Gaussian 09 GINC-KIMIK2031 CBGUSER 000265082 EM64L-G09RevD.01 5-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 348.2243999999997 0 1 AuxInfo=1/0/N:23,17,26,27,24,25,18,15,10,19,20,12,14,9,22,8,13,16,21,11,7,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,26.1/rA:45OO1OOO1NN2C3C3CCC3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s1s9;s10;s7s8s12;s9;s8s9;s2s6s14;s11;s12;s3s14;s18;s4s5s11;s7s20;s17;s20;s22;s24;s25s26;s10;s10;s15;s17;s17;s18;s19;s19;s23;s23;s23;s1;s24;s25;s26;s3;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14877.inp" -scrdir="/scratch/" chk=000265082.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265082 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 16 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 17 17 17 18 18 19 19 20 20 22 23 23 23 24 24 25 25 26 26 27 11 39 16 19 43 21 45 21 8 10 16 13 22 13 15 11 14 15 12 28 29 17 21 13 18 16 19 30 23 31 32 20 33 34 35 22 24 25 36 37 38 26 40 27 41 27 42 44 1.4307 0.9922 1.2196 1.4365 0.9819 1.3685 0.9987 1.2073 1.4082 1.5023 1.427 1.3181 1.4001 1.483 1.363 1.5302 1.3723 1.436 1.5042 1.1134 1.1135 1.5413 1.5496 1.4616 1.3614 1.4704 1.5092 1.095 1.5213 1.1203 1.1101 1.4382 1.0893 1.1119 1.1082 1.4268 1.4261 1.4307 1.0962 1.0976 1.099 1.3749 1.0899 1.3734 1.0921 1.4243 1.0903 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 19 21 8 8 10 13 6 6 13 11 11 14 6 6 6 12 12 28 1 1 1 9 9 17 10 10 13 7 7 8 9 9 16 8 8 9 2 2 6 11 11 11 23 23 31 12 12 20 3 3 3 14 14 34 18 18 22 4 4 5 7 7 20 17 17 17 36 36 37 20 20 26 22 22 27 24 24 27 25 25 26 1 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 43 45 10 16 16 22 13 15 15 14 15 15 12 28 29 28 29 29 9 17 21 17 21 21 13 18 18 8 12 12 16 19 19 9 30 30 6 14 14 23 31 32 31 32 32 20 33 33 14 34 35 34 35 35 22 24 24 5 11 11 20 25 25 36 37 38 37 38 38 26 40 40 27 41 41 27 42 42 26 44 44 111.2391 109.9876 112.6165 112.5514 122.5755 124.8706 116.4723 107.1901 121.0703 131.7394 120.995 118.6128 120.3846 102.7893 110.0536 110.0197 113.2931 113.2202 107.4144 104.1978 112.3466 104.7756 111.4334 115.9336 108.0076 109.5442 131.2843 119.1715 127.3523 124.7229 107.9248 122.108 124.8573 113.0274 119.3646 119.0948 121.5341 118.0821 127.4476 114.4685 113.233 108.8923 108.9117 109.4099 110.6416 105.4456 118.1126 122.4769 119.4105 110.0541 103.2637 109.3253 113.0776 111.4132 109.3688 119.1587 122.0725 118.7688 120.6036 113.3382 125.8976 122.3619 117.7488 119.8893 112.8264 111.7291 110.453 108.0714 106.9216 106.5244 120.3259 118.8284 120.8457 119.6789 118.3627 121.9584 120.696 120.6527 118.6514 120.6411 120.6209 118.738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 39 39 39 43 43 43 45 45 10 10 16 16 8 8 8 16 16 16 8 8 10 10 22 22 13 13 6 6 15 15 6 6 13 13 14 14 14 15 15 15 11 11 15 15 11 11 14 14 6 6 28 28 29 29 1 1 1 9 9 9 21 21 21 1 1 9 9 17 17 10 10 18 18 10 10 13 13 9 9 19 19 9 9 9 16 16 16 11 11 11 31 31 31 32 32 32 12 12 33 33 18 18 24 24 18 18 22 22 7 7 20 20 20 20 40 40 22 22 41 41 24 24 42 42 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 19 19 19 21 21 8 8 8 8 10 10 10 10 10 10 16 16 16 16 13 13 22 22 13 13 13 13 15 15 15 15 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 17 21 14 34 35 5 11 13 15 13 15 12 28 29 12 28 29 2 14 2 14 8 12 20 25 7 12 7 12 9 30 9 30 1 17 21 1 17 21 16 19 16 19 8 30 8 30 13 18 13 18 13 18 23 31 32 23 31 32 23 31 32 4 5 4 5 4 5 7 8 7 8 20 33 20 33 2 6 2 6 3 34 35 3 34 35 36 37 38 36 37 38 36 37 38 22 24 22 24 7 25 7 25 26 40 26 40 27 41 27 41 27 42 27 42 26 44 26 44 25 44 25 44 167.2412 -71.9923 45.0148 67.4353 -171.5832 -55.24 1.5277 177.1863 0.1615 -179.989 -179.2945 0.555 -0.137 -121.1029 120.7272 179.3043 58.3384 -59.8315 177.8365 -1.7159 -1.5512 178.8964 179.9107 -0.0115 0.0093 -179.974 179.9495 -0.1177 0.1224 -179.9449 0.8764 -178.2101 -179.3164 1.5971 50.9739 -70.4015 165.5285 -130.0288 108.5958 -15.4742 178.7059 -0.2398 -0.2737 -179.2194 179.9899 -0.9467 -1.0065 178.0569 0.0575 -179.9956 118.779 -61.2741 -118.5875 61.3593 56.5189 -65.4294 -179.936 173.0231 51.0748 -63.4317 -58.5416 179.5101 65.0036 173.6882 -10.9252 59.4629 -125.1505 -66.3645 109.022 179.9683 0.0333 0.0141 -179.9209 -179.9556 0.0289 -0.013 179.9715 -177.9333 1.5694 1.1267 -179.3706 89.1055 -25.7936 -149.4571 -89.9242 155.1768 31.5132 61.0041 -61.0046 -179.3908 -177.3375 60.6538 -57.7324 -61.5857 176.4056 58.0194 0.0113 179.9945 -179.9737 0.0094 -0.0094 179.9735 -179.9932 -0.0103 -179.976 0.0078 0.0072 179.991 179.9891 0.0142 0.0054 -179.9695 0.0008 179.9866 -179.9827 0.0031 0.0027 -179.9818 179.9766 -0.0079 -0.0059 179.979 -179.992 -0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16069 LenP2D= 49960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00250 0.00426 0.00473 0.00758 0.00901 0.01036 0.01149 0.01225 0.01316 0.01385 0.01515 0.01566 0.01665 0.01679 0.01724 0.01792 0.01810 0.01942 0.01953 0.01962 0.02083 0.02097 0.02128 0.02135 0.02164 0.02182 0.02233 0.02281 0.03543 0.03902 0.04479 0.04677 0.04758 0.05039 0.05586 0.05740 0.06575 0.06701 0.07015 0.07270 0.08290 0.08397 0.08629 0.08957 0.09113 0.11753 0.12398 0.14398 0.14946 0.15901 0.15976 0.15985 0.15992 0.16000 0.16000 0.16002 0.16018 0.16068 0.16207 0.17015 0.18433 0.20041 0.21995 0.22278 0.22447 0.22490 0.23379 0.23661 0.23765 0.23922 0.24514 0.24738 0.24992 0.25001 0.25030 0.25050 0.25197 0.26224 0.27243 0.28293 0.28870 0.30335 0.30678 0.30922 0.31610 0.31667 0.32179 0.32236 0.32317 0.32586 0.32700 0.33342 0.33720 0.33840 0.33932 0.34010 0.34164 0.34566 0.34708 0.34760 0.34800 0.34869 0.35098 0.37319 0.37862 0.38419 0.38874 0.38994 0.39401 0.39779 0.41021 0.41392 0.42318 0.42755 0.44075 0.47024 0.48024 0.48257 0.49109 0.49720 0.50345 0.51050 0.51409 0.51962 0.59344 0.61918 0.82332 0.97374 RFO step: Lambda=-1.47233368D-07. 