 -0.011492307 0.000175126 -0.003050558 0.006106549 0.007258723 -0.002637341 0.002275705 0.008741958 0.006852664 0.001663394 0.000157648 -0.009438248 -0.006473032 0.006787045 -0.006273105 0.004263306 0.009148174 -0.002999205 0.006879919 -0.006479447 -0.013871881 0.002132517 0.003107435 -0.005067186 -0.011982324 0.007250156 -0.001203121 -0.002838064 0.002692526 -0.003805196 -0.003268220 -0.001350606 -0.002273804 -0.002307403 -0.005498128 0.002875478 0.001254843 -0.001281783 0.001050138 -0.001570137 -0.001775807 0.006738337 -0.000235646 -0.001090454 -0.000024568 -0.006323421 0.006866992 0.004638464 0.003234555 -0.006490992 -0.001977867 0.011624824 0.000110988 0.000588866 -0.004590186 -0.000463908 -0.001246732 0.001921560 0.003338648 -0.001383441 0.000955277 0.003989131 0.002928006 0.001295067 0.000467115 -0.004479798 -0.002458183 0.003060658 -0.002777456 0.002208653 0.004560550 -0.001605702 0.064931332 0.011183667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.663298948565 -989.663326743800 -0.000027795235 -989.663326062956 0.000000680844 -989.663326920807 -0.000000857851 -989.663326931033 -0.000000010226 -989.663326938447 -0.000000007414 -989.663326938948 -0.000000000501 -989.663326939021 -0.000000000073 -989.663326938977 0.000000000044 -989.663326939 9 9.847149204011e+02 -5.941552593447e+03 2.147776495801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 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 -18.721937 -14.060847 -14.043959 -14.033198 -13.968019 -10.015089 -10.008167 -9.994030 -9.944726 -9.936050 -9.929907 -9.920631 -9.920297 -9.918167 -9.917737 -9.917690 -9.914139 -9.907829 -9.907359 -9.906536 -9.906116 -9.902787 -9.893055 -0.950328 -0.924194 -0.878204 -0.835891 -0.796026 -0.790564 -0.777168 -0.728490 -0.700497 -0.688971 -0.686627 -0.674475 -0.642650 -0.635113 -0.594897 -0.572970 -0.560074 -0.549101 -0.544761 -0.533351 -0.521716 -0.490321 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22.777136 31.466395 31.502622 31.553093 31.567535 41.589509 29.117562 22.045115 22.045047 22.045910 22.046979 15.959419 15.958008 15.957474 15.956297 15.956647 15.955028 15.954900 15.955735 15.956014 15.955885 15.955359 15.954478 15.955709 15.955006 15.955749 15.956309 15.954555 15.952770 1.984017 2.268660 1.993592 2.026115 2.031875 1.505971 1.510446 1.543367 1.626111 1.725393 1.614239 1.608279 1.684318 1.682162 1.600485 1.798946 1.434090 1.426190 1.483148 1.484461 1.501857 1.493475 1.243520 1.138296 1.238940 1.393546 1.418151 1.504749 1.359383 1.359687 1.442996 1.302677 1.329139 1.253476 1.240511 1.299483 1.210061 1.306605 1.282858 1.529638 1.860693 1.479050 1.286726 1.287718 1.143401 1.445763 1.373806 1.453198 1.369309 1.450267 1.206936 1.506528 1.368087 1.357967 1.529411 1.902546 2.295062 1.654128 1.414014 1.405605 1.956964 1.382370 1.507077 1.932443 1.425900 1.785918 1.799899 1.576276 1.245849 1.603576 1.518381 1.341080 1.567945 1.291170 1.617225 1.245820 1.606046 1.233525 1.262589 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2.942512 2.944969 2.978776 3.019521 2.779668 2.862248 2.756725 2.745321 2.732517 2.777794 2.705018 2.667718 2.655463 2.691289 3.007663 2.928284 2.880971 2.960354 3.014898 2.775298 2.860598 2.759813 3.206966 3.506395 3.201507 3.056091 3.380464 3.676287 3.974852 5.202163 57.407357 57.406509 57.403338 57.398946 57.408011 57.404525 57.406748 57.406479 57.406304 57.402225 57.402023 57.386551 57.386209 57.396773 57.396940 57.394050 57.381797 57.381941 80.070127 80.073018 80.071698 80.067652 105.842568 9.847149204011D+02 PT6321.500S 2018-02-10T05:05:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N C C C C 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 H H H H -0.254132 -0.233371 -0.228480 -0.637404 -0.381807 -0.582476 0.204551 -0.632111 0.443518 0.234133 0.478555 0.524771 -0.512797 -0.480656 -0.354203 -0.439576 -0.360640 -0.227359 -0.234932 -0.239659 -0.239751 -0.244043 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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|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|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 -18.72194 -14.06085 -14.04396 -14.03320 -13.96802 -10.01509 -10.00817 -9.99403 -9.94473 -9.93605 -9.92991 -9.92063 -9.92030 -9.91817 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-0.000002460 0.000002131 -0.000000347 0.000009769 0.000005017 0.000000854 0.000007856 -0.000000969 -0.000007328 0.000006469 288.2187999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250781 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26580.inp" -scrdir="/scratch/" chk=000250781-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 000250781 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 16 14 14 14 14 12 12 12 12 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 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000051 0.074928 0.027047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.675756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.3978351543 266 624 266 81 81 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.135296 0.000000 2.354534 2.406369 0.000000 4.838147 2.369805 4.164493 0.000000 4.792769 2.344136 2.439137 4.710931 0.000000 5.615698 1.486728 3.754347 2.793916 2.716650 0.000000 3.667514 1.433064 1.410318 3.705311 1.312561 2.489902 0.000000 2.755666 3.765344 1.481067 5.643434 2.915966 4.959920 2.480839 0.000000 3.658548 1.396193 2.781087 1.385013 3.632708 2.511706 2.471547 4.260595 0.000000 1.273430 2.863741 1.453381 3.745677 3.770295 4.345680 2.538657 2.501117 2.468020 0.000000 6.491380 2.531455 4.764830 3.072484 3.694987 1.525257 3.552615 5.991683 3.202581 5.237182 0.000000 3.732919 4.506647 2.528889 6.477680 3.227847 5.564655 3.173138 1.525842 5.128535 3.548765 6.325468 0.000000 2.411482 2.427312 2.435066 2.430550 4.176743 3.791455 2.868394 3.783747 1.392605 1.434585 4.516249 4.749556 0.000000 7.641324 3.708766 6.059142 3.508717 5.018507 2.554389 4.873206 7.336552 4.108581 6.390870 1.418053 7.735709 5.472902 0.000000 6.511497 3.052408 4.811105 3.814434 3.766423 2.556552 3.715581 5.909906 3.710047 5.340524 1.418759 5.913369 4.796228 2.445442 0.000000 5.053601 5.483518 3.714477 7.635489 3.691826 6.317509 4.078707 2.554747 6.306282 4.877355 7.085858 1.416571 6.062885 8.489427 6.649521 0.000000 3.796259 4.784245 3.043715 6.461757 3.942582 5.893817 3.695353 2.555507 5.197827 3.690254 6.365049 1.417850 