1 2 3 0.00199164 0.00000186 0.00000000 0.00000117 0.00000013 0.00000013 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 R44 R45 R46 R47 R48 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.77492 1.88385 2.43095 2.77968 1.88951 2.62255 1.88316 2.36783 2.63246 2.81236 2.65521 2.53669 2.62970 2.77546 2.61638 2.93879 2.66125 2.71724 2.86184 2.08918 2.08878 2.94364 2.92755 2.73216 2.62009 2.77911 2.88497 2.05992 2.91134 2.08683 2.08778 2.71833 2.07132 2.06746 2.09991 2.75244 2.70403 2.70411 2.08995 2.08375 2.08714 2.64094 2.07250 2.63999 2.06755 2.70519 2.06967 2.06975 1.88511 1.84192 1.91619 1.97658 2.16416 2.14222 2.02250 1.87249 2.09933 2.31135 2.09999 2.08443 2.09830 1.77864 1.91300 1.91621 1.99227 1.99219 1.86943 1.93633 1.88590 1.83978 1.91825 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0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00016 -0.00008 0.00010 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00004 -0.00003 -0.00016 0.00024 -0.00007 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00039 0.00026 0.00008 -0.00001 0.00024 -0.00018 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00009 0.00000 -0.00009 0.00003 -0.00005 0.00002 0.00012 -0.00008 -0.00004 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00029 -0.00009 0.00000 0.00019 -0.00001 0.00022 0.00000 0.00001 0.00000 0.00008 0.00005 -0.00014 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00016 -0.00002 -0.00020 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00192 0.00185 0.00180 0.00069 0.00069 0.00089 0.00008 -0.00002 -0.00002 -0.00010 0.00008 0.00000 0.00010 0.00013 0.00014 0.00000 0.00003 0.00005 -0.00055 -0.00040 -0.00045 -0.00029 -0.00007 -0.00003 0.00003 0.00003 -0.00004 -0.00008 0.00006 0.00002 0.00004 0.00018 -0.00007 0.00007 0.00176 0.00168 0.00175 0.00183 0.00175 0.00183 -0.00071 -0.00026 -0.00079 -0.00034 0.00029 0.00015 0.00036 0.00022 -0.00014 -0.00003 -0.00017 -0.00006 -0.00013 -0.00002 -0.00043 -0.00048 -0.00042 -0.00074 -0.00079 -0.00074 -0.00057 -0.00062 -0.00057 -0.00086 -0.00096 -0.00057 -0.00067 -0.00060 -0.00070 0.00010 0.00014 0.00001 0.00005 -0.00011 -0.00009 0.00001 0.00003 0.00095 0.00079 0.00057 0.00041 -0.00215 -0.00195 -0.00234 -0.00173 -0.00154 -0.00192 0.00044 0.00020 0.00042 0.00047 0.00024 0.00046 0.00045 0.00021 0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00015 -0.00006 0.00010 -0.00017 -0.00016 -0.00004 0.00009 0.00002 0.00000 0.00009 0.00001 0.00004 0.00001 0.00004 -0.00017 0.00001 0.00004 0.00002 0.00000 0.00001 0.00037 -0.00011 0.00000 -0.00001 0.00002 -0.00013 -0.00003 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00008 -0.00001 0.00012 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00025 0.00035 -0.00010 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00051 0.00022 0.00002 0.00000 0.00048 -0.00021 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00010 -0.00002 -0.00009 0.00004 -0.00006 0.00002 0.00013 -0.00011 -0.00002 0.00001 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00025 -0.00003 0.00003 0.00016 -0.00007 0.00017 0.00000 0.00001 0.00000 0.00005 0.00010 -0.00016 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00021 -0.00003 -0.00022 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00258 0.00241 0.00228 0.00050 0.00054 0.00073 0.00012 0.00000 -0.00010 -0.00012 -0.00005 -0.00007 0.00015 0.00018 0.00020 0.00011 0.00014 0.00016 -0.00047 -0.00034 -0.00043 -0.00029 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00020 -0.00001 0.00017 0.00167 0.00173 0.00167 0.00195 0.00201 0.00195 -0.00063 -0.00029 -0.00093 -0.00058 0.00021 0.00002 0.00049 0.00030 -0.00015 -0.00003 -0.00018 -0.00005 -0.00013 -0.00001 -0.00078 -0.00077 -0.00076 -0.00127 -0.00127 -0.00126 -0.00081 -0.00080 -0.00080 -0.00158 -0.00170 -0.00124 -0.00136 -0.00143 -0.00154 0.00011 0.00011 0.00000 0.00000 -0.00010 -0.00009 0.00003 0.00004 0.00097 0.00084 0.00068 0.00054 -0.00171 -0.00162 -0.00188 -0.00140 -0.00130 -0.00157 0.00074 0.00045 0.00071 0.00069 0.00041 0.00067 0.00077 0.00048 0.00074 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 2.77495 1.88370 2.43089 2.77979 1.88934 2.62239 1.88312 2.36791 2.63248 2.81236 2.65529 2.53670 2.62974 2.77548 2.61642 2.93862 2.66125 2.71728 2.86186 2.08917 2.08879 2.94401 2.92744 2.73217 2.62008 2.77913 2.88484 2.05989 2.91138 2.08679 2.08777 2.71835 2.07132 2.06744 2.09990 2.75244 2.70406 2.70413 2.08991 2.08374 2.08716 2.64094 2.07250 2.63999 2.06755 2.70521 2.06968 2.06975 1.88519 1.84191 1.91632 1.97659 2.16409 2.14227 2.02249 1.87248 2.09937 2.31132 2.09974 2.08478 2.09820 1.77864 1.91299 1.91617 1.99226 1.99225 1.86943 1.93582 1.88612 1.83980 1.91824 1.94276 1.93917 1.91047 2.29791 2.07481 2.20371 2.19290 1.88657 2.10201 2.22021 1.96077 2.08357 2.06170 2.13781 2.08551 2.17913 2.01855 1.98239 1.87175 1.88359 1.92108 1.93235 1.86814 2.06317 2.13114 2.08888 1.93480 1.86128 1.92449 1.96158 1.89727 1.88374 2.07127 2.13634 2.07557 2.13603 1.99602 2.15100 2.14173 2.06167 2.07979 1.95078 1.93011 1.91906 1.89397 1.87658 1.89156 2.10540 2.07713 2.10066 2.10272 2.05189 2.12857 2.10065 2.09602 2.08652 2.10224 2.09542 2.08552 1.62750 -2.55194 -0.47726 1.09730 -3.04544 -1.00462 0.00501 3.12984 -0.00609 3.13259 -3.12523 0.01345 0.00696 -2.10945 2.12484 3.12642 1.01001 -1.03889 3.10849 -0.03257 -0.00858 3.13355 3.14091 0.00041 -0.00073 3.14143 -3.13824 0.00242 0.00677 -3.13576 0.01598 -3.11059 -3.12938 0.02723 0.74387 -1.34072 2.78646 -2.43031 1.76829 -0.38772 3.11225 -0.00630 0.00350 -3.11505 -3.13287 -0.00697 -0.02383 3.10206 -0.00514 3.13719 2.05537 -1.08549 -2.06944 1.07289 0.98404 -1.14247 3.13339 3.09873 0.97222 -1.03510 -1.02635 3.13032 1.12301 -2.79548 0.32918 1.38751 -1.77102 -0.75653 2.36813 -3.14059 0.00193 0.00038 -3.14029 3.13998 -0.00096 -0.00082 3.14142 -3.11759 0.02343 0.00416 -3.13801 2.16859 0.08749 -1.99657 -0.95152 -3.03262 1.16650 1.12553 -0.98664 -3.07491 -3.05882 1.11219 -0.97607 -0.99686 -3.10903 1.08589 0.00051 -3.14147 3.14147 -0.00051 0.00029 3.14131 -3.14093 0.00009 -3.14099 0.00064 0.00021 -3.14134 3.14072 -0.00059 -0.00032 3.14155 -0.00028 3.14147 3.14127 -0.00016 0.00026 -3.14142 3.14156 -0.00012 0.00005 -3.14146 3.14148 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.008914 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.050981e-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 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 17 17 17 18 18 19 19 20 20 22 23 23 23 24 24 25 25 26 26 27 11 39 16 19 43 21 45 21 8 10 16 13 22 13 15 11 14 15 12 28 29 17 21 13 18 16 19 30 23 31 32 20 33 34 35 22 24 25 36 37 38 26 40 27 41 27 42 44 1.4684 0.9969 1.2864 1.4709 0.9999 1.3878 0.9965 1.253 1.393 1.4882 1.4051 1.3424 1.3916 1.4687 1.3845 1.5551 1.4083 1.4379 1.5144 1.1055 1.1053 1.5577 1.5492 1.4458 1.3865 1.4706 1.5267 1.0901 1.5406 1.1043 1.1048 1.4385 1.0961 1.0941 1.1112 1.4565 1.4309 1.431 1.106 1.1027 1.1045 1.3975 1.0967 1.397 1.0941 1.4315 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 19 21 8 8 10 13 6 6 13 11 11 14 6 6 6 12 12 28 1 1 1 9 9 17 10 10 13 7 7 8 9 9 16 8 8 9 2 2 6 11 11 11 23 23 31 12 12 20 3 3 3 14 14 34 18 18 22 4 4 5 7 7 20 17 17 17 36 36 37 20 20 26 22 22 27 24 24 27 25 25 26 1 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 43 45 10 16 16 22 13 15 15 14 15 15 12 28 29 28 29 29 9 17 21 17 21 21 13 18 18 8 12 12 16 19 19 9 30 30 6 14 14 23 31 32 31 32 32 20 33 33 14 34 35 34 35 35 22 24 24 5 11 11 20 25 25 36 37 38 37 38 38 26 40 40 27 41 41 27 42 42 26 44 44 108.0088 105.5342 109.7897 113.2498 123.9971 122.7401 115.8805 107.286 120.2829 132.4308 120.3204 119.429 120.2237 101.9088 109.6069 109.7906 114.1489 114.1442 107.1103 110.9436 108.0543 105.4117 109.9073 111.2847 111.1182 109.4616 131.6594 118.879 126.2651 125.6424 108.0924 120.4306 127.2096 112.3488 119.3778 118.1303 122.4862 119.4836 124.8607 115.6556 113.5817 107.2464 107.9243 110.069 110.7136 107.0344 118.2096 122.1054 119.685 110.8701 106.645 110.2638 112.3811 108.7097 107.9208 118.6755 122.403 118.9215 122.3826 114.3577 123.2524 122.713 118.1241 119.1629 111.7706 110.5863 109.9536 108.5047 107.5223 108.3908 120.6303 119.0096 120.3601 120.4772 117.5646 121.9582 120.3586 120.0937 119.5477 120.4494 120.0593 119.4913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 39 39 39 43 43 43 45 45 10 10 16 16 8 8 8 16 16 16 8 8 10 10 22 22 13 13 6 6 15 15 6 6 13 13 14 14 14 15 15 15 11 11 15 15 11 11 14 14 6 6 28 28 29 29 1 1 1 9 9 9 21 21 21 1 1 9 9 17 17 10 10 18 18 10 10 13 13 9 9 19 19 9 9 9 16 16 16 11 11 11 31 31 31 32 32 32 12 12 33 33 18 18 24 24 18 18 22 22 7 7 20 20 20 20 40 40 22 22 41 41 24 24 42 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 11 11 11 19 19 19 21 21 8 8 8 8 10 10 10 10 10 10 16 16 16 16 13 13 22 22 13 13 13 13 15 15 15 15 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 17 21 14 34 35 5 11 13 15 13 15 12 28 29 12 28 29 2 14 2 14 8 12 20 25 7 12 7 12 9 30 9 30 1 17 21 1 17 21 16 19 16 19 8 30 8 30 13 18 13 18 13 18 23 31 32 23 31 32 23 31 32 4 5 4 5 4 5 7 8 7 8 20 33 20 33 2 6 2 6 3 34 35 3 34 35 36 37 38 36 37 38 36 37 38 22 24 22 24 7 25 7 25 26 40 26 40 27 41 27 41 27 42 27 42 26 44 26 44 25 44 25 93.1011 -146.3531 -27.4752 62.8418 -174.5215 -57.6029 0.2806 179.3267 -0.3434 179.4906 -179.0595 0.7746 0.3897 -120.8734 121.7326 179.1242 57.8611 -59.5329 178.1303 -1.8463 -0.4672 179.5562 179.9632 0.0258 -0.0443 179.9884 -179.8071 0.1394 0.3871 -179.6665 0.9148 -178.2352 -179.2999 1.5501 42.525 -76.9166 159.557 -139.3582 101.2003 -22.3262 178.3551 -0.3441 0.2533 -178.4459 -179.5122 -0.4009 -1.3935 177.7178 -0.2855 179.7497 117.7741 -62.1907 -118.5627 61.4725 56.4257 -65.4147 179.5738 177.6172 55.7767 -59.2347 -58.759 179.4005 64.3891 -160.0783 18.9585 79.5692 -101.394 -43.2644 135.7724 -179.9485 0.1046 0.0214 -179.9254 179.9131 -0.05 -0.049 179.9879 -178.6806 1.2945 0.1993 -179.8256 124.3492 5.1054 -114.2874 -54.4381 -173.6819 66.9252 64.4459 -56.5566 -176.2201 -175.297 63.7005 -55.963 -57.1598 -178.1623 62.1742 0.0312 -179.9914 179.9952 -0.0273 0.0171 179.984 -179.9612 0.0058 -179.966 0.0381 0.0114 -179.9845 179.9495 -0.0348 -0.019 179.9967 -0.0157 179.9946 179.9801 -0.0096 0.0151 -179.9903 179.9987 -0.0066 0.0024 -179.9923 179.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 348.2243999999997 AuxInfo=1/0/N:23,17,26,27,24,25,18,15,10,19,20,12,14,9,22,8,13,16,21,11,7,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,26.1/rA:45OO1OOO1NN2C3C3CCC3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s1s9;s10;s7s8s12;s9;s8s9;s2s6s14;s11;s12;s3s14;s18;s4s5s11;s7s20;s17;s20;s22;s24;s25s26;s10;s10;s15;s17;s17;s18;s19;s19;s23;s23;s23;s1;s24;s25;s26;s3;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087011 0.000000 3.662092 3.390499 0.000000 3.603243 6.606090 5.694631 0.000000 2.662772 7.108223 5.947892 2.238923 0.000000 4.895355 2.272084 4.451088 5.214546 6.120767 0.000000 6.599832 5.877773 7.401665 4.837394 6.297561 3.607018 0.000000 4.614962 3.568145 4.980573 4.097401 5.230259 1.408178 2.511671 0.000000 2.337217 3.631771 3.286940 3.055857 3.600786 2.794383 4.605163 2.416529 0.000000 6.367484 2.864460 5.678458 6.494156 7.501376 1.502258 3.691749 2.421228 4.288044 0.000000 1.430749 4.939822 3.567693 2.440127 2.460256 4.324155 5.655648 3.802228 1.530220 5.815030 0.000000 6.895937 