4.740870 7.761285 5.705839 2.442761 0.000000 8.646070 4.892892 7.144587 4.499623 6.096142 3.857988 5.997193 8.403874 5.190585 7.431555 2.460840 8.632546 6.482333 1.414882 2.828311 9.371199 8.482392 0.000000 7.658939 4.409406 6.115683 4.734500 5.110345 3.853705 5.095344 7.186598 4.873741 6.543299 2.454603 7.041133 5.914698 2.820670 1.411000 7.739751 6.648309 2.445929 0.000000 6.127316 6.502632 4.898202 8.617792 4.678743 7.244484 5.167277 3.857542 7.335869 5.993060 7.797357 2.459335 7.124269 9.195011 7.142267 1.413980 2.825855 9.921316 8.052547 0.000000 5.135502 5.919460 4.406150 7.591982 4.874174 6.872929 4.865071 3.853871 6.402631 5.069123 7.143214 2.455039 6.034048 8.522059 6.267470 2.819675 1.411426 9.081218 7.004487 2.444892 0.000000 8.654430 5.177553 7.170380 5.030278 6.137422 4.367604 6.091242 8.340812 5.512688 7.498472 2.842692 8.331793 6.674016 2.448626 2.452605 9.043100 7.996686 1.412978 1.416123 9.413754 8.408267 0.000000 6.165054 6.693098 5.180322 8.600406 5.193922 7.494537 5.499578 4.368096 7.379717 6.075468 7.824029 2.842864 7.114775 9.210472 6.967176 2.448443 2.451895 9.785252 7.707607 1.413165 1.415533 9.113837 0.000000 5.947205 2.056806 3.809227 3.856443 2.094964 1.105815 2.417783 4.755207 3.353684 4.720647 2.163789 5.248710 4.473632 3.209793 2.908199 5.777327 5.753103 4.431427 4.213674 6.679876 6.654046 4.837618 7.077498 0.000000 6.012396 2.119415 4.349525 2.717744 3.529457 1.106456 3.221451 5.578462 2.767448 4.768785 2.177812 6.382204 4.061707 2.647149 3.467159 7.141186 6.802692 4.058873 4.630397 8.161192 7.861744 4.870669 8.487696 1.802169 0.000000 2.150528 4.447654 2.054766 6.007543 3.970321 5.765034 3.341472 1.106295 4.643146 2.427550 6.805695 2.164843 3.849564 8.112628 6.747245 3.197639 2.916685 9.183856 7.997507 4.419621 4.217305 9.134812 4.832966 5.686146 6.292114 0.000000 3.569691 4.039281 2.121609 6.059963 2.833491 5.034199 2.721774 1.107176 4.719052 3.250647 6.226792 2.176790 4.418502 7.529347 6.304791 2.647385 3.465048 8.683350 7.640869 4.058194 4.629907 8.734509 4.870805 4.654428 5.544859 1.795327 0.000000 2.683834 3.418116 3.424530 2.699269 5.265532 4.673961 3.957971 4.659438 2.164938 2.166301 5.253939 5.609004 1.090453 6.049651 5.532828 6.968586 5.464175 6.964676 6.513251 7.995412 6.719805 7.170487 7.890940 5.456329 4.825647 4.529051 5.339151 0.000000 7.921418 3.987039 6.389643 3.576053 5.396461 2.756668 5.218223 7.684042 4.313691 6.671414 2.181478 8.257761 5.695136 1.098478 3.441579 9.006719 8.417766 2.179482 3.919044 9.824349 9.282277 3.442090 9.952563 3.418382 2.389184 8.422757 7.770350 6.229634 0.000000 5.851419 2.819609 4.079980 4.086397 3.086273 2.751229 3.082313 5.038456 3.605654 4.746271 2.175221 4.892039 4.472671 3.436064 1.095865 5.618819 4.649881 3.924077 2.181623 6.073483 5.184173 3.447796 5.876875 2.891485 3.815487 5.899114 5.494824 5.299260 4.343481 0.000000 5.434772 5.701714 3.993669 7.934478 3.747381 6.438416 4.272466 2.757449 6.608329 5.233123 7.368861 2.179940 6.422956 8.734095 7.108964 1.098321 3.439006 9.713174 8.278726 2.178219 3.917977 9.514486 3.441558 5.789867 7.154796 3.404261 2.389519 7.365343 9.143076 6.146739 0.000000 3.114317 4.442016 2.803389 5.789692 4.176203 5.679405 3.597109 2.752100 4.579982 3.043274 6.089358 2.176069 3.978028 7.434510 5.462113 3.434665 1.096027 8.134765 6.376541 3.921820 2.179911 7.672946 3.445925 5.747213 6.541738 2.912974 3.815362 4.577203 8.085116 4.484875 4.342653 0.000000 5.707680 2.603230 4.746811 1.020146 4.812003 2.490149 4.020958 6.209153 2.100253 4.552905 2.359803 6.912702 3.329545 2.545478 3.233091 7.981978 6.875580 3.501557 4.021994 8.886015 7.901689 4.137017 8.851447 3.594646 2.414450 6.704054 6.577711 3.671911 2.662774 3.754349 8.283600 6.275921 0.000000 4.954420 3.285310 4.751422 1.016929 5.620812 3.808983 4.524733 6.211826 2.063348 4.038752 4.001572 7.089152 2.611086 4.279362 4.653109 8.324974 6.983465 5.119180 5.428167 9.310557 8.127996 5.637260 9.225072 4.868158 3.652553 6.421320 6.696934 2.445778 4.291431 4.926828 8.658271 6.199128 1.744824 0.000000 4.875601 3.263892 2.610772 5.622373 1.030393 3.746883 1.983236 2.519887 4.446472 4.056192 4.670389 2.564895 4.755948 6.009015 4.579468 2.752266 3.501079 7.032787 5.854424 3.768593 4.341264 6.970465 4.456475 3.068597 4.535021 3.623198 2.318641 5.831355 6.411982 3.763585 2.743839 3.980656 5.789640 6.486199 0.000000 9.570396 5.821465 8.132543 5.172527 7.094471 4.732144 6.987834 9.419820 6.028595 8.358972 3.451087 9.702017 7.327454 2.179153 3.924062 10.439560 9.566446 1.095767 3.441013 11.003769 10.174006 2.179720 10.878366 5.313468 4.740037 10.181595 9.668226 7.730010 2.506081 5.019797 10.750605 9.196008 4.154708 5.681628 8.047401 0.000000 7.941246 5.092907 6.476778 5.536370 5.544097 4.729138 5.576460 7.420882 5.542934 6.919270 3.445319 7.060686 6.422158 3.916417 2.174164 7.708704 6.499527 3.438889 1.095759 7.837763 6.646681 2.179989 7.333685 4.991637 5.597240 8.216714 7.956017 7.000234 5.014764 2.510605 8.352597 6.266619 4.924594 6.174074 6.149338 4.347051 0.000000 7.126367 7.353266 5.828625 9.546576 5.349755 7.976561 6.002259 4.731693 8.274781 6.988060 8.540364 3.449429 8.123353 9.911833 7.902920 2.178343 3.921683 10.629249 8.783311 1.095838 3.439984 10.123235 2.179621 7.304077 8.873513 5.298864 4.739256 9.022528 10.522625 6.862766 2.504524 5.017640 9.773150 10.278778 4.384850 11.697190 8.554523 0.000000 5.563197 6.424449 5.087025 7.853297 5.657316 7.375875 5.540802 4.729054 6.764488 5.541121 7.461494 3.445894 6.367568 8.785292 6.457351 3.915698 2.175140 9.205475 7.013937 3.438464 1.096037 8.411176 2.179823 7.268929 8.386015 4.998543 5.596643 6.934995 9.615481 5.420166 5.013991 2.508351 8.139264 8.311977 5.247477 10.283075 6.526956 4.346696 0.000000 9.582408 6.243302 8.171930 5.977702 7.157386 5.463172 7.130478 9.318865 6.516099 8.463303 3.938294 9.221870 7.625913 3.442706 3.444820 9.911232 8.790073 2.180068 2.182920 10.179575 9.086424 1.095603 9.785787 5.910269 5.946289 10.101875 9.749355 8.056022 4.348036 4.353116 10.429651 8.459449 5.087462 6.493907 7.950312 2.513425 2.512662 10.869543 8.990933 0.000000 7.183172 7.650986 6.246943 9.518286 6.137354 8.377390 6.506076 5.463787 8.343439 7.112830 8.583755 3.938606 8.107939 9.937464 7.620065 3.442612 3.444706 10.402711 8.214778 2.180606 2.182848 9.623015 1.095743 7.942359 9.402471 5.905237 5.946538 8.856728 10.734866 6.551439 4.347459 4.351442 9.716965 10.140295 5.412148 