4.273368 6.728772 6.280467 7.502240 2.349425 2.463421 2.381109 4.734130 1.504190 6.174282 0.000000 5.998075 4.586938 6.388676 4.917692 6.235730 2.327343 1.318103 1.482971 3.858780 2.422776 5.146291 1.461606 0.000000 2.819523 2.414585 2.414143 4.407184 4.766177 2.436513 5.279443 2.798590 1.372301 3.871591 2.527359 4.734514 4.259293 0.000000 3.515856 4.095927 4.533229 2.827754 3.923002 2.412880 3.190262 1.363035 1.436011 3.708294 2.551142 3.723456 2.597779 2.436974 0.000000 4.218661 1.219603 3.207500 5.416373 6.005750 1.427022 4.928009 2.486610 2.488018 2.597007 3.897808 3.739699 3.700990 1.470383 2.880186 0.000000 2.469745 5.429877 3.187629 2.974295 3.393292 5.096098 6.530763 4.694332 2.537910 6.556568 1.541326 6.987592 6.018314 3.186028 3.540612 4.528593 0.000000 8.207687 5.474430 8.053472 7.336767 8.634397 3.697369 2.877935 3.663795 6.058996 2.611209 7.464247 1.361432 2.435081 6.095539 4.957955 5.060558 8.271972 0.000000 2.802738 2.833817 1.436468 5.316953 5.274689 3.775768 6.788381 4.304729 2.555088 5.080002 3.023784 6.122261 5.755391 1.509243 3.860726 2.485154 3.301440 7.473123 0.000000 8.713786 6.674716 8.958772 7.294135 8.703974 4.665635 2.476868 4.215444 6.610151 3.865859 7.871441 2.401488 2.751552 6.914826 5.321772 6.087574 8.703336 1.438195 8.373423 0.000000 2.362020 6.225283 5.103185 1.368500 1.207344 5.172231 5.501558 4.275177 2.610902 6.574563 1.549591 6.603809 5.348488 3.872362 2.920525 5.088204 2.500730 7.772672 4.541697 7.906315 0.000000 7.976853 6.808583 8.641137 6.151771 7.622226 4.596503 1.400142 3.740632 5.968139 4.249947 7.054649 2.775269 2.311523 6.539201 4.571059 5.998819 7.905431 2.470601 8.044377 1.426823 6.871015 0.000000 2.979215 6.801168 4.182971 3.581522 3.418507 6.574798 7.815243 6.121685 3.902459 8.050611 2.557319 8.453492 7.415830 4.545039 4.883585 5.953703 1.521281 9.726686 4.364872 10.084888 2.973644 9.195518 0.000000 10.121733 7.961331 10.347889 8.576017 10.007725 6.042850 3.756716 5.641549 8.033880 5.106585 9.277183 3.721949 4.175231 8.330228 6.731537 7.453986 10.097386 2.506060 9.778586 1.426108 9.246623 2.455241 11.465903 0.000000 8.831861 8.178047 9.792586 6.564950 8.069972 5.933870 2.423389 4.932000 6.963590 5.677018 7.864588 4.206003 3.609203 7.701265 5.529402 7.305671 8.696562 3.781600 9.209677 2.473342 7.426346 1.430741 9.869734 2.826167 0.000000 10.762149 9.104169 11.274018 8.842565 10.316851 7.060139 4.207153 6.444200 8.750737 6.289691 9.862382 4.831047 4.964306 9.218457 7.370323 8.486765 10.683437 3.755508 10.704426 2.429876 9.627993 2.807757 11.970892 1.374930 2.430800 0.000000 10.173470 9.200324 11.021031 7.927426 9.422365 7.013309 3.680806 6.143773 8.275486 6.531434 9.222831 5.027259 4.735396 8.938434 6.847796 8.421383 10.043148 4.259920 10.446856 2.822106 8.797782 2.424652 11.231023 2.432823 1.373355 1.424346 0.000000 6.951680 2.874332 5.662711 7.083384 8.224437 2.154846 4.409174 3.172775 4.829366 1.113354 6.337967 2.196955 3.196973 4.260820 4.382171 2.910070 6.855124 3.027830 5.315006 4.341792 7.218735 4.864643 8.370510 5.467041 6.276530 6.700143 7.048553 0.000000 6.662510 2.910224 6.071397 7.201958 7.946293 2.154544 4.407021 3.170144 4.821182 1.113525 6.331328 2.196197 3.195118 4.254435 4.379740 2.919005 7.194977 3.027249 5.310394 4.340507 7.123774 4.862684 8.649195 5.465911 6.274237 6.698536 7.046423 1.794870 0.000000 3.857690 5.189166 5.371153 2.069768 3.480861 3.399004 3.003584 2.123266 2.214904 4.543030 2.772048 4.242860 2.886776 3.433057 1.094964 3.974566 3.731622 5.320618 4.763829 5.393900 2.535264 4.392853 4.891711 6.741247 5.101363 7.183130 6.466007 5.238187 5.245238 0.000000 2.775089 4.822198 2.150265 3.983399 4.355794 4.927263 6.927907 4.836537 2.706055 6.349902 2.179216 6.998803 6.228919 2.838576 3.896799 4.112317 1.120305 8.315761 2.595072 8.914142 3.478283 8.273192 2.168441 10.318734 9.195855 11.024362 10.511418 6.516772 6.945160 4.351164 0.000000 3.407594 5.669261 3.716024 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6.912910 6.400655 2.190798 4.222542 3.445436 2.889183 8.298258 1.094053 9.107282 4.183679 8.636260 3.745440 10.532095 9.723939 11.400851 11.033017 6.185368 6.223449 4.975460 2.223614 3.752676 8.898636 0.000000 3.252018 2.847669 2.128552 6.192509 5.546981 4.095460 7.266237 4.795021 3.288711 5.220957 3.803490 6.379028 6.166294 2.157286 4.495462 2.792954 4.433248 7.720357 1.111226 8.700273 5.149968 8.457511 5.441287 10.084979 9.670996 11.082406 10.894416 5.497615 5.188103 5.436411 3.835742 5.150895 8.171533 1.783241 0.000000 3.389594 7.662864 6.183763 2.809823 3.470031 7.020213 7.668773 6.347475 4.332731 8.461318 2.907462 8.660414 7.492773 5.287080 5.010499 6.645673 2.204655 9.883947 5.451513 10.065932 2.788298 9.012105 1.105952 11.403557 9.525203 11.778073 10.905678 8.830695 9.103338 4.752776 3.111583 2.540581 10.813444 4.635094 6.234270 0.000000 2.589768 7.053075 5.178979 4.012408 3.912140 6.948968 8.380893 6.599987 4.248132 8.425860 2.826574 8.921015 7.936631 4.788527 5.348166 6.238588 2.187242 10.244856 4.465291 10.654905 3.397903 9.765701 1.102672 12.054288 10.478027 12.600325 11.869516 8.745813 8.924432 5.432658 2.552681 3.105483 11.075602 3.460122 5.136487 1.792516 0.000000 3.928389 7.438131 5.484548 4.136750 4.944032 7.206230 8.399560 6.799003 4.725520 8.610927 3.539606 9.018415 8.028539 5.306856 5.615242 6.617235 2.180524 10.282012 5.150656 10.631381 4.091442 9.730594 1.104469 11.988605 10.385234 12.489157 11.743827 8.770410 9.285477 5.617109 2.494385 2.544075 11.116998 4.295294 6.057034 1.782837 1.790029 0.000000 0.996892 5.740317 4.995430 3.700957 2.122147 5.394313 6.854951 5.050222 2.932208 6.818321 2.013754 7.276594 6.347028 3.518360 3.924558 4.832025 3.245727 8.574791 