11.486893 7.719056 2.513605 2.513022 10.206400 0.000000 C18H18N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,13,6,8,11,12,9,10,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:41O1NNNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3s5;s3;s2s4;s1s3;s6;s8;s9s10;s11;s11;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s6;s6;s8;s8;s13;s14;s15;s16;s17;s4;s4;s5;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4045805 0.1604173 0.1319273 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= 15225 NPrTT= 78352 LenC2= 13200 LenP2D= 41762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -989.218490314809 -988.912133936196 0.306356378612 -989.499606912345 -0.587472976149 -989.509060373647 -0.009453461302 -989.575385909236 -0.066325535588 -989.661704504192 -0.086318594956 -989.662474781582 -0.000770277391 -989.663226142767 -0.000751361185 -989.663287116714 -0.000060973947 -989.663298431848 -0.000011315134 -989.663290060951 0.000008370897 -989.663297833623 -0.000007772673 -989.663296160795 0.000001672828 -989.663298241899 -0.000002081104 -989.663298281184 -0.000000039286 -989.663298283186 -0.000000002001 -989.663298283344 -0.000000000158 -989.663298283381 -0.000000000037 -989.663298283383 -0.000000000002 -989.663298283 19 9.847150891434e+02 -5.941552679911e+03 2.147776457330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.22D+02 1.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.86D+02 2.63D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.51D-01 5.33D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.55D-04 1.30D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.63D-08 1.48D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.71D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.10D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.904 10.105 213.906 -7.600 2.653 176.794 486.548 13.750 409.104 -3.054 -8.876 374.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6292.200S 2018-02-10T05:31:31.000+01:00 -18.72194 -14.06086 -14.04395 -14.03321 -13.96802 -10.01509 -10.00819 -9.99404 -9.94473 -9.93604 -9.92990 -9.92062 -9.92029 -9.91816 -9.91773 -9.91768 -9.91413 -9.90782 -9.90735 -9.90653 -9.90611 -9.90278 -9.89308 -0.95033 -0.92420 -0.87821 -0.83590 -0.79603 -0.79055 -0.77716 -0.72849 -0.70050 -0.68898 -0.68662 -0.67447 -0.64265 -0.63512 -0.59490 -0.57297 -0.56007 -0.54910 -0.54476 -0.53335 -0.52172 -0.49033 -0.48336 -0.46903 -0.46277 -0.45024 -0.43389 -0.42925 -0.41941 -0.41564 -0.40708 -0.40386 -0.39871 -0.38591 -0.38482 -0.38078 -0.37269 -0.36825 -0.36019 -0.35053 -0.33873 -0.33337 -0.32811 -0.32579 -0.31625 -0.31297 -0.30984 -0.30306 -0.29877 -0.24419 -0.24016 -0.23315 -0.22982 -0.22504 -0.21448 -0.20848 -0.19455 -0.18014 -0.05345 -0.05242 -0.04467 -0.04006 -0.03782 -0.01631 0.04898 0.06306 0.07092 0.08198 0.08529 0.09027 0.09545 0.09739 0.10700 0.11231 0.11650 0.12249 0.12386 0.12927 0.13107 0.13513 0.13894 0.14353 0.14627 0.14859 0.15882 0.16205 0.16887 0.17841 0.17982 0.18902 0.20531 0.20782 0.21245 0.22113 0.22388 0.23029 0.23396 0.24185 0.24870 0.25389 0.26309 0.26664 0.27396 0.27979 0.28425 0.29071 0.29457 0.29730 0.30462 0.31107 0.31700 0.32104 0.32705 0.33059 0.33664 0.33833 0.34568 0.35290 0.35463 0.36005 0.36440 0.36826 0.37053 0.37177 0.37935 0.38272 0.39247 0.39485 0.39801 0.40112 0.40750 0.40930 0.41291 0.41598 0.42409 0.42951 0.44062 0.44282 0.45938 0.46376 0.46685 0.47447 0.48673 0.48712 0.49434 0.49974 0.50181 0.51187 0.51622 0.52928 0.54187 0.55171 0.55948 0.57985 0.59138 0.60497 0.60901 0.61899 0.62731 0.63066 0.63569 0.64371 0.64860 0.65752 0.68228 0.69386 0.70096 0.71073 0.71905 0.74105 0.74884 0.76466 0.77965 0.80433 0.83104 0.84727 0.85730 0.86888 0.87811 0.89635 0.90180 0.90826 0.92055 0.92272 0.93150 0.94191 0.94690 0.96972 0.98355 0.99008 1.00277 1.01705 1.02303 1.05484 1.06070 1.08298 1.09575 1.10042 1.12909 1.14113 1.16182 1.16811 1.18110 1.18643 1.19859 1.22951 1.26521 1.27010 1.28649 1.30789 1.32053 1.34901 1.39192 1.45055 1.46825 1.49253 1.49967 1.54156 1.59800 1.74184 22.29092 22.32939 22.35398 22.43149 22.52301 22.53421 22.53736 22.54657 22.55818 22.61262 22.61962 22.65096 22.65889 22.67238 22.68500 22.71233 22.76448 22.77714 31.46638 31.50262 31.55309 31.56754 41.58951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N C C C C 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 H H H H -0.288686 -0.245533 -0.239070 -0.657891 -0.406228 -0.577865 0.224611 -0.601596 0.451729 0.236436 0.467987 0.507892 -0.497500 -0.463725 -0.351490 -0.442937 -0.357275 -0.223375 -0.232328 -0.224780 -0.234031 -0.240279 -0.242250 0.308047 0.244271 0.285291 0.244853 0.238087 0.246547 0.265432 0.235206 0.254449 0.350954 0.322638 0.268489 0.229927 0.230767 0.226133 0.225917 0.232511 0.228664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N N C C C C C C C C C C C C C C C C C C -0.288686 -0.245533 -0.239070 0.015701 -0.137739 -0.025546 0.224611 -0.071452 0.451729 0.236436 0.467987 0.507892 -0.259412 -0.217178 -0.086058 -0.207731 -0.102827 0.006552 -0.001560 0.001353 -0.008114 -0.007768 -0.013585 0.00000 1.87307315e+00 -7.00385179e-01 4.71302659e-02 2.74904058e+02 1.01049616e+01 2.13906339e+02 -7.59979227e+00 2.65257326e+00 1.76793585e+02 -6.5418 -4.0466 -0.0009 -0.0008 -0.0007 1.7455 17.5753 23.2993 34.3835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4960 22.9019 34.3642 48.2341 51.5574 62.1976 94.7215 99.0265 182.8995 191.2683 207.9204 238.3752 251.3645 261.8132 308.4717 346.8782 358.2611 388.5932 402.3163 403.8222 421.0883 447.8994 449.6132 460.9914 500.2807 520.6390 537.6318 582.5930 598.0478 610.4971 616.0069 616.9309 639.2362 651.4310 675.5158 699.2203 701.3040 705.0150 707.2850 726.4068 746.2043 773.9727 778.5583 807.5900 811.0520 853.3323 859.4715 863.1713 900.8678 914.9834 943.9652 962.7736 976.5226 981.7750 989.0868 989.5922 995.5843 1000.7974 1025.6676 1025.8364 1050.3599 1069.5747 1077.4070 1094.0274 1104.1387 1134.9777 1172.4161 1173.8458 1180.5720 1188.0941 1188.9324 1209.2054 1215.3740 1220.5249 1268.8522 1287.9308 1293.2143 1327.2308 1330.3388 1341.7592 1356.8015 1378.3819 1385.7399 1394.8966 1442.0055 1443.5919 1452.3725 1456.6458 1483.4907 1484.4789 1500.7415 1565.8297 1592.2499 1594.7658 1612.7578 1614.0679 1617.4724 1639.5305 1653.0921 2984.5327 2984.7763 3042.4712 3044.9561 3106.4877 3106.6516 3124.4697 3128.5151 3136.4096 3139.2418 3147.2961 3150.4121 3163.4429 3165.7874 