3.614552 9.014941 2.325011 8.205190 3.597248 10.403847 8.997998 11.002319 10.359317 7.464377 7.035245 4.148374 3.655950 4.089988 9.386790 3.066808 3.760600 3.790514 3.200321 4.653727 0.000000 11.049876 8.171421 10.494298 9.772619 10.574526 6.448753 4.675362 6.258175 8.694670 5.341634 10.052877 4.119267 4.860577 8.837505 7.469898 7.784190 10.750801 2.745513 10.223070 2.184579 10.069439 3.479153 12.170292 1.096718 3.942546 2.169150 3.452054 5.594325 5.589212 7.584470 10.885913 10.183052 2.535501 11.025809 10.449599 12.227949 12.779952 12.723358 11.094408 0.000000 8.739800 8.530290 9.924051 6.170546 7.271623 6.206029 2.605947 5.034527 6.798133 6.232916 7.545647 4.835402 3.939865 7.720057 5.371390 7.485983 8.225009 4.654208 9.234940 3.468760 6.877402 2.166479 9.268303 3.939642 1.094099 3.460403 2.183294 6.881439 6.886088 4.737199 8.838003 7.542932 5.620485 9.592070 9.701985 8.915124 9.995188 9.892325 8.620418 5.036339 0.000000 12.137159 10.129685 12.226068 10.198529 11.143012 8.117119 5.333904 7.544325 9.881426 7.297995 11.032709 5.863929 6.077025 10.332626 8.503606 9.517254 11.718904 4.675932 11.815119 3.450644 10.720046 3.943380 12.995722 2.165069 3.439986 1.095223 2.189779 7.669479 7.667094 8.297443 12.057700 11.045002 4.859436 12.477158 12.123761 12.848266 13.690794 13.558367 12.084100 2.501004 4.360771 0.000000 4.844210 1.987749 0.999887 6.955444 7.037937 3.829499 7.281160 4.840605 3.962250 4.642196 4.813853 5.972858 6.058196 2.630342 4.908441 2.511392 4.884452 7.236312 1.987773 8.363025 6.288782 8.338564 6.099685 9.688978 9.645616 10.795220 10.774867 4.432124 4.817952 5.936326 3.995102 5.255188 7.530725 2.871995 2.334156 7.011500 6.099678 6.391837 5.583195 9.926405 9.821709 11.793731 0.000000 11.169727 10.287212 11.997975 8.690940 9.744833 8.032673 4.583661 7.083090 9.120846 7.651946 9.996698 6.139203 5.744098 9.887377 7.683259 9.408241 10.661226 5.383308 11.413846 3.945238 9.387831 3.448775 11.752137 3.439314 2.164285 2.189200 1.095265 8.184342 8.185830 7.175804 11.202472 9.942834 6.019386 11.883477 11.821601 11.418305 12.493323 12.335339 11.042791 4.347839 2.524820 2.510821 11.761510 0.000000 4.340195 7.695006 7.391049 0.996524 2.399284 6.155401 5.336667 4.982938 4.056040 7.388423 3.332645 7.048779 5.645534 5.454872 3.746892 6.432071 3.807850 8.031980 6.387007 7.834210 1.963539 6.555706 4.049980 9.042157 6.767765 9.167176 8.120324 8.030273 8.047277 2.863843 4.869773 3.541284 9.087482 6.021475 7.020415 3.320412 4.664705 4.843885 4.208719 9.997358 6.001501 10.199694 7.898435 8.502776 0.000000 0.3305465 0.1060224 0.0843949 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= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16040 LenP2D= 49740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 290 290 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1256.45939909287 -1256.57767150261 -0.118272409741 -1256.67087850406 -0.093207001455 -1254.15174614982 2.519132354248 -1256.32227311265 -2.170526962839 -1256.82463507834 -0.502361965687 -1256.89100718460 -0.066372106262 -1256.92809359427 -0.037086409671 -1256.97189356994 -0.043799975667 -1256.97383362507 -0.001940055129 -1256.97406167261 -0.000228047542 -1256.97409073562 -0.000029063008 -1256.97409449312 -0.000003757499 -1256.97428171751 -0.000187224395 -1256.97429369724 -0.000011979721 -1256.97428596596 0.000007731275 -1256.97429455646 -0.000008590503 -1256.97429488164 -0.000000325178 -1256.97429488304 -0.000000001397 -1256.97429488340 -0.000000000360 -1256.97429488350 -0.000000000098 -1256.97429488337 0.000000000128 -1256.97429488 22 1.252184442575e+03 -7.759355071779e+03 2.838246622763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. 2.18250809e+00 7.26535809e-01 -3.84607938e-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 42 43 44 45 8 8 8 8 8 7 7 6 6 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 -0.022859969 -0.006990316 0.017743076 -0.019998051 -0.076453011 -0.016934090 -0.012277712 0.001468203 -0.030008918 0.019008120 0.011586434 -0.019018020 -0.034588188 0.023475371 0.053611690 0.007699061 0.016639787 0.003722736 0.010673052 0.017454448 0.003400266 0.020128393 -0.020313962 -0.002435343 0.017365533 0.026295515 0.001133288 -0.010422267 -0.006484288 -0.001699517 0.005919756 0.002862969 0.004601885 -0.023993207 0.009930966 0.000467383 -0.011609000 -0.022881838 -0.004216424 -0.009193514 -0.022867917 0.003987694 -0.006421103 0.014764607 0.001890756 0.028279668 0.063220196 0.013547431 0.001668082 -0.009367219 -0.019889460 0.016371203 0.000369820 0.000912558 -0.012400708 -0.000427140 0.020566603 0.005834600 -0.011535729 -0.001593895 0.022988828 -0.022972198 -0.039287781 -0.014057679 0.014708915 0.001638609 -0.005585885 0.004900613 -0.002630422 -0.007504017 -0.012435949 -0.002378077 -0.017754337 0.000549867 -0.000815621 0.012878759 0.010265781 0.002317438 0.017375129 0.003189913 0.001382463 -0.001653523 0.001561040 0.004220401 -0.001301187 0.002799089 -0.003738820 0.000401503 -0.006363409 -0.001018377 0.003366787 0.006465531 0.006028195 -0.000707250 0.000605825 0.002793341 0.002025740 -0.004084926 -0.000552430 0.012135608 -0.006139547 0.000005516 0.004127535 0.001633924 0.002593312 0.001230685 0.006356151 0.002538758 -0.003887152 -0.002270883 0.003080076 -0.000919165 -0.000144781 -0.003221185 0.002908241 0.001584371 0.000729575 0.002272821 -0.003979332 -0.000532295 -0.001859695 0.000192280 -0.000055931 0.003448176 -0.001099043 -0.000001703 0.003555997 -0.005556356 -0.004045308 0.001316635 0.003050607 0.000555151 -0.003986305 -0.003564376 0.000605417 0.076453011 0.014992531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.00120522734 -1257.00123369088 -0.000028463538 -1257.00123178273 0.000001908146 -1257.00123428213 -0.000002499396 -1257.00123435035 -0.000000068220 -1257.00123438109 -0.000000030744 -1257.00123438194 -0.000000000854 -1257.00123438215 -0.000000000202 -1257.00123438220 -0.000000000054 -1257.00123438 9 1.251117842050e+03 -7.715297095111e+03 2.816494685422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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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 -0.474394 -0.326381 -0.451735 -0.405916 -0.225075 -0.258492 0.020505 0.412974 0.406984 -0.506679 0.061098 0.388344 -0.322268 0.060778 -0.458635 0.067776 -0.406968 -0.491167 -0.501263 0.438742 0.045086 -0.040619 -0.708231 -0.403527 -0.327937 -0.246883 -0.225113 0.276795 0.275270 0.277927 0.259474 0.237116 0.260349 0.275800 0.217553 0.213896 0.251523 0.223217 0.365751 0.239256 0.267538 0.235166 0.373060 0.236869 0.392438 0.00000 2.97269189e+00 1.08135975e+00 4.58634010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5558 2.7485 1.1657 8.1243 -147.0066 -147.3637 -165.4104 -17.4658 -4.2887 -5.0832 6.2536 5.8966 -12.1502 -17.4658 -4.2887 -5.0832 273.5108 31.9612 -3.8457 63.2880 15.3171 37.7655 0.4666 -27.3264 16.1040 46.4388 -11045.9985 -3181.2706 -763.4715 238.6099 -434.8270 165.0486 -235.4979 -466.3337 -326.6332 -2474.1637 -2315.4953 -744.5170 -178.5043 -136.2067 93.7618 0 -1257.0012344 8.768E-9 2.423E-5 4.6494169,4.3839492,-9.0333661,-12.9853863,-3.1885673,-3.7792558 C01 [X(C20H18N2O5)] 2.9726919 1.0813598 0.458634 @ 0.000057364 0.000012138 0.000082646 -0.000000828 0.000022124 -0.000002311 0.000066204 -0.000038668 0.000024599 -0.000023559 0.000003515 0.000062190 -0.000013967 -0.000012620 0.000044327 0.000052718 0.000009755 0.000005741 -0.000019244 0.000006203 -0.000003526 0.000015784 -0.000003524 -0.000012164 -0.000039841 0.000044268 0.000013368 0.000011719 -0.000003062 -0.000003861 0.000009243 -0.000003087 0.000020754 0.000002823 -0.000006862 0.000003534 0.000010058 -0.000007333 0.000006348 0.000000009 -0.000045667 0.000000146 0.000000743 -0.000017002 0.000026246 -0.000051381 -0.000034059 -0.000010478 -0.000011216 -0.000002115 -0.000037025 -0.000013144 0.000005595 -0.000000394 -0.000015243 0.000006663 -0.000010731 -0.000004621 0.000000017 0.000001274 0.000007524 0.000050667 -0.000112638 0.000009152 -0.000001505 -0.000000573 -0.000005406 0.000038471 0.000042604 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AuxInfo=1/0/N:23,17,26,27,24,25,18,15,10,19,20,12,14,9,22,8,13,16,21,11,7,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,26.1/rA:45OO1OOO1NN2C3C3CCC3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s1s9;s10;s7s8s12;s9;s8s9;s2s6s14;s11;s12;s3s14;s18;s4s5s11;s7s20;s17;s20;s22;s24;s25s26;s10;s10;s15;s17;s17;s18;s19;s19;s23;s23;s23;s1;s24;s25;s26;s3;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265082 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:23,17,26,27,24,25,18,15,10,19,20,12,14,9,22,8,13,16,21,11,7,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,26.1/rA:45OO1OOO1NN2C3C3CCC3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s1s9;s10;s7s8s12;s9;s8s9;s2s6s14;s11;s12;s3s14;s18;s4s5s11;s7s20;s17;s20;s22;s24;s25s26;s10;s10;s15;s17;s17;s18;s19;s19;s23;s23;s23;s1;s24;s25;s26;s3;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5920.inp" -scrdir="/scratch/" chk=000265082-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265082 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 16 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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| 0.000147 0.000047 0.034256 0.009997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.124842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2390.6833523540 306 720 306 96 96 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 45 45 45 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 0 0 0 0 348.2243999999997 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2.469567 4.347790 5.699066 3.854838 1.555140 5.829194 0.000000 7.109877 4.277744 6.459104 6.551840 7.178804 2.332058 2.480755 2.359308 4.730293 1.514420 6.203070 0.000000 6.232464 4.611838 6.330069 5.208168 5.960377 2.305115 1.342360 1.468712 3.866938 2.417188 5.192362 1.445798 0.000000 2.948009 2.445471 2.468682 4.580914 4.579134 2.434407 5.303826 2.826170 1.408270 3.840164 2.571560 4.724703 4.269047 0.000000 3.717582 4.161197 4.787593 3.057089 3.694607 2.408867 3.197466 1.384528 1.437903 3.707304 2.585238 3.724898 2.611129 2.467676 0.000000 4.373650 1.286405 2.894162 5.606940 5.734679 1.405075 4.910382 2.470561 2.498797 2.539868 3.930188 3.694822 3.664590 1.470644 2.877071 0.000000 2.449597 5.534523 4.121454 2.869091 3.635580 5.084732 6.458665 4.672944 2.548452 6.522634 1.557710 6.937661 5.969567 3.261464 3.495945 4.574307 0.000000 8.454013 5.493106 7.777384 7.633006 8.327849 3.706091 2.900263 3.664111 6.079218 2.647112 7.517688 1.386490 2.439049 6.110573 4.980880 5.040239 8.236195 0.000000 2.886042 2.809145 1.470945 5.488993 5.214020 3.774580 6.830229 4.345836 2.629489 5.029999 3.119159 6.106225 5.773808 1.526662 3.921363 2.490165 3.495684 7.479166 0.000000 8.972681 6.701455 8.800593 7.592387 8.426139 4.670349 2.499745 4.216556 6.631615 3.898635 7.929360 2.424272 2.764721 6.936997 5.345004 6.068003 8.652691 1.438477 8.395605 0.000000 2.401119 6.229053 5.739554 1.387793 1.253000 5.109663 5.478937 4.246243 2.562723 6.510283 1.549191 6.554814 5.323849 3.853594 2.877949 5.038082 2.562297 7.748084 4.595561 7.894245 0.000000 8.213196 6.841111 8.618471 6.414039 7.353702 4.586750 1.391576 3.725504 5.967867 4.275932 7.089396 2.793341 2.317144 6.551639 4.569644 5.970472 7.820666 2.490265 8.069051 1.456527 6.840935 0.000000 2.945307 6.948574 