3198.8013 3462.3858 3512.9909 3667.3052 5.2026 4.1388 4.1456 5.4066 5.4694 4.8217 6.1081 5.4728 5.1867 5.4774 4.5492 5.2792 4.8823 6.0816 5.1884 2.2412 2.8441 2.6922 2.8077 2.8336 2.7406 2.2261 2.5818 1.9306 5.1806 3.4660 1.3982 4.8321 4.9802 5.9010 6.2212 6.2337 3.5323 3.4741 5.1637 3.0789 2.1742 1.8270 1.6487 1.7465 1.7006 2.1472 2.9629 3.8314 4.0757 1.2481 1.2944 2.4350 1.5482 1.4295 1.8591 1.9674 1.3955 1.3824 5.9323 5.6609 1.3466 1.3364 2.2296 2.2386 1.6812 1.9607 1.6911 1.7634 2.1029 2.2029 1.0557 1.0692 5.0766 1.1131 1.1148 2.5012 2.2139 3.5903 2.0620 1.6919 1.5368 1.4613 1.2671 1.7056 1.3705 3.9940 5.3958 2.5743 1.9475 2.0912 1.2123 1.1327 2.1865 2.2145 4.2184 6.3438 5.9993 6.0898 5.8793 5.1339 3.2282 2.3978 2.8870 1.0590 1.0589 1.1015 1.1027 1.0882 1.0883 1.0856 1.0859 1.0909 1.0910 1.0959 1.0959 1.1014 1.1014 1.0928 1.0768 1.0488 1.1006 0.0009 0.0013 0.0029 0.0074 0.0086 0.0110 0.0323 0.0316 0.1022 0.1181 0.1159 0.1767 0.1818 0.2456 0.2909 0.1589 0.2151 0.2395 0.2678 0.2722 0.2863 0.2631 0.3075 0.2417 0.7639 0.5535 0.2381 0.9663 1.0495 1.2958 1.3909 1.3979 0.8504 0.8686 1.3883 0.8869 0.6300 0.5350 0.4859 0.5430 0.5579 0.7578 1.0581 1.4723 1.5796 0.5355 0.5634 1.0689 0.7403 0.7051 0.9761 1.0744 0.7840 0.7851 3.4193 3.2662 0.7864 0.7886 1.3820 1.3880 1.0928 1.3215 1.1566 1.2436 1.5105 1.6719 0.8550 0.8680 4.1688 0.9258 0.9284 2.1547 1.9268 3.1512 1.9560 1.6535 1.5143 1.5167 1.3212 1.8091 1.4864 4.4710 6.1048 2.9511 2.3860 2.5677 1.5067 1.4160 2.8351 2.8753 5.5977 9.1640 8.9613 9.1253 9.0099 7.8803 4.9760 3.7975 4.6482 5.5579 5.5581 6.0074 6.0236 6.1874 6.1884 6.2442 6.2621 6.3226 6.3345 6.3958 6.4086 6.4942 6.5037 6.5882 7.6054 7.6263 8.7211 0.2135 0.1739 0.1006 0.5728 0.6196 2.0972 4.5222 0.1437 0.6393 0.8065 6.5510 0.5646 1.2836 5.5202 16.0361 2.4037 6.8677 0.6047 0.3432 0.5637 20.8061 6.3614 2.1394 4.5177 50.2822 61.7737 205.9522 16.3315 4.0962 3.4859 1.2977 0.3465 4.8721 1.4825 1.9410 5.6714 21.9519 63.7281 64.8091 33.8936 88.8641 51.8245 26.5225 5.5236 10.1252 0.5051 6.2160 39.4878 21.5122 6.6026 21.9217 21.7715 0.0335 0.3750 0.2539 0.3138 0.3693 0.7374 10.8440 7.0341 3.8662 5.6834 84.4932 28.7153 16.3876 8.9754 0.1643 0.1445 2.2920 3.3917 1.6161 59.8180 41.9368 13.4085 124.1696 12.6241 12.8638 24.9160 7.3140 18.7830 4.4115 33.8294 0.3847 29.9898 4.8000 5.9056 27.2344 50.7151 23.4126 15.9484 301.8722 81.5103 2.9479 3.1891 11.4279 51.1378 255.0056 177.7212 792.6485 70.6629 29.2751 23.6395 33.9406 9.4393 11.0962 0.3409 0.1293 13.5807 12.0854 33.3106 26.6140 22.9110 22.7992 2.5439 22.3627 158.4695 80.9479 8 7 7 7 7 6 6 6 6 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 1 1 1 1 0.01 0.07 0.02 -0.01 0.05 0.03 -0.01 0.05 0.00 0.00 0.03 0.03 -0.02 0.08 0.04 -0.02 0.02 0.01 -0.02 0.06 0.03 -0.02 0.02 -0.05 0.00 0.05 0.03 0.00 0.07 0.02 -0.07 -0.01 -0.01 0.06 -0.02 -0.02 0.01 0.07 0.04 -0.06 -0.06 -0.05 -0.12 0.01 0.00 -0.02 0.03 -0.04 0.20 -0.10 0.02 -0.11 -0.09 -0.07 -0.17 -0.02 -0.02 0.05 -0.02 -0.02 0.27 -0.15 0.04 -0.17 -0.07 -0.06 0.20 -0.10 0.02 -0.02 0.04 0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.10 -0.07 0.06 -0.05 0.02 0.07 0.05 -0.02 -0.08 -0.06 -0.13 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