5.223743 3.334163 3.865741 6.595930 7.747338 6.125656 3.945447 8.047325 2.592312 8.425174 7.385067 4.658320 4.863831 6.041343 1.540614 9.707221 4.611550 10.041618 3.070906 9.110901 0.000000 10.388673 7.990705 10.168141 8.873612 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2.605947 5.034526 6.798133 6.232915 7.545646 4.835402 3.939865 7.720056 5.371390 7.485982 8.225009 4.654208 9.234940 3.468759 6.877402 2.166479 9.268303 3.939642 1.094099 3.460403 2.183294 6.881438 6.886088 4.737198 8.838002 7.542931 5.620485 9.592070 9.701984 8.915123 9.995187 9.892324 8.620418 5.036339 0.000000 12.137159 10.129685 12.226068 10.198528 11.143013 8.117119 5.333904 7.544325 9.881427 7.297995 11.032709 5.863929 6.077025 10.332627 8.503606 9.517254 11.718904 4.675932 11.815120 3.450645 10.720047 3.943380 12.995722 2.165069 3.439986 1.095223 2.189779 7.669479 7.667094 8.297443 12.057700 11.045001 4.859436 12.477158 12.123761 12.848266 13.690794 13.558367 12.084101 2.501004 4.360772 0.000000 4.844209 1.987749 0.999887 6.955444 7.037937 3.829498 7.281160 4.840605 3.962249 4.642197 4.813853 5.972858 6.058195 2.630342 4.908440 2.511392 4.884452 7.236311 1.987773 8.363024 6.288781 8.338564 6.099684 9.688978 9.645615 10.795219 10.774866 4.432124 4.817952 5.936325 3.995102 5.255187 7.530725 2.871994 2.334156 7.011500 6.099678 6.391836 5.583194 9.926405 9.821708 11.793731 0.000000 11.169727 10.287213 11.997975 8.690940 9.744834 8.032674 4.583661 7.083090 9.120847 7.651946 9.996698 6.139204 5.744098 9.887378 7.683259 9.408242 10.661227 5.383309 11.413847 3.945239 9.387832 3.448775 11.752138 3.439315 2.164285 2.189201 1.095266 8.184343 8.185831 7.175804 11.202472 9.942834 6.019386 11.883478 11.821602 11.418305 12.493323 12.335339 11.042792 4.347840 2.524821 2.510822 11.761510 0.000000 4.340195 7.695006 7.391047 0.996524 2.399284 6.155400 5.336667 4.982938 4.056039 7.388422 3.332644 7.048779 5.645534 5.454871 3.746891 6.432070 3.807850 8.031980 6.387007 7.834209 1.963539 6.555706 4.049980 9.042157 6.767765 9.167176 8.120323 8.030272 8.047277 2.863843 4.869772 3.541283 9.087482 6.021475 7.020415 3.320411 4.664704 4.843883 4.208718 9.997358 6.001501 10.199694 7.898434 8.502777 0.000000 C20H18N2O5 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 0 0 0 0 348.2243999999997 AuxInfo=1/0/N:23,17,26,27,24,25,18,15,10,19,20,12,14,9,22,8,13,16,21,11,7,6,3,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,26.1/rA:45OO1OOO1NN2C3C3CCC3C3C3C3C3CC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s1s9;s10;s7s8s12;s9;s8s9;s2s6s14;s11;s12;s3s14;s18;s4s5s11;s7s20;s17;s20;s22;s24;s25s26;s10;s10;s15;s17;s17;s18;s19;s19;s23;s23;s23;s1;s24;s25;s26;s3;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3305465 0.1060224 0.0843949 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= 19701 NPrTT= 102096 LenC2= 16040 LenP2D= 49740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1256.49866932119 -1256.52054792409 -0.021878602901 -1256.53872942935 -0.018181505261 -1254.95087734647 1.587852082885 -1256.91821854691 -1.967341200446 -1256.93120432106 -0.012985774142 -1256.99658711145 -0.065382790392 -1257.00013792610 -0.003550814654 -1257.00077698695 -0.000639060846 -1257.00093993295 -0.000162946005 -1257.00094757454 -0.000007641591 -1257.00118063680 -0.000233062259 -1257.00119254187 -0.000011905070 -1257.00118562934 0.000006912537 -1257.00119397513 -0.000008345791 -1257.00119423770 -0.000000262575 -1257.00119424525 -0.000000007544 -1257.00119424565 -0.000000000408 -1257.00119424580 -0.000000000141 -1257.00119424579 0.000000000006 -1257.00119425 20 1.251117937072e+03 -7.715297266867e+03 2.816494783195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 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= 690000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.33D+03 2.12D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.02D+02 3.32D+00. 135 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.67D-01 9.55D-02. 135 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 5.87D-04 1.78D-03. 112 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.11D-07 2.67D-05. 20 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.44D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.71D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 675 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.482 -42.048 278.696 6.808 -2.990 134.290 782.548 -107.338 617.485 28.556 -6.921 243.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7632.300S Mon Mar 5 17:47:08 2018 -18.84087 -18.79741 -18.77042 -18.73734 -18.72891 -14.07624 -14.02286 -10.06280 -10.00747 -9.99803 -9.97607 -9.97232 -9.97151 -9.96458 -9.95117 -9.94894 -9.94758 -9.94733 -9.93156 -9.93107 -9.93036 -9.92990 -9.92880 -9.92492 -9.92415 -9.90541 -9.88268 -1.04977 -0.97202 -0.96332 -0.94132 -0.91475 -0.89528 -0.88489 -0.79492 -0.78881 -0.76387 -0.73140 -0.72914 -0.70487 -0.69152 -0.67183 -0.65272 -0.64328 -0.60364 -0.59155 -0.58477 -0.56883 -0.55967 -0.55103 -0.53697 -0.50985 -0.50063 -0.49119 -0.47255 -0.46523 -0.45907 -0.45320 -0.44605 -0.44454 -0.42115 -0.41973 -0.41662 -0.41149 -0.40148 -0.39411 -0.39296 -0.38925 -0.38821 -0.38348 -0.38036 -0.37375 -0.36622 -0.36002 -0.35023 -0.34645 -0.33760 -0.33736 -0.33149 -0.33003 -0.31661 -0.30520 -0.30416 -0.30271 -0.29564 -0.29078 -0.27681 -0.26341 -0.25725 -0.24740 -0.23788 -0.23054 -0.22941 -0.21239 -0.19848 -0.19525 -0.11636 -0.08806 -0.08017 -0.06157 -0.04583 -0.02555 0.01065 0.01996 0.05024 0.05507 0.06455 0.07350 0.08692 0.09598 0.09946 0.10477 0.10676 0.10954 0.11566 0.11863 0.12002 0.12464 0.12903 0.13458 0.13942 0.14084 0.14971 0.15679 0.15774 0.16249 0.16946 0.17600 0.18109 0.18405 0.18822 0.19349 0.19750 0.19995 0.20535 0.20647 0.21174 0.21587 0.22370 0.22607 0.23375 0.23751 0.23864 0.24784 0.25407 0.25824 0.26057 0.26872 0.27281 0.28161 0.28548 0.28782 0.29192 0.29497 0.30144 0.30527 0.31262 0.32033 0.32671 0.33209 0.33251 0.34116 0.34427 0.34804 0.35004 0.35300 0.35823 0.36308 0.36546 0.37166 0.37332 0.38050 0.38240 0.39149 0.40055 0.40407 0.40807 0.41043 0.41741 0.42006 0.42897 0.43796 0.44094 0.45300 0.45645 0.46853 0.47323 0.47968 0.48397 0.48562 0.50199 0.50433 0.51125 0.51978 0.52823 0.53915 0.54185 0.55348 0.56220 0.57685 0.58464 0.58956 0.60520 0.61259 0.61483 0.62240 0.63298 0.63662 0.65355 0.66031 0.66915 0.67133 0.67526 0.68205 0.69826 0.71361 0.72274 0.73858 0.75939 0.77334 0.78262 0.79075 0.80250 0.80856 0.82209 0.83550 0.85074 0.85986 0.87171 0.88334 0.89884 0.90790 0.91189 0.92431 0.93259 0.93606 0.93941 0.95449 0.97034 0.97591 0.98514 0.99520 1.00512 1.01275 1.03153 1.04937 1.05961 1.06912 1.07387 1.08724 1.09890 1.10013 1.10970 1.11425 1.12088 1.13434 1.14401 1.16155 1.16820 1.19173 1.20416 1.22696 1.25772 1.27803 1.29436 1.30237 1.31663 1.33949 1.37293 1.40397 1.44052 1.46158 1.47343 1.50335 1.59688 1.69920 1.70618 1.72098 1.76718 22.26554 22.39090 22.45342 22.46955 22.51381 22.53708 22.54956 22.56317 22.59069 22.60107 22.61766 22.63238 22.65135 22.66378 22.66454 22.68950 22.74392 22.74703 22.76241 22.79813 31.49349 31.54797 41.43900 41.50972 41.53109 41.55728 41.57611 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 42 43 44 45 O O O O O N N C C 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 -0.474379 -0.326437 -0.451720 -0.405914 -0.225035 -0.258350 0.020505 0.412628 0.407177 -0.506798 0.061039 0.388280 -0.322340 0.060627 -0.458306 0.067900 -0.407045 -0.491185 -0.501293 0.438818 0.045035 -0.040527 -0.708069 -0.403574 -0.327912 -0.246897 -0.225129 0.276834 0.275300 0.277864 0.259468 0.237105 0.260347 0.275817 0.217554 0.213873 0.251492 0.223188 0.365762 0.239253 0.267526 0.235175 0.373064 0.236860 0.392419 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 24 25 26 27 O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.108616 -0.326437 -0.078656 -0.013494 -0.225035 -0.258350 0.020505 0.412628 0.407177 0.045335 0.061039 0.388280 -0.322340 0.060627 -0.180443 0.067900 0.089527 -0.230837 -0.007921 0.438818 0.045035 -0.040527 -0.019517 -0.164321 -0.060386 -0.011722 0.011731 0.00000 2.91286241e+00 -1.31586628e+00 1.59261261e-02 4.36482346e+02 -4.20479088e+01 2.78695636e+02 6.80760223e+00 -2.99039734e+00 1.34290168e+02 -6.3909 -3.0330 -0.0007 -0.0004 0.0005 4.9502 24.4487 39.7040 50.0061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4052 39.6820 50.0028 58.4901 70.9214 82.1341 93.8047 110.4113 134.8102 152.9415 156.1257 180.5002 195.4864 209.4094 231.8279 241.1651 251.9056 270.4262 278.3602 298.1972 307.9119 315.1387 323.8927 333.6207 363.6873 405.5026 410.2418 442.4609 448.8518 479.3822 481.0421 507.5603 523.2140 535.9701 548.6040 572.0858 586.8521 614.0306 621.4751 634.9511 637.7997 645.2732 658.8774 697.0832 715.0954 724.0541 734.6895 752.8186 770.8922 775.9734 777.2464 796.7282 800.4616 867.5265 870.6051 878.6627 902.0017 913.6008 937.9678 943.9082 952.9542 959.8018 969.0227 989.9919 995.5865 999.1878 1018.5434 1039.1664 1049.4282 1073.5064 1095.9766 1103.5010 1134.9205 1144.0439 1158.7205 1161.4146 1173.4220 1180.2191 1190.7940 1204.1533 1232.2552 1247.2208 1253.6292 1276.1003 1280.3773 1297.6665 1314.2564 1316.1619 1334.6718 1349.2227 1362.7074 1382.9995 1388.4927 1390.4930 1400.9203 1409.7356 1424.0703 1455.6502 1462.1929 1467.7922 1477.2199 1478.0320 1487.4479 1498.6937 1505.5030 1547.0543 1559.3634 1618.6754 1626.7801 1630.0739 1645.2718 2956.4413 2987.7528 3005.9882 3018.7440 3053.7650 3067.7180 3083.9531 3104.5253 3123.8856 3132.9513 3141.1289 3158.2855 3164.7617 3172.8754 3201.0934 3416.9502 3469.7244 3500.9533 5.3598 5.5534 5.2958 8.5624 5.3736 4.5552 8.2221 2.5181 4.1222 5.6076 5.7259 3.5098 2.9314 2.2581 5.0102 4.0931 3.0542 3.9188 3.1722 3.0765 6.9114 4.1406 4.2724 2.7382 2.7129 3.6426 1.7185 5.9389 6.3218 2.9697 3.9814 3.9990 4.0485 4.6043 5.4847 3.2552 6.4556 4.9335 5.2942 1.7911 2.0621 4.6006 1.7300 5.4612 5.2210 4.9440 4.2521 4.6592 1.3441 1.9712 2.7617 4.1561 3.0521 1.5334 5.1784 1.5499 4.0184 1.5602 2.5731 2.9108 2.4827 4.5838 1.3978 3.4621 1.7793 1.3802 2.1841 3.5648 2.6302 2.4913 2.7865 2.3574 1.8863 2.0596 1.7521 1.1090 1.6738 1.6277 2.4766 1.6050 2.6161 2.1217 2.2371 1.4187 1.5440 2.4656 1.5189 2.0403 1.4348 2.9464 1.8806 1.3147 1.2670 2.1684 6.0760 3.3596 2.7020 1.0868 1.8357 1.7658 1.0769 1.1935 1.0571 4.1486 4.4193 7.7606 8.5983 6.7473 7.8581 9.0713 8.6978 1.0716 1.0368 1.0597 1.0607 1.1031 1.0995 1.1004 1.1005 1.0880 1.0932 1.0890 1.0946 1.0906 1.0997 1.0917 1.0651 1.0650 1.0641 0.0019 0.0052 0.0078 0.0173 0.0159 0.0181 0.0426 0.0181 0.0441 0.0773 0.0822 0.0674 0.0660 0.0583 0.1586 0.1403 0.1142 0.1688 0.1448 0.1612 0.3861 0.2423 0.2641 0.1796 0.2114 0.3529 0.1704 0.6850 0.7504 0.4021 0.5428 0.6070 0.6530 0.7793 0.9726 0.6277 1.3099 1.0959 1.2048 0.4255 0.4942 1.1286 0.4425 1.5635 1.5730 1.5271 1.3522 1.5558 0.4706 0.6993 0.9830 1.5544 1.1522 0.6800 2.3125 0.7050 1.9263 0.7673 1.3338 1.5280 1.3283 2.4879 0.7733 1.9992 1.0391 0.8119 1.3350 2.2680 1.7067 1.6916 1.9720 1.6913 1.4315 1.5883 1.3860 0.8813 1.3579 1.3358 2.0691 1.3711 2.3405 1.9445 2.0714 1.3611 1.4913 2.4462 1.5458 2.0824 1.5059 3.1601 2.0576 1.4815 1.4392 2.4702 7.0258 3.9338 3.2285 1.3568 2.3124 2.2414 1.3846 1.5362 1.3780 5.4900 5.9016 10.9435 12.3185 10.4159 12.2525 14.2015 13.8719 5.5186 5.4529 5.6419 5.6952 6.0609 6.0967 6.1662 6.2493 6.2555 6.3222 6.3305 6.4328 6.4360 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